data_AIB # _chem_comp.id AIB _chem_comp.name "ALPHA-AMINOISOBUTYRIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 103.120 _chem_comp.one_letter_code A _chem_comp.three_letter_code AIB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AMT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal AIB N N N 0 1 N N N 48.065 2.462 -1.964 -1.298 0.711 0.969 N AIB 1 AIB CA CA C 0 1 N N N 46.920 3.266 -2.573 -0.053 0.002 0.646 CA AIB 2 AIB C C C 0 1 N N N 45.865 2.301 -3.116 0.144 -0.009 -0.847 C AIB 3 AIB O O1 O 0 1 N N N 44.700 2.587 -2.746 1.261 -0.025 -1.308 O AIB 4 AIB OXT O2 O 0 1 N Y N 46.136 1.294 -3.808 -0.919 -0.003 -1.665 OXT AIB 5 AIB CB1 CB1 C 0 1 N N N 47.457 4.132 -3.656 1.126 0.715 1.311 CB1 AIB 6 AIB CB2 CB2 C 0 1 N N N 46.329 4.215 -1.516 -0.136 -1.435 1.161 CB2 AIB 7 AIB H 1HN H 0 1 N N N 48.768 3.105 -1.601 -1.199 1.649 0.612 H AIB 8 AIB H2 2HN H 0 1 N Y N 48.457 1.787 -2.620 -2.030 0.272 0.430 H2 AIB 9 AIB HO2 HO2 H 0 1 N N N 45.480 0.694 -4.145 -0.792 -0.010 -2.624 HO2 AIB 10 AIB HB11 1HB1 H 0 0 N N N 46.620 4.719 -4.101 0.983 0.723 2.391 HB11 AIB 11 AIB HB12 2HB1 H 0 0 N N N 48.291 4.782 -3.304 2.050 0.189 1.071 HB12 AIB 12 AIB HB13 3HB1 H 0 0 N N N 48.022 3.551 -4.422 1.185 1.739 0.944 HB13 AIB 13 AIB HB21 1HB2 H 0 0 N N N 45.492 4.802 -1.961 0.787 -1.961 0.921 HB21 AIB 14 AIB HB22 2HB2 H 0 0 N N N 46.015 3.672 -0.593 -0.279 -1.426 2.242 HB22 AIB 15 AIB HB23 3HB2 H 0 0 N N N 47.106 4.871 -1.060 -0.976 -1.943 0.687 HB23 AIB 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal AIB N CA SING N N 1 AIB N H SING N N 2 AIB N H2 SING N N 3 AIB CA C SING N N 4 AIB CA CB1 SING N N 5 AIB CA CB2 SING N N 6 AIB C O DOUB N N 7 AIB C OXT SING N N 8 AIB OXT HO2 SING N N 9 AIB CB1 HB11 SING N N 10 AIB CB1 HB12 SING N N 11 AIB CB1 HB13 SING N N 12 AIB CB2 HB21 SING N N 13 AIB CB2 HB22 SING N N 14 AIB CB2 HB23 SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AIB SMILES ACDLabs 10.04 O=C(O)C(N)(C)C AIB SMILES_CANONICAL CACTVS 3.341 CC(C)(N)C(O)=O AIB SMILES CACTVS 3.341 CC(C)(N)C(O)=O AIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C(=O)O)N AIB SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(C(=O)O)N AIB InChI InChI 1.03 InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) AIB InChIKey InChI 1.03 FUOOLUPWFVMBKG-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AIB "SYSTEMATIC NAME" ACDLabs 10.04 2-methyl-L-alanine AIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-2-methyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site _pdbx_chem_comp_audit.annotator _pdbx_chem_comp_audit.details AIB "Create component" 1999-07-08 RCSB ? ? AIB "Modify descriptor" 2011-06-04 RCSB ? ? # _pdbe_chem_comp_drugbank_details.comp_id AIB _pdbe_chem_comp_drugbank_details.drugbank_id DB02952 _pdbe_chem_comp_drugbank_details.type "small molecule" _pdbe_chem_comp_drugbank_details.name "2-aminoisobutyric acid" _pdbe_chem_comp_drugbank_details.description . _pdbe_chem_comp_drugbank_details.cas_number 62-57-7 _pdbe_chem_comp_drugbank_details.mechanism_of_action . # _pdbe_chem_comp_drugbank_classification.comp_id AIB _pdbe_chem_comp_drugbank_classification.drugbank_id DB02952 _pdbe_chem_comp_drugbank_classification.parent "Alpha amino acids" _pdbe_chem_comp_drugbank_classification.kingdom "Organic compounds" _pdbe_chem_comp_drugbank_classification.class "Carboxylic acids and derivatives" _pdbe_chem_comp_drugbank_classification.superclass "Organic acids and derivatives" _pdbe_chem_comp_drugbank_classification.description "This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)." # loop_ _pdbe_chem_comp_drugbank_targets.comp_id _pdbe_chem_comp_drugbank_targets.drugbank_id _pdbe_chem_comp_drugbank_targets.name _pdbe_chem_comp_drugbank_targets.organism _pdbe_chem_comp_drugbank_targets.uniprot_id _pdbe_chem_comp_drugbank_targets.pharmacologically_active _pdbe_chem_comp_drugbank_targets.ordinal AIB DB02952 Corticoliberin Humans P06850 unknown 1 AIB DB02952 "Pro-neuropeptide Y" Humans P01303 unknown 2 # loop_ _pdbe_chem_comp_synonyms.comp_id _pdbe_chem_comp_synonyms.name _pdbe_chem_comp_synonyms.provenance _pdbe_chem_comp_synonyms.type AIB "2-Amino-2-methylpropanoic acid" DrugBank . AIB "2-aminoisobutyric acid" DrugBank . AIB "alpha-Aminoisobutyric acid" DrugBank . AIB alpha-Methylalanine DrugBank . AIB "α-aminoisobutanoic acid" DrugBank . AIB "α-aminoisobutyric acid" DrugBank . AIB "α-methylalanine" DrugBank . AIB "α,α-dimethylglycine" DrugBank . # loop_ _software.name _software.version _software.description rdkit 2020.03.4 "Core functionality." pdbeccdutils 0.5.6 "Wrapper to provide 2D templates and molecular fragments." # loop_ _pdbe_chem_comp_atom_depiction.comp_id _pdbe_chem_comp_atom_depiction.atom_id _pdbe_chem_comp_atom_depiction.element _pdbe_chem_comp_atom_depiction.model_Cartn_x _pdbe_chem_comp_atom_depiction.model_Cartn_y _pdbe_chem_comp_atom_depiction.pdbx_ordinal AIB N N 3.805 -1.097 1 AIB CA C 5.104 -0.347 2 AIB C C 6.404 0.403 3 AIB O O 7.702 -0.347 4 AIB OXT O 6.404 1.903 5 AIB CB1 C 4.354 0.952 6 AIB CB2 C 5.854 -1.646 7 # loop_ _pdbe_chem_comp_bond_depiction.comp_id _pdbe_chem_comp_bond_depiction.atom_id_1 _pdbe_chem_comp_bond_depiction.atom_id_2 _pdbe_chem_comp_bond_depiction.value_order _pdbe_chem_comp_bond_depiction.bond_dir _pdbe_chem_comp_bond_depiction.pdbx_ordinal AIB N CA SINGLE NONE 1 AIB CA C SINGLE NONE 2 AIB CA CB1 SINGLE NONE 3 AIB CA CB2 SINGLE NONE 4 AIB C O DOUBLE NONE 5 AIB C OXT SINGLE NONE 6 # _pdbe_chem_comp_substructure.comp_id AIB _pdbe_chem_comp_substructure.substructure_name peptide _pdbe_chem_comp_substructure.id F1 _pdbe_chem_comp_substructure.substructure_type fragment _pdbe_chem_comp_substructure.substructure_smiles NCC=O _pdbe_chem_comp_substructure.substructure_inchis InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2 _pdbe_chem_comp_substructure.substructure_inchikeys LYIIBVSRGJSHAV-UHFFFAOYSA-N # loop_ _pdbe_chem_comp_substructure_mapping.comp_id _pdbe_chem_comp_substructure_mapping.atom_id _pdbe_chem_comp_substructure_mapping.substructure_id _pdbe_chem_comp_substructure_mapping.substructure_ordinal AIB O F1 1 AIB C F1 1 AIB CA F1 1 AIB N F1 1 # _pdbe_chem_comp_rdkit_properties.comp_id AIB _pdbe_chem_comp_rdkit_properties.exactmw 103.063 _pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 _pdbe_chem_comp_rdkit_properties.lipinskiHBD 3 _pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4 _pdbe_chem_comp_rdkit_properties.NumHBD 2 _pdbe_chem_comp_rdkit_properties.NumHBA 3 _pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 _pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 _pdbe_chem_comp_rdkit_properties.FractionCSP3 0.750 _pdbe_chem_comp_rdkit_properties.NumRings 0 _pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 _pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 _pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 _pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 _pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 _pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 _pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 _pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 _pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 _pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 _pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 _pdbe_chem_comp_rdkit_properties.labuteASA 54.977 _pdbe_chem_comp_rdkit_properties.tpsa 63.320 _pdbe_chem_comp_rdkit_properties.CrippenClogP -0.192 _pdbe_chem_comp_rdkit_properties.CrippenMR 25.902 _pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 # loop_ _pdbe_chem_comp_external_mappings.comp_id _pdbe_chem_comp_external_mappings.source _pdbe_chem_comp_external_mappings.resource _pdbe_chem_comp_external_mappings.resource_id AIB UniChem ChEMBL CHEMBL1230906 AIB UniChem DrugBank DB02952 AIB UniChem "KEGG LIGAND" C03665 AIB UniChem ChEBI 27971 AIB UniChem ZINC ZINC000000901801 AIB UniChem PubChem 5245672 AIB UniChem PubChem 6119 AIB UniChem NMRShiftDB 20096820 AIB UniChem BindingDb 36629 AIB UniChem LipidMaps LMFA01100053 AIB UniChem BRENDA 124068 AIB UniChem BRENDA 124797 AIB UniChem BRENDA 172123 AIB UniChem BRENDA 1852 AIB UniChem BRENDA 22085 AIB UniChem BRENDA 224814 AIB UniChem BRENDA 29366 AIB UniChem BRENDA 8308 # loop_ _pdbe_chem_comp_rdkit_conformer.comp_id _pdbe_chem_comp_rdkit_conformer.atom_id _pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit _pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit _pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit _pdbe_chem_comp_rdkit_conformer.rdkit_method _pdbe_chem_comp_rdkit_conformer.rdkit_ordinal AIB N 0.321 0.843 -1.418 ETKDGv2 1 AIB CA -0.064 0.159 -0.177 ETKDGv2 2 AIB C 1.177 -0.337 0.557 ETKDGv2 3 AIB O 1.418 0.036 1.737 ETKDGv2 4 AIB OXT 2.067 -1.218 -0.055 ETKDGv2 5 AIB CB1 -0.972 -1.038 -0.513 ETKDGv2 6 AIB CB2 -0.863 1.151 0.693 ETKDGv2 7 AIB H 0.798 0.174 -2.066 ETKDGv2 8 AIB H2 1.011 1.599 -1.198 ETKDGv2 9 AIB HO2 1.923 -1.561 -0.996 ETKDGv2 10 AIB HB11 -1.278 -1.569 0.414 ETKDGv2 11 AIB HB12 -0.451 -1.762 -1.174 ETKDGv2 12 AIB HB13 -1.887 -0.693 -1.042 ETKDGv2 13 AIB HB21 -1.209 0.666 1.631 ETKDGv2 14 AIB HB22 -1.754 1.521 0.140 ETKDGv2 15 AIB HB23 -0.236 2.029 0.959 ETKDGv2 16 #