data_3M0 # _chem_comp.id 3M0 _chem_comp.name "2-azanyl-3-methyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-methylanthranilate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3M0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4OWQ _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 3M0 OAC O1 O 0 1 N N N -20.331 -33.571 19.177 2.185 -1.329 0.104 OAC 3M0 1 3M0 CAH C1 C 0 1 N N N -19.517 -34.492 18.900 1.936 -0.144 0.011 CAH 3M0 2 3M0 OAD O2 O 0 1 N N N -19.397 -35.463 19.675 2.939 0.749 -0.098 OAD 3M0 3 3M0 CAK C2 C 0 1 Y N N -18.736 -34.393 17.746 0.537 0.317 0.011 CAK 3M0 4 3M0 CAG C3 C 0 1 Y N N -17.968 -35.463 17.266 0.247 1.684 0.029 CAG 3M0 5 3M0 CAE C4 C 0 1 Y N N -17.205 -35.292 16.098 -1.064 2.108 0.029 CAE 3M0 6 3M0 CAF C5 C 0 1 Y N N -17.227 -34.066 15.424 -2.099 1.186 0.011 CAF 3M0 7 3M0 CAI C6 C 0 1 Y N N -17.988 -33.002 15.891 -1.829 -0.167 -0.007 CAI 3M0 8 3M0 CAA C7 C 0 1 N N N -17.973 -31.793 15.199 -2.962 -1.160 -0.026 CAA 3M0 9 3M0 CAJ C8 C 0 1 Y N N -18.727 -33.186 17.056 -0.514 -0.614 -0.013 CAJ 3M0 10 3M0 NAB N1 N 0 1 N N N -19.462 -32.180 17.537 -0.240 -1.975 -0.032 NAB 3M0 11 3M0 H1 H1 H 0 1 N N N -19.983 -35.353 20.415 3.841 0.399 -0.098 H1 3M0 12 3M0 H2 H2 H 0 1 N N N -17.963 -36.408 17.788 1.049 2.407 0.043 H2 3M0 13 3M0 H3 H3 H 0 1 N N N -16.603 -36.106 15.721 -1.286 3.165 0.042 H3 3M0 14 3M0 H4 H4 H 0 1 N N N -16.642 -33.945 14.524 -3.123 1.529 0.017 H4 3M0 15 3M0 H5 H5 H 0 1 N N N -18.775 -31.791 14.446 -3.231 -1.385 -1.058 H5 3M0 16 3M0 H6 H6 H 0 1 N N N -18.131 -30.965 15.905 -2.651 -2.076 0.477 H6 3M0 17 3M0 H7 H7 H 0 1 N N N -17.001 -31.669 14.699 -3.825 -0.737 0.490 H7 3M0 18 3M0 H8 H8 H 0 1 N N N -19.927 -32.475 18.372 -0.964 -2.615 -0.122 H8 3M0 19 3M0 H9 H9 H 0 1 N N N -18.868 -31.402 17.744 0.676 -2.287 0.046 H9 3M0 20 # # 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 3M0 CAA CAI SING N N 1 3M0 CAF CAI DOUB Y N 2 3M0 CAF CAE SING Y N 3 3M0 CAI CAJ SING Y N 4 3M0 CAE CAG DOUB Y N 5 3M0 CAJ NAB SING N N 6 3M0 CAJ CAK DOUB Y N 7 3M0 CAG CAK SING Y N 8 3M0 CAK CAH SING N N 9 3M0 CAH OAC DOUB N N 10 3M0 CAH OAD SING N N 11 3M0 OAD H1 SING N N 12 3M0 CAG H2 SING N N 13 3M0 CAE H3 SING N N 14 3M0 CAF H4 SING N N 15 3M0 CAA H5 SING N N 16 3M0 CAA H6 SING N N 17 3M0 CAA H7 SING N N 18 3M0 NAB H8 SING N N 19 3M0 NAB H9 SING N N 20 # # 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 3M0 SMILES ACDLabs 12.01 "O=C(O)c1cccc(c1N)C" 3M0 InChI InChI 1.03 "InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)" 3M0 InChIKey InChI 1.03 WNAJXPYVTFYEST-UHFFFAOYSA-N 3M0 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(C(O)=O)c1N" 3M0 SMILES CACTVS 3.385 "Cc1cccc(C(O)=O)c1N" 3M0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1N)C(=O)O" 3M0 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1N)C(=O)O" # # 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 3M0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-3-methylbenzoic acid" 3M0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-3-methyl-benzoic 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 3M0 "Create component" 2014-02-06 RCSB 3M0 "Initial release" 2014-04-23 RCSB 3M0 "Modify descriptor" 2014-09-05 RCSB 3M0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3M0 _pdbx_chem_comp_synonyms.name 3-methylanthranilate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##