data_M7O # _chem_comp.id M7O _chem_comp.name "2-[(phenylmethyl)carbamoylamino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-06 _chem_comp.pdbx_modified_date 2017-02-10 _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 270.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7O _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 5MT4 _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 M7O C3 C1 C 0 1 N N N 9.203 11.174 7.650 -2.385 1.126 -0.481 C3 M7O 1 M7O C11 C2 C 0 1 Y N N 7.804 8.104 10.528 -6.080 -0.884 0.259 C11 M7O 2 M7O C13 C3 C 0 1 Y N N 7.002 8.507 9.442 -5.587 0.018 1.183 C13 M7O 3 M7O C15 C4 C 0 1 Y N N 7.419 9.486 8.516 -4.391 0.669 0.943 C15 M7O 4 M7O C17 C5 C 0 1 N N N 9.370 10.964 5.169 -0.012 0.776 -0.050 C17 M7O 5 M7O C21 C6 C 0 1 Y N N 9.748 10.420 2.744 2.320 0.457 0.253 C21 M7O 6 M7O C22 C7 C 0 1 Y N N 9.198 9.446 1.906 3.333 -0.496 0.064 C22 M7O 7 M7O C23 C8 C 0 1 Y N N 9.125 9.670 0.494 4.650 -0.072 -0.136 C23 M7O 8 M7O C25 C9 C 0 1 Y N N 9.585 10.882 -0.081 4.944 1.273 -0.149 C25 M7O 9 M7O C27 C10 C 0 1 Y N N 10.154 11.851 0.761 3.941 2.211 0.038 C27 M7O 10 M7O C29 C11 C 0 1 Y N N 10.225 11.637 2.152 2.635 1.809 0.231 C29 M7O 11 M7O N1 N1 N 0 1 N N N 9.635 10.500 6.424 -1.280 0.335 0.067 N1 M7O 12 M7O C6 C12 C 0 1 Y N N 8.683 10.111 8.662 -3.688 0.417 -0.220 C6 M7O 13 M7O C7 C13 C 0 1 Y N N 9.473 9.752 9.772 -4.182 -0.485 -1.144 C7 M7O 14 M7O C9 C14 C 0 1 Y N N 9.029 8.744 10.701 -5.378 -1.135 -0.905 C9 M7O 15 M7O O18 O1 O 0 1 N N N 8.800 12.092 5.001 0.215 1.831 -0.610 O18 M7O 16 M7O N19 N2 N 0 1 N N N 9.834 10.155 4.153 1.004 0.048 0.454 N19 M7O 17 M7O C31 C15 C 0 1 N N N 8.650 8.157 2.454 3.011 -1.934 0.079 C31 M7O 18 M7O O32 O2 O 0 1 N N N 8.759 7.774 3.618 4.000 -2.847 0.007 O32 M7O 19 M7O O33 O3 O 0 1 N N N 7.973 7.417 1.580 1.854 -2.296 0.157 O33 M7O 20 M7O H1 H1 H 0 1 N N N 10.052 11.717 8.090 -2.402 2.106 -0.004 H1 M7O 21 M7O H2 H2 H 0 1 N N N 8.396 11.884 7.415 -2.246 1.248 -1.556 H2 M7O 22 M7O H3 H3 H 0 1 N N N 7.480 7.326 11.203 -7.013 -1.395 0.448 H3 M7O 23 M7O H4 H4 H 0 1 N N N 6.032 8.049 9.314 -6.135 0.214 2.092 H4 M7O 24 M7O H5 H5 H 0 1 N N N 6.774 9.760 7.694 -4.005 1.373 1.665 H5 M7O 25 M7O H6 H6 H 0 1 N N N 8.712 8.903 -0.144 5.435 -0.799 -0.282 H6 M7O 26 M7O H7 H7 H 0 1 N N N 9.500 11.056 -1.143 5.962 1.599 -0.304 H7 M7O 27 M7O H8 H8 H 0 1 N N N 10.540 12.767 0.339 4.182 3.264 0.027 H8 M7O 28 M7O H9 H9 H 0 1 N N N 10.647 12.404 2.785 1.860 2.546 0.376 H9 M7O 29 M7O H10 H10 H 0 1 N N N 10.155 9.650 6.512 -1.461 -0.507 0.513 H10 M7O 30 M7O H11 H11 H 0 1 N N N 10.424 10.239 9.929 -3.633 -0.681 -2.053 H11 M7O 31 M7O H12 H12 H 0 1 N N N 9.654 8.481 11.542 -5.761 -1.843 -1.625 H12 M7O 32 M7O H13 H13 H 0 1 N N N 10.274 9.299 4.424 0.819 -0.760 0.957 H13 M7O 33 M7O H14 H14 H 0 1 N N N 8.308 6.944 3.722 3.739 -3.778 0.020 H14 M7O 34 # 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 M7O C25 C23 DOUB Y N 1 M7O C25 C27 SING Y N 2 M7O C23 C22 SING Y N 3 M7O C27 C29 DOUB Y N 4 M7O O33 C31 DOUB N N 5 M7O C22 C31 SING N N 6 M7O C22 C21 DOUB Y N 7 M7O C29 C21 SING Y N 8 M7O C31 O32 SING N N 9 M7O C21 N19 SING N N 10 M7O N19 C17 SING N N 11 M7O O18 C17 DOUB N N 12 M7O C17 N1 SING N N 13 M7O N1 C3 SING N N 14 M7O C3 C6 SING N N 15 M7O C15 C6 DOUB Y N 16 M7O C15 C13 SING Y N 17 M7O C6 C7 SING Y N 18 M7O C13 C11 DOUB Y N 19 M7O C7 C9 DOUB Y N 20 M7O C11 C9 SING Y N 21 M7O C3 H1 SING N N 22 M7O C3 H2 SING N N 23 M7O C11 H3 SING N N 24 M7O C13 H4 SING N N 25 M7O C15 H5 SING N N 26 M7O C23 H6 SING N N 27 M7O C25 H7 SING N N 28 M7O C27 H8 SING N N 29 M7O C29 H9 SING N N 30 M7O N1 H10 SING N N 31 M7O C7 H11 SING N N 32 M7O C9 H12 SING N N 33 M7O N19 H13 SING N N 34 M7O O32 H14 SING N N 35 # 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 M7O InChI InChI 1.03 "InChI=1S/C15H14N2O3/c18-14(19)12-8-4-5-9-13(12)17-15(20)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)" M7O InChIKey InChI 1.03 QCLRLHJAKXQKSY-UHFFFAOYSA-N M7O SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1NC(=O)NCc2ccccc2" M7O SMILES CACTVS 3.385 "OC(=O)c1ccccc1NC(=O)NCc2ccccc2" M7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)Nc2ccccc2C(=O)O" M7O SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)Nc2ccccc2C(=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 M7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(phenylmethyl)carbamoylamino]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 M7O "Create component" 2017-01-06 RCSB M7O "Initial release" 2017-02-15 RCSB #