data_AVM # _chem_comp.id AVM _chem_comp.name "3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 382.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVM _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 5QB3 _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 AVM O2 O1 O 0 1 N N N 95.584 253.853 5.336 -1.086 4.372 0.031 O2 AVM 1 AVM C3 C1 C 0 1 Y N N 91.913 247.656 3.383 -4.678 -0.731 0.294 C3 AVM 2 AVM C4 C2 C 0 1 N N N 90.614 245.621 2.859 -6.980 -0.660 -0.302 C4 AVM 3 AVM C5 C3 C 0 1 N N N 90.368 244.461 3.774 -8.297 0.070 -0.361 C5 AVM 4 AVM C12 C4 C 0 1 Y N N 97.207 250.619 5.547 1.308 1.704 0.013 C12 AVM 5 AVM C13 C5 C 0 1 Y N N 96.196 251.567 5.413 0.067 2.342 0.041 C13 AVM 6 AVM C14 C6 C 0 1 N N N 96.506 253.034 5.565 -0.006 3.817 0.006 C14 AVM 7 AVM C15 C7 C 0 1 Y N N 98.041 248.258 5.325 2.694 -0.365 0.006 C15 AVM 8 AVM C17 C8 C 0 1 Y N N 97.873 247.019 4.696 2.754 -1.768 0.040 C17 AVM 9 AVM C18 C9 C 0 1 Y N N 98.860 246.079 4.692 3.950 -2.412 0.016 C18 AVM 10 AVM C19 C10 C 0 1 Y N N 100.100 246.322 5.327 5.144 -1.673 -0.044 C19 AVM 11 AVM C20 C11 C 0 1 Y N N 100.287 247.569 5.963 5.097 -0.257 -0.080 C20 AVM 12 AVM C21 C12 C 0 1 Y N N 101.171 245.405 5.360 6.396 -2.314 -0.070 C21 AVM 13 AVM C22 C13 C 0 1 Y N N 102.331 245.741 5.989 7.518 -1.536 -0.128 C22 AVM 14 AVM C23 C14 C 0 1 Y N N 102.430 246.989 6.585 7.402 -0.149 -0.161 C23 AVM 15 AVM O1 O2 O 0 1 N N N 97.669 253.349 5.916 1.125 4.547 -0.053 O1 AVM 16 AVM N N1 N 0 1 N N N 91.763 246.286 3.096 -5.926 -0.098 0.322 N AVM 17 AVM C C15 C 0 1 Y N N 92.165 250.145 4.571 -2.211 -2.000 0.227 C AVM 18 AVM O O3 O 0 1 N N N 89.786 245.988 2.031 -6.869 -1.753 -0.817 O AVM 19 AVM C1 C16 C 0 1 Y N N 90.928 249.703 4.135 -3.370 -2.746 0.287 C1 AVM 20 AVM C10 C17 C 0 1 Y N N 95.666 248.889 4.952 0.205 -0.439 0.100 C10 AVM 21 AVM C11 C18 C 0 1 Y N N 96.958 249.269 5.304 1.375 0.314 0.040 C11 AVM 22 AVM C16 C19 C 0 1 Y N N 99.244 248.520 5.952 3.850 0.388 -0.054 C16 AVM 23 AVM C2 C20 C 0 1 Y N N 90.799 248.469 3.525 -4.601 -2.118 0.321 C2 AVM 24 AVM C6 C21 C 0 1 Y N N 93.159 248.126 3.763 -3.518 0.026 0.232 C6 AVM 25 AVM C7 C22 C 0 1 Y N N 93.301 249.366 4.381 -2.279 -0.608 0.199 C7 AVM 26 AVM C8 C23 C 0 1 Y N N 94.636 249.816 4.821 -1.033 0.197 0.134 C8 AVM 27 AVM C9 C24 C 0 1 Y N N 94.916 251.160 5.058 -1.103 1.586 0.101 C9 AVM 28 AVM N1 N2 N 0 1 Y N N 101.464 247.895 6.591 6.233 0.445 -0.137 N1 AVM 29 AVM H4 H1 H 0 1 N N N 89.374 244.037 3.570 -8.163 1.021 -0.876 H4 AVM 30 AVM H5 H2 H 0 1 N N N 91.136 243.692 3.605 -9.025 -0.536 -0.902 H5 AVM 31 AVM H6 H3 H 0 1 N N N 90.414 244.802 4.819 -8.657 0.252 0.651 H6 AVM 32 AVM H10 H4 H 0 1 N N N 98.197 250.934 5.843 2.215 2.288 -0.035 H10 AVM 33 AVM H12 H5 H 0 1 N N N 96.938 246.802 4.201 1.839 -2.340 0.087 H12 AVM 34 AVM H13 H6 H 0 1 N N N 98.693 245.134 4.196 3.982 -3.491 0.044 H13 AVM 35 AVM H14 H7 H 0 1 N N N 101.071 244.439 4.888 6.469 -3.391 -0.044 H14 AVM 36 AVM H15 H8 H 0 1 N N N 103.159 245.048 6.023 8.495 -1.997 -0.149 H15 AVM 37 AVM H16 H9 H 0 1 N N N 103.358 247.239 7.078 8.297 0.453 -0.207 H16 AVM 38 AVM H17 H10 H 0 1 N N N 97.736 254.295 5.979 1.027 5.508 -0.074 H17 AVM 39 AVM H3 H11 H 0 1 N N N 92.603 245.745 3.064 -6.032 0.744 0.790 H3 AVM 40 AVM H H12 H 0 1 N N N 92.249 251.103 5.063 -1.251 -2.494 0.201 H AVM 41 AVM H1 H13 H 0 1 N N N 90.057 250.327 4.272 -3.316 -3.825 0.309 H1 AVM 42 AVM H9 H14 H 0 1 N N N 95.457 247.844 4.775 0.258 -1.518 0.122 H9 AVM 43 AVM H11 H15 H 0 1 N N N 99.389 249.471 6.443 3.795 1.467 -0.080 H11 AVM 44 AVM H2 H16 H 0 1 N N N 89.837 248.140 3.161 -5.505 -2.707 0.369 H2 AVM 45 AVM H7 H17 H 0 1 N N N 94.034 247.521 3.577 -3.575 1.104 0.211 H7 AVM 46 AVM H8 H18 H 0 1 N N N 94.129 251.894 4.965 -2.064 2.079 0.128 H8 AVM 47 # 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 AVM O C4 DOUB N N 1 AVM C4 N SING N N 2 AVM C4 C5 SING N N 3 AVM N C3 SING N N 4 AVM C3 C2 DOUB Y N 5 AVM C3 C6 SING Y N 6 AVM C2 C1 SING Y N 7 AVM C6 C7 DOUB Y N 8 AVM C1 C DOUB Y N 9 AVM C7 C SING Y N 10 AVM C7 C8 SING N N 11 AVM C18 C17 DOUB Y N 12 AVM C18 C19 SING Y N 13 AVM C17 C15 SING Y N 14 AVM C8 C10 DOUB Y N 15 AVM C8 C9 SING Y N 16 AVM C10 C11 SING Y N 17 AVM C9 C13 DOUB Y N 18 AVM C11 C15 SING N N 19 AVM C11 C12 DOUB Y N 20 AVM C15 C16 DOUB Y N 21 AVM C19 C21 DOUB Y N 22 AVM C19 C20 SING Y N 23 AVM O2 C14 DOUB N N 24 AVM C21 C22 SING Y N 25 AVM C13 C12 SING Y N 26 AVM C13 C14 SING N N 27 AVM C14 O1 SING N N 28 AVM C16 C20 SING Y N 29 AVM C20 N1 DOUB Y N 30 AVM C22 C23 DOUB Y N 31 AVM C23 N1 SING Y N 32 AVM C5 H4 SING N N 33 AVM C5 H5 SING N N 34 AVM C5 H6 SING N N 35 AVM C12 H10 SING N N 36 AVM C17 H12 SING N N 37 AVM C18 H13 SING N N 38 AVM C21 H14 SING N N 39 AVM C22 H15 SING N N 40 AVM C23 H16 SING N N 41 AVM O1 H17 SING N N 42 AVM N H3 SING N N 43 AVM C H SING N N 44 AVM C1 H1 SING N N 45 AVM C10 H9 SING N N 46 AVM C16 H11 SING N N 47 AVM C2 H2 SING N N 48 AVM C6 H7 SING N N 49 AVM C9 H8 SING N N 50 # 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 AVM InChI InChI 1.03 "InChI=1S/C24H18N2O3/c1-15(27)26-22-6-2-4-17(13-22)19-10-20(12-21(11-19)24(28)29)18-8-7-16-5-3-9-25-23(16)14-18/h2-14H,1H3,(H,26,27)(H,28,29)" AVM InChIKey InChI 1.03 HFHBEVQSZIRVAZ-UHFFFAOYSA-N AVM SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4c3)C(O)=O" AVM SMILES CACTVS 3.385 "CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4c3)C(O)=O" AVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)c2cc(cc(c2)C(=O)O)c3ccc4cccnc4c3" AVM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)c2cc(cc(c2)C(=O)O)c3ccc4cccnc4c3" # 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 AVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-acetamidophenyl)-5-quinolin-7-yl-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 AVM "Create component" 2017-07-27 RCSB AVM "Initial release" 2018-01-10 RCSB #