data_AV4 # _chem_comp.id AV4 _chem_comp.name "3-[3-(dimethylamino)phenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N O2" _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 241.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AV4 _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 5QAK _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 AV4 C10 C1 C 0 1 N N N 95.969 252.108 5.683 -4.280 -0.564 0.004 C10 AV4 1 AV4 C11 C2 C 0 1 Y N N 95.201 250.759 7.666 -3.088 1.623 -0.019 C11 AV4 2 AV4 C12 C3 C 0 1 Y N N 95.034 249.550 8.315 -1.922 2.362 -0.024 C12 AV4 3 AV4 C13 C4 C 0 1 Y N N 95.364 248.367 7.677 -0.695 1.727 -0.019 C13 AV4 4 AV4 C14 C5 C 0 1 Y N N 95.309 246.148 5.398 1.865 0.408 -0.006 C14 AV4 5 AV4 C2 C6 C 0 1 Y N N 95.674 244.965 4.745 3.095 -0.233 0.006 C2 AV4 6 AV4 C4 C7 C 0 1 Y N N 97.952 245.737 4.679 1.992 -2.366 0.029 C4 AV4 7 AV4 C5 C8 C 0 1 Y N N 97.588 246.897 5.329 0.763 -1.736 0.011 C5 AV4 8 AV4 C7 C9 C 0 1 Y N N 95.870 248.376 6.376 -0.626 0.334 -0.008 C7 AV4 9 AV4 C6 C10 C 0 1 Y N N 96.266 247.119 5.698 0.693 -0.345 -0.001 C6 AV4 10 AV4 C8 C11 C 0 1 Y N N 96.026 249.601 5.731 -1.796 -0.418 -0.002 C8 AV4 11 AV4 C C12 C 0 1 N N N 93.345 244.219 4.826 5.570 -0.156 -0.112 C AV4 12 AV4 C1 C13 C 0 1 N N N 95.112 242.603 4.433 4.213 1.977 0.107 C1 AV4 13 AV4 C3 C14 C 0 1 Y N N 97.007 244.773 4.386 3.155 -1.621 0.024 C3 AV4 14 AV4 C9 C15 C 0 1 Y N N 95.702 250.794 6.370 -3.033 0.227 -0.002 C9 AV4 15 AV4 N N1 N 0 1 N N N 94.736 244.006 4.467 4.274 0.517 0.001 N AV4 16 AV4 O O1 O 0 1 N N N 97.065 252.657 5.923 -5.474 0.061 0.005 O AV4 17 AV4 O1 O2 O 0 1 N N N 95.090 252.562 4.902 -4.230 -1.778 0.005 O1 AV4 18 AV4 H10 H1 H 0 1 N N N 94.941 251.679 8.168 -4.044 2.125 -0.023 H10 AV4 19 AV4 H11 H2 H 0 1 N N N 94.645 249.529 9.322 -1.970 3.441 -0.034 H11 AV4 20 AV4 H12 H3 H 0 1 N N N 95.229 247.427 8.191 0.213 2.311 -0.024 H12 AV4 21 AV4 H13 H4 H 0 1 N N N 94.277 246.311 5.672 1.816 1.487 -0.015 H13 AV4 22 AV4 H7 H5 H 0 1 N N N 98.983 245.581 4.397 2.043 -3.445 0.038 H7 AV4 23 AV4 H8 H6 H 0 1 N N N 98.338 247.641 5.554 -0.144 -2.322 0.005 H8 AV4 24 AV4 H9 H7 H 0 1 N N N 96.404 249.625 4.720 -1.747 -1.497 0.011 H9 AV4 25 AV4 H H8 H 0 1 N N N 93.129 245.297 4.833 5.943 -0.395 0.884 H AV4 26 AV4 H1 H9 H 0 1 N N N 92.696 243.720 4.091 5.454 -1.074 -0.687 H1 AV4 27 AV4 H2 H10 H 0 1 N N N 93.156 243.801 5.826 6.278 0.502 -0.616 H2 AV4 28 AV4 H4 H11 H 0 1 N N N 94.229 241.992 4.195 3.172 2.294 0.172 H4 AV4 29 AV4 H3 H12 H 0 1 N N N 95.883 242.449 3.664 4.747 2.299 1.002 H3 AV4 30 AV4 H5 H13 H 0 1 N N N 95.509 242.306 5.415 4.675 2.425 -0.772 H5 AV4 31 AV4 H6 H14 H 0 1 N N N 97.302 243.867 3.877 4.114 -2.119 0.038 H6 AV4 32 AV4 H14 H15 H 0 1 N N N 97.130 253.465 5.427 -6.262 -0.499 0.009 H14 AV4 33 # 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 AV4 C3 C4 DOUB Y N 1 AV4 C3 C2 SING Y N 2 AV4 C1 N SING N N 3 AV4 N C2 SING N N 4 AV4 N C SING N N 5 AV4 C4 C5 SING Y N 6 AV4 C2 C14 DOUB Y N 7 AV4 O1 C10 DOUB N N 8 AV4 C5 C6 DOUB Y N 9 AV4 C14 C6 SING Y N 10 AV4 C10 O SING N N 11 AV4 C10 C9 SING N N 12 AV4 C6 C7 SING N N 13 AV4 C8 C9 DOUB Y N 14 AV4 C8 C7 SING Y N 15 AV4 C9 C11 SING Y N 16 AV4 C7 C13 DOUB Y N 17 AV4 C11 C12 DOUB Y N 18 AV4 C13 C12 SING Y N 19 AV4 C11 H10 SING N N 20 AV4 C12 H11 SING N N 21 AV4 C13 H12 SING N N 22 AV4 C14 H13 SING N N 23 AV4 C4 H7 SING N N 24 AV4 C5 H8 SING N N 25 AV4 C8 H9 SING N N 26 AV4 C H SING N N 27 AV4 C H1 SING N N 28 AV4 C H2 SING N N 29 AV4 C1 H4 SING N N 30 AV4 C1 H3 SING N N 31 AV4 C1 H5 SING N N 32 AV4 C3 H6 SING N N 33 AV4 O H14 SING N N 34 # 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 AV4 InChI InChI 1.03 "InChI=1S/C15H15NO2/c1-16(2)14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(17)18/h3-10H,1-2H3,(H,17,18)" AV4 InChIKey InChI 1.03 IGKUVSHRCBIVKZ-UHFFFAOYSA-N AV4 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc(c1)c2cccc(c2)C(O)=O" AV4 SMILES CACTVS 3.385 "CN(C)c1cccc(c1)c2cccc(c2)C(O)=O" AV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)c1cccc(c1)c2cccc(c2)C(=O)O" AV4 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)c1cccc(c1)c2cccc(c2)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 AV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(dimethylamino)phenyl]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 AV4 "Create component" 2017-07-27 RCSB AV4 "Initial release" 2018-01-10 RCSB #