data_JYH # _chem_comp.id JYH _chem_comp.name "4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-08 _chem_comp.pdbx_modified_date 2014-03-14 _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 367.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYH _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 4JYH _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 JYH CAJ CAJ C 0 1 Y N N -15.231 -12.093 -34.243 4.080 1.525 0.729 CAJ JYH 1 JYH CAM CAM C 0 1 Y N N -16.345 -11.758 -35.038 5.344 0.981 0.706 CAM JYH 2 JYH CAW CAW C 0 1 Y N N -17.380 -10.954 -34.524 5.577 -0.211 0.013 CAW JYH 3 JYH CAT CAT C 0 1 N N N -18.529 -10.607 -35.291 6.930 -0.798 -0.014 CAT JYH 4 JYH OAC OAC O 0 1 N N N -19.284 -9.645 -34.973 7.153 -1.946 -0.683 OAC JYH 5 JYH OAA OAA O 0 1 N N N -18.850 -11.287 -36.291 7.843 -0.245 0.566 OAA JYH 6 JYH CAN CAN C 0 1 Y N N -17.276 -10.507 -33.194 4.525 -0.845 -0.655 CAN JYH 7 JYH CAK CAK C 0 1 Y N N -16.165 -10.836 -32.416 3.264 -0.295 -0.627 CAK JYH 8 JYH CAV CAV C 0 1 Y N N -15.105 -11.609 -32.911 3.035 0.891 0.064 CAV JYH 9 JYH NAS NAS N 0 1 N N N -14.114 -11.905 -32.021 1.756 1.443 0.094 NAS JYH 10 JYH CAU CAU C 0 1 N N N -13.004 -12.700 -32.219 0.675 0.638 0.094 CAU JYH 11 JYH OAB OAB O 0 1 N N N -12.633 -13.171 -33.303 0.815 -0.568 0.166 OAB JYH 12 JYH CAX CAX C 0 1 Y N N -12.317 -13.067 -31.042 -0.679 1.220 0.009 CAX JYH 13 JYH CAR CAR C 0 1 Y N N -11.111 -13.777 -31.110 -1.788 0.388 0.015 CAR JYH 14 JYH CBB CBB C 0 1 Y N N -10.417 -14.221 -29.972 -3.069 0.946 -0.067 CBB JYH 15 JYH CAO CAO C 0 1 Y N N -12.881 -12.851 -29.780 -0.836 2.615 -0.074 CAO JYH 16 JYH CAQ CAQ C 0 1 Y N N -12.203 -13.276 -28.625 -2.070 3.173 -0.153 CAQ JYH 17 JYH CBA CBA C 0 1 Y N N -10.983 -13.958 -28.712 -3.215 2.353 -0.155 CBA JYH 18 JYH CAP CAP C 0 1 Y N N -10.319 -14.370 -27.537 -4.502 2.910 -0.238 CAP JYH 19 JYH CAG CAG C 0 1 Y N N -9.096 -15.048 -27.597 -5.599 2.102 -0.232 CAG JYH 20 JYH CAL CAL C 0 1 Y N N -8.535 -15.310 -28.861 -5.474 0.720 -0.146 CAL JYH 21 JYH CAZ CAZ C 0 1 Y N N -9.161 -14.895 -30.057 -4.225 0.128 -0.063 CAZ JYH 22 JYH CAY CAY C 0 1 Y N N -8.568 -15.183 -31.312 -4.100 -1.344 0.028 CAY JYH 23 JYH CAH CAH C 0 1 Y N N -8.283 -16.499 -31.696 -4.848 -2.054 0.967 CAH JYH 24 JYH CAE CAE C 0 1 Y N N -7.741 -16.772 -32.957 -4.727 -3.427 1.046 CAE JYH 25 JYH CAD CAD C 0 1 Y N N -7.460 -15.755 -33.858 -3.865 -4.098 0.198 CAD JYH 26 JYH CAF CAF C 0 1 Y N N -7.719 -14.445 -33.498 -3.121 -3.400 -0.736 CAF JYH 27 JYH CAI CAI C 0 1 Y N N -8.270 -14.178 -32.237 -3.237 -2.028 -0.829 CAI JYH 28 JYH H1 H1 H 0 1 N N N -14.459 -12.728 -34.652 3.898 2.443 1.268 H1 JYH 29 JYH H2 H2 H 0 1 N N N -16.406 -12.122 -36.053 6.155 1.474 1.222 H2 JYH 30 JYH H3 H3 H 0 1 N N N -20.011 -9.597 -35.583 8.056 -2.292 -0.672 H3 JYH 31 JYH H4 H4 H 0 1 N N N -18.065 -9.903 -32.770 4.702 -1.765 -1.191 H4 JYH 32 JYH H5 H5 H 0 1 N N N -16.120 -10.483 -31.396 2.451 -0.784 -1.143 H5 JYH 33 JYH H6 H6 H 0 1 N N N -14.203 -11.495 -31.113 1.643 2.406 0.115 H6 JYH 34 JYH H7 H7 H 0 1 N N N -10.695 -13.993 -32.083 -1.665 -0.683 0.082 H7 JYH 35 JYH H8 H8 H 0 1 N N N -13.838 -12.357 -29.694 0.038 3.251 -0.073 H8 JYH 36 JYH H9 H9 H 0 1 N N N -12.630 -13.073 -27.654 -2.175 4.246 -0.215 H9 JYH 37 JYH H10 H10 H 0 1 N N N -10.762 -14.159 -26.575 -4.622 3.981 -0.305 H10 JYH 38 JYH H11 H11 H 0 1 N N N -8.594 -15.363 -26.694 -6.583 2.542 -0.296 H11 JYH 39 JYH H12 H12 H 0 1 N N N -7.598 -15.844 -28.918 -6.359 0.102 -0.143 H12 JYH 40 JYH H13 H13 H 0 1 N N N -8.483 -17.311 -31.013 -5.520 -1.531 1.630 H13 JYH 41 JYH H14 H14 H 0 1 N N N -7.537 -17.796 -33.235 -5.306 -3.977 1.773 H14 JYH 42 JYH H15 H15 H 0 1 N N N -7.044 -15.983 -34.828 -3.771 -5.172 0.267 H15 JYH 43 JYH H16 H16 H 0 1 N N N -7.499 -13.637 -34.180 -2.450 -3.930 -1.396 H16 JYH 44 JYH H17 H17 H 0 1 N N N -8.473 -13.152 -31.969 -2.656 -1.484 -1.559 H17 JYH 45 # 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 JYH OAA CAT DOUB N N 1 JYH CAT OAC SING N N 2 JYH CAT CAW SING N N 3 JYH CAM CAW DOUB Y N 4 JYH CAM CAJ SING Y N 5 JYH CAW CAN SING Y N 6 JYH CAJ CAV DOUB Y N 7 JYH CAD CAF DOUB Y N 8 JYH CAD CAE SING Y N 9 JYH CAF CAI SING Y N 10 JYH OAB CAU DOUB N N 11 JYH CAN CAK DOUB Y N 12 JYH CAE CAH DOUB Y N 13 JYH CAV CAK SING Y N 14 JYH CAV NAS SING N N 15 JYH CAI CAY DOUB Y N 16 JYH CAU NAS SING N N 17 JYH CAU CAX SING N N 18 JYH CAH CAY SING Y N 19 JYH CAY CAZ SING N N 20 JYH CAR CAX DOUB Y N 21 JYH CAR CBB SING Y N 22 JYH CAX CAO SING Y N 23 JYH CAZ CBB DOUB Y N 24 JYH CAZ CAL SING Y N 25 JYH CBB CBA SING Y N 26 JYH CAO CAQ DOUB Y N 27 JYH CAL CAG DOUB Y N 28 JYH CBA CAQ SING Y N 29 JYH CBA CAP DOUB Y N 30 JYH CAG CAP SING Y N 31 JYH CAJ H1 SING N N 32 JYH CAM H2 SING N N 33 JYH OAC H3 SING N N 34 JYH CAN H4 SING N N 35 JYH CAK H5 SING N N 36 JYH NAS H6 SING N N 37 JYH CAR H7 SING N N 38 JYH CAO H8 SING N N 39 JYH CAQ H9 SING N N 40 JYH CAP H10 SING N N 41 JYH CAG H11 SING N N 42 JYH CAL H12 SING N N 43 JYH CAH H13 SING N N 44 JYH CAE H14 SING N N 45 JYH CAD H15 SING N N 46 JYH CAF H16 SING N N 47 JYH CAI H17 SING N N 48 # 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 JYH SMILES ACDLabs 12.01 "O=C(Nc1ccc(cc1)C(=O)O)c4cc3c(c2ccccc2)cccc3cc4" JYH InChI InChI 1.03 "InChI=1S/C24H17NO3/c26-23(25-20-13-11-18(12-14-20)24(27)28)19-10-9-17-7-4-8-21(22(17)15-19)16-5-2-1-3-6-16/h1-15H,(H,25,26)(H,27,28)" JYH InChIKey InChI 1.03 BVFVCDJTSNPOPW-UHFFFAOYSA-N JYH SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(NC(=O)c2ccc3cccc(c4ccccc4)c3c2)cc1" JYH SMILES CACTVS 3.370 "OC(=O)c1ccc(NC(=O)c2ccc3cccc(c4ccccc4)c3c2)cc1" JYH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cccc3c2cc(cc3)C(=O)Nc4ccc(cc4)C(=O)O" JYH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cccc3c2cc(cc3)C(=O)Nc4ccc(cc4)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 JYH "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid" JYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(8-phenylnaphthalen-2-yl)carbonylamino]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 JYH "Create component" 2013-04-08 RCSB JYH "Initial release" 2014-03-19 RCSB #