data_1NY # _chem_comp.id 1NY _chem_comp.name "4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 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 397.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NY _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 4JYG _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 1NY CAN CAN C 0 1 Y N N -9.523 9.037 -4.386 -3.713 0.472 0.607 CAN 1NY 1 1NY CAP CAP C 0 1 Y N N -10.011 8.526 -3.175 -5.010 0.923 0.516 CAP 1NY 2 1NY CBA CBA C 0 1 Y N N -9.722 7.199 -2.721 -6.002 0.090 -0.013 CBA 1NY 3 1NY CAU CAU C 0 1 N N N -10.284 6.703 -1.507 -7.393 0.569 -0.112 CAU 1NY 4 1NY OAE OAE O 0 1 N N N -9.974 5.592 -1.002 -7.678 1.688 0.265 OAE 1NY 5 1NY OAC OAC O 0 1 N N N -11.264 7.318 -0.992 -8.347 -0.234 -0.622 OAC 1NY 6 1NY CAQ CAQ C 0 1 Y N N -8.927 6.418 -3.546 -5.671 -1.197 -0.447 CAQ 1NY 7 1NY CAO CAO C 0 1 Y N N -8.417 6.941 -4.753 -4.372 -1.641 -0.352 CAO 1NY 8 1NY CAZ CAZ C 0 1 Y N N -8.686 8.240 -5.186 -3.386 -0.807 0.169 CAZ 1NY 9 1NY NAT NAT N 0 1 N N N -8.271 8.602 -6.420 -2.072 -1.260 0.262 NAT 1NY 10 1NY CAW CAW C 0 1 N N N -8.405 9.847 -6.937 -1.049 -0.404 0.068 CAW 1NY 11 1NY OAD OAD O 0 1 N N N -8.712 10.864 -6.297 -1.271 0.778 -0.106 OAD 1NY 12 1NY CAV CAV C 0 1 Y N N -8.098 9.956 -8.297 0.343 -0.903 0.066 CAV 1NY 13 1NY CAH CAH C 0 1 Y N N -8.118 11.235 -8.893 1.403 -0.019 -0.136 CAH 1NY 14 1NY CAX CAX C 0 1 Y N N -7.878 11.431 -10.257 2.705 -0.500 -0.135 CAX 1NY 15 1NY CAF CAF C 0 1 Y N N -7.775 8.827 -9.059 0.600 -2.260 0.272 CAF 1NY 16 1NY CAG CAG C 0 1 Y N N -7.584 8.985 -10.443 1.899 -2.730 0.272 CAG 1NY 17 1NY CBC CBC C 0 1 Y N N -7.457 10.260 -11.018 2.951 -1.860 0.068 CBC 1NY 18 1NY CBD CBD C 0 1 N N N -7.286 10.469 -12.560 4.370 -2.362 0.069 CBD 1NY 19 1NY CAA CAA C 0 1 N N N -5.803 10.831 -12.754 4.970 -2.187 1.466 CAA 1NY 20 1NY CAB CAB C 0 1 N N N -7.433 9.237 -13.407 4.385 -3.845 -0.308 CAB 1NY 21 1NY CAS CAS C 0 1 N N N -8.117 11.665 -13.081 5.202 -1.575 -0.942 CAS 1NY 22 1NY CAR CAR C 0 1 N N N -7.666 12.895 -12.222 5.032 -0.096 -0.734 CAR 1NY 23 1NY CAY CAY C 0 1 N N N -7.927 12.717 -10.848 3.853 0.415 -0.350 CAY 1NY 24 1NY CBB CBB C 0 1 Y N N -8.039 13.927 -10.156 3.696 1.877 -0.158 CBB 1NY 25 1NY CAL CAL C 0 1 Y N N -8.929 14.928 -10.527 3.437 2.393 1.111 CAL 1NY 26 1NY CAJ CAJ C 0 1 Y N N -8.924 16.131 -9.824 3.292 3.754 1.283 CAJ 1NY 27 1NY CAI CAI C 0 1 Y N N -7.992 16.403 -8.819 3.404 4.607 0.200 CAI 1NY 28 1NY CAK CAK C 0 1 Y N N -7.055 15.423 -8.487 3.661 4.101 -1.062 CAK 1NY 29 1NY CAM CAM C 0 1 Y N N -7.076 14.209 -9.154 3.814 2.742 -1.245 CAM 1NY 30 1NY H1 H1 H 0 1 N N N -9.788 10.035 -4.702 -2.946 1.115 1.015 H1 1NY 31 1NY H2 H2 H 0 1 N N N -10.631 9.160 -2.559 -5.262 1.918 0.852 H2 1NY 32 1NY H3 H3 H 0 1 N N N -11.617 6.807 -0.273 -9.244 0.124 -0.667 H3 1NY 33 1NY H4 H4 H 0 1 N N N -8.696 5.402 -3.262 -6.434 -1.843 -0.855 H4 1NY 34 1NY H5 H5 H 0 1 N N N -7.792 6.310 -5.367 -4.115 -2.635 -0.687 H5 1NY 35 1NY H6 H6 H 0 1 N N N -7.836 7.904 -6.989 -1.893 -2.191 0.468 H6 1NY 36 1NY H7 H7 H 0 1 N N N -8.326 12.094 -8.273 1.211 1.033 -0.292 H7 1NY 37 1NY H8 H8 H 0 1 N N N -7.675 7.857 -8.595 -0.220 -2.945 0.431 H8 1NY 38 1NY H9 H9 H 0 1 N N N -7.534 8.111 -11.075 2.092 -3.780 0.431 H9 1NY 39 1NY H10 H10 H 0 1 N N N -5.566 11.734 -12.173 4.383 -2.755 2.187 H10 1NY 40 1NY H11 H11 H 0 1 N N N -5.174 9.997 -12.408 5.998 -2.550 1.468 H11 1NY 41 1NY H12 H12 H 0 1 N N N -5.608 11.020 -13.820 4.957 -1.132 1.737 H12 1NY 42 1NY H13 H13 H 0 1 N N N -6.820 8.426 -12.986 3.955 -3.971 -1.301 H13 1NY 43 1NY H14 H14 H 0 1 N N N -8.488 8.928 -13.424 5.412 -4.209 -0.308 H14 1NY 44 1NY H15 H15 H 0 1 N N N -7.098 9.455 -14.432 3.799 -4.410 0.417 H15 1NY 45 1NY H16 H16 H 0 1 N N N -7.908 11.843 -14.146 6.253 -1.836 -0.822 H16 1NY 46 1NY H17 H17 H 0 1 N N N -9.192 11.475 -12.945 4.881 -1.836 -1.950 H17 1NY 47 1NY H18 H18 H 0 1 N N N -7.207 13.780 -12.636 5.873 0.564 -0.890 H18 1NY 48 1NY H21 H21 H 0 1 N N N -9.614 14.776 -11.348 3.348 1.728 1.957 H21 1NY 49 1NY H22 H22 H 0 1 N N N -9.666 16.879 -10.064 3.091 4.155 2.266 H22 1NY 50 1NY H23 H23 H 0 1 N N N -7.997 17.355 -8.308 3.290 5.672 0.339 H23 1NY 51 1NY H24 H24 H 0 1 N N N -6.321 15.609 -7.717 3.747 4.772 -1.904 H24 1NY 52 1NY H25 H25 H 0 1 N N N -6.340 13.459 -8.905 4.019 2.348 -2.230 H25 1NY 53 # 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 1NY CAB CBD SING N N 1 1NY CAS CBD SING N N 2 1NY CAS CAR SING N N 3 1NY CAA CBD SING N N 4 1NY CBD CBC SING N N 5 1NY CAR CAY DOUB N N 6 1NY CBC CAG DOUB Y N 7 1NY CBC CAX SING Y N 8 1NY CAY CAX SING N N 9 1NY CAY CBB SING N N 10 1NY CAL CBB DOUB Y N 11 1NY CAL CAJ SING Y N 12 1NY CAG CAF SING Y N 13 1NY CAX CAH DOUB Y N 14 1NY CBB CAM SING Y N 15 1NY CAJ CAI DOUB Y N 16 1NY CAM CAK DOUB Y N 17 1NY CAF CAV DOUB Y N 18 1NY CAH CAV SING Y N 19 1NY CAI CAK SING Y N 20 1NY CAV CAW SING N N 21 1NY CAW NAT SING N N 22 1NY CAW OAD DOUB N N 23 1NY NAT CAZ SING N N 24 1NY CAZ CAO DOUB Y N 25 1NY CAZ CAN SING Y N 26 1NY CAO CAQ SING Y N 27 1NY CAN CAP DOUB Y N 28 1NY CAQ CBA DOUB Y N 29 1NY CAP CBA SING Y N 30 1NY CBA CAU SING N N 31 1NY CAU OAE DOUB N N 32 1NY CAU OAC SING N N 33 1NY CAN H1 SING N N 34 1NY CAP H2 SING N N 35 1NY OAC H3 SING N N 36 1NY CAQ H4 SING N N 37 1NY CAO H5 SING N N 38 1NY NAT H6 SING N N 39 1NY CAH H7 SING N N 40 1NY CAF H8 SING N N 41 1NY CAG H9 SING N N 42 1NY CAA H10 SING N N 43 1NY CAA H11 SING N N 44 1NY CAA H12 SING N N 45 1NY CAB H13 SING N N 46 1NY CAB H14 SING N N 47 1NY CAB H15 SING N N 48 1NY CAS H16 SING N N 49 1NY CAS H17 SING N N 50 1NY CAR H18 SING N N 51 1NY CAL H21 SING N N 52 1NY CAJ H22 SING N N 53 1NY CAI H23 SING N N 54 1NY CAK H24 SING N N 55 1NY CAM H25 SING N N 56 # 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 1NY SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)NC(=O)c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4" 1NY InChI InChI 1.03 "InChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-19(10-13-23(22)26)24(28)27-20-11-8-18(9-12-20)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)" 1NY InChIKey InChI 1.03 AZQWAFBHDUNJHM-UHFFFAOYSA-N 1NY SMILES_CANONICAL CACTVS 3.370 "CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O" 1NY SMILES CACTVS 3.370 "CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O" 1NY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C" 1NY SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C" # 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 1NY "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid" 1NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-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 1NY "Create component" 2013-04-08 RCSB 1NY "Initial release" 2014-03-19 RCSB #