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 
# 
