data_EQN
# 
_chem_comp.id                                    EQN 
_chem_comp.name                                  "4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        351.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQN 
_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        3KMR 
_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 
EQN CAA  CAA  C 0 1 N N N -10.233 -12.184 -13.363 4.186  2.089  -1.672 CAA  EQN 1  
EQN CAB  CAB  C 0 1 N N N -11.788 -10.248 -13.482 3.523  2.875  0.601  CAB  EQN 2  
EQN CAC  CAC  C 0 1 N N N -11.068 -10.469 -17.926 5.345  -1.375 1.683  CAC  EQN 3  
EQN CAD  CAD  C 0 1 N N N -9.186  -12.018 -17.477 5.263  -2.406 -0.588 CAD  EQN 4  
EQN OAE  OAE  O 0 1 N N N -4.199  -4.118  -8.123  -7.835 -0.528 -0.443 OAE  EQN 5  
EQN OAF  OAF  O 0 1 N N N -6.847  -6.553  -14.066 -1.005 1.214  -0.300 OAF  EQN 6  
EQN OAG  OAG  O 0 1 N N N -4.285  -6.002  -7.008  -7.477 1.364  0.662  OAG  EQN 7  
EQN CAH  CAH  C 0 1 Y N N -6.281  -5.875  -11.412 -3.796 -1.520 -0.610 CAH  EQN 8  
EQN CAI  CAI  C 0 1 Y N N -6.628  -7.826  -10.033 -3.337 0.522  0.590  CAI  EQN 9  
EQN CAJ  CAJ  C 0 1 Y N N -5.581  -5.262  -10.353 -5.143 -1.238 -0.582 CAJ  EQN 10 
EQN CAK  CAK  C 0 1 Y N N -5.918  -7.226  -8.990  -4.682 0.810  0.622  CAK  EQN 11 
EQN CAL  CAL  C 0 1 Y N N -7.932  -8.371  -15.784 1.261  -1.539 0.112  CAL  EQN 12 
EQN CAM  CAM  C 0 1 Y N N -8.616  -9.289  -16.541 2.610  -1.798 0.192  CAM  EQN 13 
EQN CAN  CAN  C 0 1 Y N N -9.170  -9.263  -13.988 1.753  0.803  -0.156 CAN  EQN 14 
EQN CAO  CAO  C 0 1 N N N -12.003 -12.110 -15.098 5.444  1.309  0.334  CAO  EQN 15 
EQN CAP  CAP  C 0 1 N N N -11.348 -12.487 -16.420 5.874  -0.004 -0.331 CAP  EQN 16 
EQN NAQ  NAQ  N 0 1 N N N -7.522  -7.792  -12.217 -1.525 -0.931 -0.057 NAQ  EQN 17 
EQN CAR  CAR  C 0 1 N N N -4.583  -5.290  -7.992  -7.040 0.236  0.067  CAR  EQN 18 
EQN CAS  CAS  C 0 1 N N N -7.510  -7.444  -13.544 -0.626 0.069  -0.148 CAS  EQN 19 
EQN CAT  CAT  C 0 1 Y N N -6.823  -7.160  -11.252 -2.887 -0.643 -0.026 CAT  EQN 20 
EQN CAU  CAU  C 0 1 Y N N -5.393  -5.936  -9.147  -5.598 -0.069 0.035  CAU  EQN 21 
EQN CAV  CAV  C 0 1 Y N N -8.248  -8.364  -14.451 0.820  -0.226 -0.063 CAV  EQN 22 
EQN CAW  CAW  C 0 1 Y N N -9.583  -10.226 -16.118 3.539  -0.767 0.101  CAW  EQN 23 
EQN CAX  CAX  C 0 1 Y N N -9.889  -10.209 -14.739 3.110  0.530  -0.077 CAX  EQN 24 
EQN CAY  CAY  C 0 1 N N N -11.011 -11.283 -14.333 4.064  1.690  -0.200 CAY  EQN 25 
EQN CAZ  CAZ  C 0 1 N N N -10.436 -11.367 -16.851 4.997  -1.130 0.213  CAZ  EQN 26 
EQN HAA  HAA  H 0 1 N N N -9.667  -12.935 -13.933 4.869  2.934  -1.764 HAA  EQN 27 
EQN HAAA HAAA H 0 0 N N N -9.537  -11.571 -12.772 4.571  1.246  -2.247 HAAA EQN 28 
EQN HAAB HAAB H 0 0 N N N -10.938 -12.692 -12.689 3.205  2.371  -2.055 HAAB EQN 29 
EQN HAB  HAB  H 0 1 N N N -12.360 -9.582  -14.145 2.543  3.157  0.216  HAB  EQN 30 
EQN HABA HABA H 0 0 N N N -12.479 -10.774 -12.806 3.435  2.595  1.650  HABA EQN 31 
EQN HABB HABB H 0 0 N N N -11.077 -9.653  -12.890 4.207  3.720  0.507  HABB EQN 32 
EQN HAC  HAC  H 0 1 N N N -11.967 -9.984  -17.517 6.397  -1.647 1.767  HAC  EQN 33 
EQN HACA HACA H 0 0 N N N -10.344 -9.700  -18.233 5.157  -0.468 2.257  HACA EQN 34 
EQN HACB HACB H 0 0 N N N -11.346 -11.080 -18.797 4.728  -2.185 2.071  HACB EQN 35 
EQN HAD  HAD  H 0 1 N N N -8.702  -12.672 -16.736 4.646  -3.215 -0.197 HAD  EQN 36 
EQN HADA HADA H 0 0 N N N -9.483  -12.614 -18.353 5.016  -2.235 -1.636 HADA EQN 37 
EQN HADB HADB H 0 0 N N N -8.481  -11.233 -17.789 6.315  -2.677 -0.502 HADB EQN 38 
EQN HAH  HAH  H 0 1 N N N -6.401  -5.354  -12.350 -3.444 -2.425 -1.083 HAH  EQN 39 
EQN HAI  HAI  H 0 1 N N N -7.033  -8.818  -9.899  -2.629 1.201  1.042  HAI  EQN 40 
EQN HAJ  HAJ  H 0 1 N N N -5.188  -4.264  -10.477 -5.847 -1.919 -1.036 HAJ  EQN 41 
EQN HAK  HAK  H 0 1 N N N -5.773  -7.757  -8.061  -5.031 1.714  1.100  HAK  EQN 42 
EQN HAL  HAL  H 0 1 N N N -7.198  -7.702  -16.209 0.547  -2.347 0.180  HAL  EQN 43 
EQN HAM  HAM  H 0 1 N N N -8.385  -9.295  -17.596 2.951  -2.814 0.327  HAM  EQN 44 
EQN HAN  HAN  H 0 1 N N N -9.367  -9.243  -12.926 1.418  1.821  -0.292 HAN  EQN 45 
EQN HAO  HAO  H 0 1 N N N -12.921 -11.532 -15.279 5.394  1.174  1.415  HAO  EQN 46 
EQN HAOA HAOA H 0 0 N N N -12.263 -13.015 -14.530 6.160  2.095  0.094  HAOA EQN 47 
EQN HAP  HAP  H 0 1 N N N -10.765 -13.411 -16.294 5.746  0.072  -1.410 HAP  EQN 48 
EQN HAPA HAPA H 0 0 N N N -12.123 -12.648 -17.184 6.919  -0.208 -0.098 HAPA EQN 49 
EQN HNAQ HNAQ H 0 0 N N N -8.089  -8.570  -11.946 -1.223 -1.852 -0.012 HNAQ EQN 50 
EQN H25  H25  H 0 1 N N N -3.739  -5.505  -6.411  -8.431 1.521  0.658  H25  EQN 51 
# 
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 
EQN CAA CAY  SING N N 1  
EQN CAA HAA  SING N N 2  
EQN CAA HAAA SING N N 3  
EQN CAA HAAB SING N N 4  
EQN CAB CAY  SING N N 5  
EQN CAB HAB  SING N N 6  
EQN CAB HABA SING N N 7  
EQN CAB HABB SING N N 8  
EQN CAC CAZ  SING N N 9  
EQN CAC HAC  SING N N 10 
EQN CAC HACA SING N N 11 
EQN CAC HACB SING N N 12 
EQN CAD CAZ  SING N N 13 
EQN CAD HAD  SING N N 14 
EQN CAD HADA SING N N 15 
EQN CAD HADB SING N N 16 
EQN OAE CAR  DOUB N N 17 
EQN OAF CAS  DOUB N N 18 
EQN OAG CAR  SING N N 19 
EQN CAH CAJ  DOUB Y N 20 
EQN CAH CAT  SING Y N 21 
EQN CAH HAH  SING N N 22 
EQN CAI CAK  SING Y N 23 
EQN CAI CAT  DOUB Y N 24 
EQN CAI HAI  SING N N 25 
EQN CAJ CAU  SING Y N 26 
EQN CAJ HAJ  SING N N 27 
EQN CAK CAU  DOUB Y N 28 
EQN CAK HAK  SING N N 29 
EQN CAL CAM  DOUB Y N 30 
EQN CAL CAV  SING Y N 31 
EQN CAL HAL  SING N N 32 
EQN CAM CAW  SING Y N 33 
EQN CAM HAM  SING N N 34 
EQN CAN CAV  DOUB Y N 35 
EQN CAN CAX  SING Y N 36 
EQN CAN HAN  SING N N 37 
EQN CAO CAP  SING N N 38 
EQN CAO CAY  SING N N 39 
EQN CAO HAO  SING N N 40 
EQN CAO HAOA SING N N 41 
EQN CAP CAZ  SING N N 42 
EQN CAP HAP  SING N N 43 
EQN CAP HAPA SING N N 44 
EQN NAQ CAS  SING N N 45 
EQN NAQ CAT  SING N N 46 
EQN NAQ HNAQ SING N N 47 
EQN CAR CAU  SING N N 48 
EQN CAS CAV  SING N N 49 
EQN CAW CAX  DOUB Y N 50 
EQN CAW CAZ  SING N N 51 
EQN CAX CAY  SING N N 52 
EQN OAG H25  SING N N 53 
# 
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 
EQN SMILES_CANONICAL CACTVS               3.352 "CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O"                                                                                             
EQN SMILES           CACTVS               3.352 "CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O"                                                                                             
EQN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C"                                                                                             
EQN SMILES           "OpenEye OEToolkits" 1.7.0 "CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C"                                                                                             
EQN InChI            InChI                1.03  "InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)" 
EQN InChIKey         InChI                1.03  SZWKGOZKRMMLAJ-UHFFFAOYSA-N                                                                                                                    
# 
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 
EQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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 
EQN "Create component"     2009-11-13 RCSB 
EQN "Modify aromatic_flag" 2011-06-04 RCSB 
EQN "Modify descriptor"    2011-06-04 RCSB 
# 
