data_8OY
# 
_chem_comp.id                                    8OY 
_chem_comp.name                                  "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-23 
_chem_comp.pdbx_modified_date                    2017-03-03 
_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                        429.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8OY 
_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        5UR3 
_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 
8OY O01  O1  O 0 1 N N N -32.125 -16.760 -41.589 0.052  -3.459 0.586  O01  8OY 1  
8OY C02  C1  C 0 1 N N N -30.980 -16.795 -41.414 -0.557 -2.531 0.092  C02  8OY 2  
8OY C03  C2  C 0 1 Y N N -30.037 -15.621 -41.514 -2.037 -2.566 0.028  C03  8OY 3  
8OY N04  N1  N 0 1 Y N N -28.738 -15.893 -41.354 -2.697 -1.549 -0.513 N04  8OY 4  
8OY C05  C3  C 0 1 Y N N -27.842 -14.963 -41.405 -4.010 -1.542 -0.590 C05  8OY 5  
8OY C06  C4  C 0 1 N N N -26.372 -15.248 -41.269 -4.711 -0.363 -1.214 C06  8OY 6  
8OY C07  C5  C 0 1 N N N -25.639 -15.165 -42.641 -4.275 0.923  -0.506 C07  8OY 7  
8OY C08  C6  C 0 1 N N N -24.373 -15.976 -42.491 -4.889 2.130  -1.218 C08  8OY 8  
8OY C09  C7  C 0 1 N N N -23.545 -16.100 -43.765 -4.453 3.415  -0.511 C09  8OY 9  
8OY C10  C8  C 0 1 N N N -24.315 -16.203 -45.056 -4.930 3.383  0.942  C10  8OY 10 
8OY C11  C9  C 0 1 N N N -25.702 -15.599 -45.142 -4.316 2.176  1.654  C11  8OY 11 
8OY C12  C10 C 0 1 N N N -26.458 -15.636 -43.800 -4.751 0.891  0.947  C12  8OY 12 
8OY C13  C11 C 0 1 Y N N -28.254 -13.659 -41.545 -4.757 -2.603 -0.105 C13  8OY 13 
8OY C14  C12 C 0 1 Y N N -29.572 -13.374 -41.698 -4.108 -3.685 0.468  C14  8OY 14 
8OY C15  C13 C 0 1 Y N N -30.523 -14.355 -41.687 -2.724 -3.669 0.531  C15  8OY 15 
8OY N16  N2  N 0 1 N N N -30.280 -17.929 -40.934 0.113  -1.467 -0.393 N16  8OY 16 
8OY C17  C14 C 0 1 Y N N -30.836 -19.232 -40.625 1.498  -1.390 -0.249 C17  8OY 17 
8OY C18  C15 C 0 1 Y N N -32.100 -19.599 -41.026 2.263  -2.550 -0.271 C18  8OY 18 
8OY C19  C16 C 0 1 Y N N -32.589 -20.836 -40.714 3.632  -2.480 -0.130 C19  8OY 19 
8OY C20  C17 C 0 1 Y N N -31.841 -21.684 -39.920 4.255  -1.240 0.036  C20  8OY 20 
8OY C21  C18 C 0 1 N N N -32.417 -23.058 -39.550 5.720  -1.165 0.187  C21  8OY 21 
8OY O22  O2  O 0 1 N N N -33.561 -23.421 -39.877 6.262  -0.086 0.331  O22  8OY 22 
8OY O23  O3  O 0 1 N N N -31.734 -23.827 -38.884 6.459  -2.292 0.164  O23  8OY 23 
8OY C24  C19 C 0 1 Y N N -30.597 -21.302 -39.459 3.489  -0.072 0.059  C24  8OY 24 
8OY C25  C20 C 0 1 Y N N -30.081 -20.060 -39.825 2.115  -0.147 -0.089 C25  8OY 25 
8OY N26  N3  N 0 1 N N N -28.775 -19.677 -39.337 1.344  1.021  -0.072 N26  8OY 26 
8OY C27  C21 C 0 1 Y N N -27.612 -19.595 -40.178 1.969  2.270  -0.068 C27  8OY 27 
8OY C28  C22 C 0 1 Y N N -27.744 -19.670 -41.538 3.078  2.497  -0.874 C28  8OY 28 
8OY C29  C23 C 0 1 Y N N -26.642 -19.609 -42.407 3.689  3.735  -0.872 C29  8OY 29 
8OY C30  C24 C 0 1 Y N N -25.405 -19.460 -41.816 3.200  4.749  -0.069 C30  8OY 30 
8OY C31  C25 C 0 1 Y N N -25.298 -19.376 -40.449 2.096  4.527  0.735  C31  8OY 31 
8OY C32  C26 C 0 1 Y N N -26.383 -19.443 -39.591 1.480  3.291  0.738  C32  8OY 32 
8OY H061 H1  H 0 0 N N N -26.242 -16.259 -40.856 -4.450 -0.302 -2.270 H061 8OY 33 
8OY H062 H2  H 0 0 N N N -25.928 -14.512 -40.583 -5.789 -0.486 -1.112 H062 8OY 34 
8OY H071 H3  H 0 0 N N N -25.361 -14.115 -42.811 -3.188 1.000  -0.531 H071 8OY 35 
8OY H082 H4  H 0 0 N N N -24.651 -16.988 -42.162 -4.550 2.152  -2.254 H082 8OY 36 
8OY H081 H5  H 0 0 N N N -23.749 -15.499 -41.721 -5.976 2.052  -1.194 H081 8OY 37 
8OY H091 H6  H 0 0 N N N -22.923 -17.002 -43.673 -3.366 3.492  -0.536 H091 8OY 38 
8OY H092 H7  H 0 0 N N N -22.897 -15.213 -43.831 -4.891 4.274  -1.018 H092 8OY 39 
8OY H101 H8  H 0 0 N N N -24.417 -17.274 -45.284 -4.619 4.299  1.446  H101 8OY 40 
8OY H102 H9  H 0 0 N N N -23.705 -15.719 -45.833 -6.017 3.306  0.967  H102 8OY 41 
8OY H112 H10 H 0 0 N N N -25.609 -14.551 -45.463 -3.229 2.254  1.630  H112 8OY 42 
8OY H111 H11 H 0 0 N N N -26.284 -16.161 -45.888 -4.655 2.154  2.690  H111 8OY 43 
8OY H122 H12 H 0 0 N N N -27.346 -14.993 -43.883 -5.838 0.813  0.972  H122 8OY 44 
8OY H121 H13 H 0 0 N N N -26.772 -16.672 -43.606 -4.314 0.031  1.454  H121 8OY 45 
8OY H131 H14 H 0 0 N N N -27.528 -12.860 -41.533 -5.835 -2.586 -0.172 H131 8OY 46 
8OY H141 H15 H 0 0 N N N -29.877 -12.347 -41.832 -4.668 -4.526 0.850  H141 8OY 47 
8OY H151 H16 H 0 0 N N N -31.576 -14.147 -41.806 -2.185 -4.496 0.970  H151 8OY 48 
8OY H161 H17 H 0 0 N N N -29.296 -17.819 -40.793 -0.368 -0.754 -0.842 H161 8OY 49 
8OY H181 H18 H 0 0 N N N -32.708 -18.907 -41.590 1.783  -3.509 -0.399 H181 8OY 50 
8OY H191 H19 H 0 0 N N N -33.554 -21.149 -41.085 4.223  -3.383 -0.147 H191 8OY 51 
8OY H1   H20 H 0 1 N N N -32.224 -24.624 -38.718 7.415  -2.192 0.267  H1   8OY 52 
8OY H241 H21 H 0 0 N N N -30.028 -21.961 -38.820 3.967  0.888  0.188  H241 8OY 53 
8OY H261 H22 H 0 0 N N N -28.676 -19.458 -38.366 0.376  0.963  -0.063 H261 8OY 54 
8OY H281 H23 H 0 0 N N N -28.732 -19.780 -41.959 3.461  1.706  -1.501 H281 8OY 55 
8OY H291 H24 H 0 0 N N N -26.757 -19.675 -43.479 4.551  3.912  -1.498 H291 8OY 56 
8OY H301 H25 H 0 0 N N N -24.518 -19.409 -42.430 3.680  5.716  -0.069 H301 8OY 57 
8OY H311 H26 H 0 0 N N N -24.315 -19.251 -40.020 1.716  5.321  1.361  H311 8OY 58 
8OY H321 H27 H 0 0 N N N -26.267 -19.379 -38.519 0.615  3.120  1.362  H321 8OY 59 
# 
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 
8OY C11 C10  SING N N 1  
8OY C11 C12  SING N N 2  
8OY C10 C09  SING N N 3  
8OY C12 C07  SING N N 4  
8OY C09 C08  SING N N 5  
8OY C07 C08  SING N N 6  
8OY C07 C06  SING N N 7  
8OY C29 C30  DOUB Y N 8  
8OY C29 C28  SING Y N 9  
8OY C30 C31  SING Y N 10 
8OY C14 C15  DOUB Y N 11 
8OY C14 C13  SING Y N 12 
8OY C15 C03  SING Y N 13 
8OY O01 C02  DOUB N N 14 
8OY C13 C05  DOUB Y N 15 
8OY C28 C27  DOUB Y N 16 
8OY C03 C02  SING N N 17 
8OY C03 N04  DOUB Y N 18 
8OY C02 N16  SING N N 19 
8OY C05 N04  SING Y N 20 
8OY C05 C06  SING N N 21 
8OY C18 C19  DOUB Y N 22 
8OY C18 C17  SING Y N 23 
8OY N16 C17  SING N N 24 
8OY C19 C20  SING Y N 25 
8OY C17 C25  DOUB Y N 26 
8OY C31 C32  DOUB Y N 27 
8OY C27 C32  SING Y N 28 
8OY C27 N26  SING N N 29 
8OY C20 C21  SING N N 30 
8OY C20 C24  DOUB Y N 31 
8OY O22 C21  DOUB N N 32 
8OY C25 C24  SING Y N 33 
8OY C25 N26  SING N N 34 
8OY C21 O23  SING N N 35 
8OY C06 H061 SING N N 36 
8OY C06 H062 SING N N 37 
8OY C07 H071 SING N N 38 
8OY C08 H082 SING N N 39 
8OY C08 H081 SING N N 40 
8OY C09 H091 SING N N 41 
8OY C09 H092 SING N N 42 
8OY C10 H101 SING N N 43 
8OY C10 H102 SING N N 44 
8OY C11 H112 SING N N 45 
8OY C11 H111 SING N N 46 
8OY C12 H122 SING N N 47 
8OY C12 H121 SING N N 48 
8OY C13 H131 SING N N 49 
8OY C14 H141 SING N N 50 
8OY C15 H151 SING N N 51 
8OY N16 H161 SING N N 52 
8OY C18 H181 SING N N 53 
8OY C19 H191 SING N N 54 
8OY O23 H1   SING N N 55 
8OY C24 H241 SING N N 56 
8OY N26 H261 SING N N 57 
8OY C28 H281 SING N N 58 
8OY C29 H291 SING N N 59 
8OY C30 H301 SING N N 60 
8OY C31 H311 SING N N 61 
8OY C32 H321 SING N N 62 
# 
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 
8OY SMILES           ACDLabs              12.01 "O=C(Nc1c(cc(cc1)C(O)=O)Nc2ccccc2)c4nc(CC3CCCCC3)ccc4"                                                                                                                             
8OY InChI            InChI                1.03  "InChI=1S/C26H27N3O3/c30-25(23-13-7-12-21(28-23)16-18-8-3-1-4-9-18)29-22-15-14-19(26(31)32)17-24(22)27-20-10-5-2-6-11-20/h2,5-7,10-15,17-18,27H,1,3-4,8-9,16H2,(H,29,30)(H,31,32)" 
8OY InChIKey         InChI                1.03  PIPBPJWDZSBLMQ-UHFFFAOYSA-N                                                                                                                                                        
8OY SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1"                                                                                                                             
8OY SMILES           CACTVS               3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1"                                                                                                                             
8OY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O"                                                                                                                             
8OY SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)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 
8OY "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid"  
8OY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-phenylazanyl-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 
8OY "Create component" 2017-02-23 RCSB 
8OY "Initial release"  2017-03-08 RCSB 
# 
