data_3K2
# 
_chem_comp.id                                    3K2 
_chem_comp.name                                  
;4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H29 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-28 
_chem_comp.pdbx_modified_date                    2015-06-26 
_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                        547.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3K2 
_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        4R6S 
_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 
3K2 C01 C01 C 0  1 Y N N 111.146 63.586 15.605 1.935  -2.034 0.398  C01 3K2 1  
3K2 C02 C02 C 0  1 Y N N 111.792 63.509 14.362 1.471  -0.965 -0.382 C02 3K2 2  
3K2 C03 C03 C 0  1 Y N N 111.007 63.478 13.193 0.274  -1.046 -1.030 C03 3K2 3  
3K2 C04 C04 C 0  1 Y N N 109.616 63.518 13.299 -0.504 -2.196 -0.925 C04 3K2 4  
3K2 C05 C05 C 0  1 Y N N 108.966 63.605 14.533 -0.049 -3.278 -0.145 C05 3K2 5  
3K2 C06 C06 C 0  1 Y N N 109.755 63.640 15.681 1.173  -3.193 0.516  C06 3K2 6  
3K2 N07 N07 N 0  1 Y N N 108.612 63.487 12.315 -1.721 -2.561 -1.449 N07 3K2 7  
3K2 C08 C08 C 0  1 Y N N 107.331 63.548 12.876 -2.051 -3.822 -1.033 C08 3K2 8  
3K2 C09 C09 C 0  1 Y N N 107.517 63.626 14.289 -1.083 -4.312 -0.243 C09 3K2 9  
3K2 C10 C10 C 0  1 N N N 106.441 63.705 15.351 -1.063 -5.666 0.417  C10 3K2 10 
3K2 C11 C11 C 0  1 N N N 106.024 63.549 12.127 -3.314 -4.554 -1.408 C11 3K2 11 
3K2 C12 C12 C 0  1 N N N 108.931 63.421 10.899 -2.544 -1.722 -2.324 C12 3K2 12 
3K2 C13 C13 C 0  1 Y N N 109.072 64.870 10.410 -3.480 -0.889 -1.487 C13 3K2 13 
3K2 C14 C14 C 0  1 N N N 111.970 63.679 16.888 3.236  -1.932 1.089  C14 3K2 14 
3K2 O15 O15 O 0  1 N N N 112.887 62.896 17.115 3.641  -2.861 1.761  O15 3K2 15 
3K2 N16 N16 N 0  1 N N N 111.606 64.787 17.782 3.974  -0.810 0.975  N16 3K2 16 
3K2 C17 C17 C 0  1 N N R 112.270 65.131 19.036 5.265  -0.710 1.661  C17 3K2 17 
3K2 C18 C18 C 0  1 Y N N 113.157 66.361 18.762 6.141  0.282  0.939  C18 3K2 18 
3K2 C19 C19 C 0  1 N N N 111.292 65.340 20.167 5.042  -0.241 3.100  C19 3K2 19 
3K2 C20 C20 C 0  1 Y N N 109.770 65.131 9.268  -4.731 -1.380 -1.156 C20 3K2 20 
3K2 C21 C21 C 0  1 Y N N 109.900 66.556 8.790  -5.592 -0.622 -0.390 C21 3K2 21 
3K2 C22 C22 C 0  1 Y N N 109.325 67.602 9.472  -5.200 0.641  0.052  C22 3K2 22 
3K2 C23 C23 C 0  1 Y N N 108.556 67.329 10.721 -3.938 1.130  -0.284 C23 3K2 23 
3K2 C24 C24 C 0  1 Y N N 108.432 66.018 11.169 -3.084 0.361  -1.047 C24 3K2 24 
3K2 C25 C25 C 0  1 Y N N 109.503 69.005 8.886  -6.121 1.460  0.874  C25 3K2 25 
3K2 C26 C26 C 0  1 Y N N 110.761 69.470 8.626  -6.604 0.969  2.084  C26 3K2 26 
3K2 C27 C27 C 0  1 Y N N 110.957 70.830 8.029  -7.462 1.735  2.847  C27 3K2 27 
3K2 C28 C28 C 0  1 Y N N 109.883 71.594 7.720  -7.848 2.994  2.418  C28 3K2 28 
3K2 C29 C29 C 0  1 Y N N 108.499 71.080 7.978  -7.380 3.499  1.223  C29 3K2 29 
3K2 C30 C30 C 0  1 Y N N 108.318 69.842 8.526  -6.508 2.741  0.441  C30 3K2 30 
3K2 C31 C31 C 0  1 Y N N 113.051 66.948 17.543 5.597  1.452  0.443  C31 3K2 31 
3K2 C32 C32 C 0  1 Y N N 113.890 68.135 17.158 6.400  2.362  -0.219 C32 3K2 32 
3K2 C33 C33 C 0  1 Y N N 114.787 68.648 18.044 7.748  2.101  -0.384 C33 3K2 33 
3K2 C34 C34 C 0  1 Y N N 114.914 68.000 19.387 8.292  0.931  0.112  C34 3K2 34 
3K2 C35 C35 C 0  1 Y N N 114.148 66.909 19.739 7.489  0.024  0.778  C35 3K2 35 
3K2 N36 N36 N 1  1 N N N 115.603 69.794 17.661 8.608  3.074  -1.094 N36 3K2 36 
3K2 O37 O37 O 0  1 N N N 115.399 70.909 18.121 8.129  4.105  -1.532 O37 3K2 37 
3K2 O38 O38 O -1 1 N N N 116.571 69.644 16.810 9.795  2.845  -1.240 O38 3K2 38 
3K2 C39 C39 C 0  1 N N N 106.922 69.369 8.765  -6.003 3.275  -0.838 C39 3K2 39 
3K2 O40 O40 O 0  1 N N N 106.093 70.150 9.307  -6.278 4.546  -1.193 O40 3K2 40 
3K2 O41 O41 O 0  1 N N N 106.564 68.206 8.421  -5.340 2.570  -1.572 O41 3K2 41 
3K2 H1  H1  H 0  1 N N N 112.870 63.474 14.303 2.067  -0.069 -0.469 H1  3K2 42 
3K2 H2  H2  H 0  1 N N N 111.478 63.424 12.222 -0.071 -0.215 -1.627 H2  3K2 43 
3K2 H3  H3  H 0  1 N N N 109.280 63.710 16.648 1.529  -4.020 1.113  H3  3K2 44 
3K2 H4  H4  H 0  1 N N N 106.159 62.689 15.665 -0.586 -6.387 -0.246 H4  3K2 45 
3K2 H5  H5  H 0  1 N N N 106.822 64.264 16.218 -0.505 -5.607 1.352  H5  3K2 46 
3K2 H6  H6  H 0  1 N N N 105.559 64.220 14.942 -2.085 -5.984 0.625  H6  3K2 47 
3K2 H7  H7  H 0  1 N N N 105.673 62.514 11.999 -3.145 -5.125 -2.321 H7  3K2 48 
3K2 H8  H8  H 0  1 N N N 105.276 64.122 12.695 -3.594 -5.232 -0.602 H8  3K2 49 
3K2 H9  H9  H 0  1 N N N 106.168 64.012 11.140 -4.115 -3.834 -1.573 H9  3K2 50 
3K2 H10 H10 H 0  1 N N N 108.123 62.913 10.352 -1.900 -1.066 -2.910 H10 3K2 51 
3K2 H11 H11 H 0  1 N N N 109.875 62.876 10.748 -3.124 -2.356 -2.995 H11 3K2 52 
3K2 H12 H12 H 0  1 N N N 110.833 65.358 17.506 3.651  -0.070 0.438  H12 3K2 53 
3K2 H13 H13 H 0  1 N N N 112.935 64.301 19.316 5.750  -1.686 1.667  H13 3K2 54 
3K2 H14 H14 H 0  1 N N N 111.841 65.596 21.085 4.557  0.735  3.093  H14 3K2 55 
3K2 H15 H15 H 0  1 N N N 110.605 66.160 19.911 4.409  -0.958 3.622  H15 3K2 56 
3K2 H16 H16 H 0  1 N N N 110.717 64.417 20.329 6.003  -0.166 3.610  H16 3K2 57 
3K2 H17 H17 H 0  1 N N N 110.225 64.325 8.711  -5.033 -2.359 -1.499 H17 3K2 58 
3K2 H18 H18 H 0  1 N N N 110.459 66.760 7.889  -6.569 -1.007 -0.133 H18 3K2 59 
3K2 H19 H19 H 0  1 N N N 108.101 68.140 11.271 -3.629 2.108  0.055  H19 3K2 60 
3K2 H20 H20 H 0  1 N N N 107.872 65.814 12.070 -2.104 0.737  -1.304 H20 3K2 61 
3K2 H21 H21 H 0  1 N N N 111.619 68.854 8.852  -6.308 -0.012 2.425  H21 3K2 62 
3K2 H22 H22 H 0  1 N N N 111.955 71.201 7.845  -7.834 1.350  3.785  H22 3K2 63 
3K2 H23 H23 H 0  1 N N N 110.023 72.574 7.288  -8.524 3.583  3.022  H23 3K2 64 
3K2 H24 H24 H 0  1 N N N 107.643 71.690 7.730  -7.686 4.481  0.895  H24 3K2 65 
3K2 H25 H25 H 0  1 N N N 112.344 66.551 16.829 4.544  1.656  0.573  H25 3K2 66 
3K2 H26 H26 H 0  1 N N N 113.781 68.580 16.180 5.976  3.275  -0.607 H26 3K2 67 
3K2 H27 H27 H 0  1 N N N 115.623 68.397 20.098 9.344  0.728  -0.018 H27 3K2 68 
3K2 H28 H28 H 0  1 N N N 114.263 66.454 20.712 7.915  -0.888 1.170  H28 3K2 69 
3K2 H29 H29 H 0  1 N N N 105.252 69.716 9.384  -5.926 4.851  -2.040 H29 3K2 70 
# 
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 
3K2 C28 C29 DOUB Y N 1  
3K2 C28 C27 SING Y N 2  
3K2 C29 C30 SING Y N 3  
3K2 C27 C26 DOUB Y N 4  
3K2 O41 C39 DOUB N N 5  
3K2 C30 C39 SING N N 6  
3K2 C30 C25 DOUB Y N 7  
3K2 C26 C25 SING Y N 8  
3K2 C39 O40 SING N N 9  
3K2 C21 C20 DOUB Y N 10 
3K2 C21 C22 SING Y N 11 
3K2 C25 C22 SING N N 12 
3K2 C20 C13 SING Y N 13 
3K2 C22 C23 DOUB Y N 14 
3K2 C13 C12 SING N N 15 
3K2 C13 C24 DOUB Y N 16 
3K2 C23 C24 SING Y N 17 
3K2 C12 N07 SING N N 18 
3K2 C11 C08 SING N N 19 
3K2 N07 C08 SING Y N 20 
3K2 N07 C04 SING Y N 21 
3K2 C08 C09 DOUB Y N 22 
3K2 C03 C04 DOUB Y N 23 
3K2 C03 C02 SING Y N 24 
3K2 C04 C05 SING Y N 25 
3K2 C09 C05 SING Y N 26 
3K2 C09 C10 SING N N 27 
3K2 C02 C01 DOUB Y N 28 
3K2 C05 C06 DOUB Y N 29 
3K2 C01 C06 SING Y N 30 
3K2 C01 C14 SING N N 31 
3K2 O38 N36 SING N N 32 
3K2 C14 O15 DOUB N N 33 
3K2 C14 N16 SING N N 34 
3K2 C32 C31 DOUB Y N 35 
3K2 C32 C33 SING Y N 36 
3K2 C31 C18 SING Y N 37 
3K2 N36 C33 SING N N 38 
3K2 N36 O37 DOUB N N 39 
3K2 N16 C17 SING N N 40 
3K2 C33 C34 DOUB Y N 41 
3K2 C18 C17 SING N N 42 
3K2 C18 C35 DOUB Y N 43 
3K2 C17 C19 SING N N 44 
3K2 C34 C35 SING Y N 45 
3K2 C02 H1  SING N N 46 
3K2 C03 H2  SING N N 47 
3K2 C06 H3  SING N N 48 
3K2 C10 H4  SING N N 49 
3K2 C10 H5  SING N N 50 
3K2 C10 H6  SING N N 51 
3K2 C11 H7  SING N N 52 
3K2 C11 H8  SING N N 53 
3K2 C11 H9  SING N N 54 
3K2 C12 H10 SING N N 55 
3K2 C12 H11 SING N N 56 
3K2 N16 H12 SING N N 57 
3K2 C17 H13 SING N N 58 
3K2 C19 H14 SING N N 59 
3K2 C19 H15 SING N N 60 
3K2 C19 H16 SING N N 61 
3K2 C20 H17 SING N N 62 
3K2 C21 H18 SING N N 63 
3K2 C23 H19 SING N N 64 
3K2 C24 H20 SING N N 65 
3K2 C26 H21 SING N N 66 
3K2 C27 H22 SING N N 67 
3K2 C28 H23 SING N N 68 
3K2 C29 H24 SING N N 69 
3K2 C31 H25 SING N N 70 
3K2 C32 H26 SING N N 71 
3K2 C34 H27 SING N N 72 
3K2 C35 H28 SING N N 73 
3K2 O40 H29 SING N N 74 
# 
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 
3K2 SMILES           ACDLabs              12.01 "[O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C"                                                                                                                           
3K2 InChI            InChI                1.03  "InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m1/s1" 
3K2 InChIKey         InChI                1.03  IIJDFXNUWZTHIM-OAQYLSRUSA-N                                                                                                                                                                                
3K2 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O"                                                                                                                      
3K2 SMILES           CACTVS               3.385 "C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O"                                                                                                                        
3K2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C"                                                                                                                       
3K2 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)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 
3K2 "SYSTEMATIC NAME" ACDLabs              12.01 
;4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
;
3K2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]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 
3K2 "Create component" 2014-08-28 RCSB 
3K2 "Initial release"  2015-07-01 RCSB 
# 
