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 #