data_3JX # _chem_comp.id 3JX _chem_comp.name ;4'-[(2,3-dimethyl-5-{[(1S)-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 3JX _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 4R2U _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 3JX C01 C01 C 0 1 Y N N 13.245 11.660 42.139 -2.055 1.892 -0.509 C01 3JX 1 3JX C02 C02 C 0 1 Y N N 12.646 11.647 43.395 -1.614 0.869 0.342 C02 3JX 2 3JX C03 C03 C 0 1 Y N N 13.403 11.769 44.547 -0.405 0.956 0.966 C03 3JX 3 3JX C04 C04 C 0 1 Y N N 14.788 11.886 44.448 0.410 2.068 0.765 C04 3JX 4 3JX C05 C05 C 0 1 Y N N 15.409 11.884 43.210 -0.022 3.103 -0.088 C05 3JX 5 3JX C06 C06 C 0 1 Y N N 14.632 11.760 42.040 -1.258 3.012 -0.724 C06 3JX 6 3JX N07 N07 N 0 1 Y N N 15.709 12.014 45.410 1.646 2.429 1.243 N07 3JX 7 3JX C08 C08 C 0 1 Y N N 16.931 12.092 44.852 2.011 3.644 0.730 C08 3JX 8 3JX C09 C09 C 0 1 Y N N 16.788 12.017 43.473 1.047 4.106 -0.082 C09 3JX 9 3JX C10 C10 C 0 1 N N N 17.886 12.067 42.470 1.062 5.407 -0.842 C10 3JX 10 3JX C11 C11 C 0 1 N N N 18.275 12.249 45.623 3.304 4.357 1.031 C11 3JX 11 3JX C12 C12 C 0 1 N N N 15.386 12.051 46.838 2.455 1.630 2.168 C12 3JX 12 3JX C13 C13 C 0 1 Y N N 15.291 13.479 47.370 3.349 0.705 1.383 C13 3JX 13 3JX C14 C14 C 0 1 N N N 12.289 11.477 40.963 -3.365 1.779 -1.181 C14 3JX 14 3JX O15 O15 O 0 1 N N N 11.270 10.918 41.222 -3.748 2.667 -1.918 O15 3JX 15 3JX N16 N16 N 0 1 N N N 12.488 11.811 39.560 -4.136 0.693 -0.977 N16 3JX 16 3JX C17 C17 C 0 1 N N S 13.577 12.525 38.921 -5.435 0.581 -1.644 C17 3JX 17 3JX C18 C18 C 0 1 Y N N 12.909 13.832 38.794 -6.334 -0.326 -0.844 C18 3JX 18 3JX C19 C19 C 0 1 N N N 14.124 11.937 37.580 -5.241 -0.002 -3.045 C19 3JX 19 3JX C20 C20 C 0 1 Y N N 15.860 14.547 46.673 2.901 -0.558 1.039 C20 3JX 20 3JX C21 C21 C 0 1 Y N N 15.770 15.840 47.174 3.715 -1.410 0.320 C21 3JX 21 3JX C22 C22 C 0 1 Y N N 15.123 16.075 48.375 4.991 -0.995 -0.060 C22 3JX 22 3JX C23 C23 C 0 1 Y N N 14.553 15.010 49.070 5.437 0.279 0.290 C23 3JX 23 3JX C24 C24 C 0 1 Y N N 14.639 13.713 48.568 4.611 1.124 1.004 C24 3JX 24 3JX C25 C25 C 0 1 Y N N 15.010 17.514 48.968 5.870 -1.905 -0.831 C25 3JX 25 3JX C26 C26 C 0 1 Y N N 13.754 18.039 49.235 5.452 -2.407 -2.060 C26 3JX 26 3JX C27 C27 C 0 1 Y N N 13.628 19.315 49.768 6.274 -3.255 -2.776 C27 3JX 27 3JX C28 C28 C 0 1 Y N N 14.762 20.064 50.042 7.516 -3.611 -2.280 C28 3JX 28 3JX C29 C29 C 0 1 Y N N 16.020 19.540 49.783 7.949 -3.124 -1.064 C29 3JX 29 3JX C30 C30 C 0 1 Y N N 16.152 18.267 49.251 7.134 -2.262 -0.329 C30 3JX 30 3JX C31 C31 C 0 1 Y N N 12.445 14.275 37.560 -5.819 -1.466 -0.255 C31 3JX 31 3JX C32 C32 C 0 1 Y N N 11.780 15.491 37.493 -6.644 -2.298 0.479 C32 3JX 32 3JX C33 C33 C 0 1 Y N N 11.575 16.225 38.653 -7.984 -1.990 0.624 C33 3JX 33 3JX C34 C34 C 0 1 Y N N 12.015 15.768 39.884 -8.499 -0.850 0.037 C34 3JX 34 3JX C35 C35 C 0 1 Y N N 12.675 14.554 39.951 -7.673 -0.015 -0.693 C35 3JX 35 3JX N36 N36 N 1 1 N N N 10.893 17.474 38.586 -8.867 -2.881 1.410 N36 3JX 36 3JX O37 O37 O 0 1 N N N 10.062 17.652 37.686 -10.047 -2.610 1.538 O37 3JX 37 3JX O38 O38 O -1 1 N N N 11.135 18.388 39.456 -8.413 -3.886 1.927 O38 3JX 38 3JX C39 C39 C 0 1 N N N 17.511 17.738 48.984 7.594 -1.734 0.969 C39 3JX 39 3JX O40 O40 O 0 1 N N N 18.262 18.328 48.168 6.838 -1.081 1.661 O40 3JX 40 3JX O41 O41 O 0 1 N N N 17.922 16.693 49.562 8.852 -1.975 1.388 O41 3JX 41 3JX H1 H1 H 0 1 N N N 11.574 11.540 43.472 -2.238 0.003 0.505 H1 3JX 42 3JX H2 H2 H 0 1 N N N 12.924 11.773 45.515 -0.078 0.160 1.619 H2 3JX 43 3JX H3 H3 H 0 1 N N N 15.109 11.743 41.071 -1.594 3.803 -1.378 H3 3JX 44 3JX H4 H4 H 0 1 N N N 18.067 13.111 42.175 0.620 6.192 -0.227 H4 3JX 45 3JX H5 H5 H 0 1 N N N 18.803 11.646 42.909 2.090 5.673 -1.087 H5 3JX 46 3JX H6 H6 H 0 1 N N N 17.600 11.480 41.584 0.486 5.298 -1.760 H6 3JX 47 3JX H7 H7 H 0 1 N N N 18.500 13.318 45.755 4.061 4.058 0.307 H7 3JX 48 3JX H8 H8 H 0 1 N N N 18.191 11.768 46.609 3.147 5.434 0.970 H8 3JX 49 3JX H9 H9 H 0 1 N N N 19.084 11.772 45.050 3.638 4.095 2.035 H9 3JX 50 3JX H10 H10 H 0 1 N N N 14.420 11.549 46.996 3.066 2.292 2.781 H10 3JX 51 3JX H11 H11 H 0 1 N N N 16.172 11.518 47.393 1.799 1.043 2.810 H11 3JX 52 3JX H12 H12 H 0 1 N N N 11.764 11.501 38.943 -3.830 -0.015 -0.388 H12 3JX 53 3JX H13 H13 H 0 1 N N N 14.419 12.616 39.623 -5.891 1.568 -1.721 H13 3JX 54 3JX H14 H14 H 0 1 N N N 14.603 10.966 37.773 -4.786 -0.989 -2.968 H14 3JX 55 3JX H15 H15 H 0 1 N N N 13.292 11.801 36.873 -6.208 -0.085 -3.542 H15 3JX 56 3JX H16 H16 H 0 1 N N N 14.862 12.630 37.150 -4.590 0.654 -3.624 H16 3JX 57 3JX H17 H17 H 0 1 N N N 16.373 14.367 45.740 1.913 -0.878 1.334 H17 3JX 58 3JX H18 H18 H 0 1 N N N 16.205 16.662 46.626 3.364 -2.396 0.052 H18 3JX 59 3JX H19 H19 H 0 1 N N N 14.041 15.191 50.004 6.424 0.605 -0.001 H19 3JX 60 3JX H20 H20 H 0 1 N N N 14.198 12.892 49.113 4.954 2.112 1.271 H20 3JX 61 3JX H21 H21 H 0 1 N N N 12.871 17.453 49.028 4.484 -2.134 -2.454 H21 3JX 62 3JX H22 H22 H 0 1 N N N 12.648 19.723 49.969 5.945 -3.642 -3.729 H22 3JX 63 3JX H23 H23 H 0 1 N N N 14.666 21.056 50.457 8.151 -4.275 -2.849 H23 3JX 64 3JX H24 H24 H 0 1 N N N 16.901 20.127 49.997 8.919 -3.407 -0.683 H24 3JX 65 3JX H25 H25 H 0 1 N N N 12.600 13.683 36.670 -4.773 -1.707 -0.369 H25 3JX 66 3JX H26 H26 H 0 1 N N N 11.424 15.864 36.544 -6.242 -3.189 0.938 H26 3JX 67 3JX H27 H27 H 0 1 N N N 11.846 16.350 40.778 -9.545 -0.609 0.150 H27 3JX 68 3JX H28 H28 H 0 1 N N N 13.007 14.171 40.904 -8.074 0.878 -1.149 H28 3JX 69 3JX H29 H29 H 0 1 N N N 18.804 16.495 49.270 9.107 -1.608 2.245 H29 3JX 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 3JX C32 C31 DOUB Y N 1 3JX C32 C33 SING Y N 2 3JX C31 C18 SING Y N 3 3JX C19 C17 SING N N 4 3JX O37 N36 DOUB N N 5 3JX N36 C33 SING N N 6 3JX N36 O38 SING N N 7 3JX C33 C34 DOUB Y N 8 3JX C18 C17 SING N N 9 3JX C18 C35 DOUB Y N 10 3JX C17 N16 SING N N 11 3JX N16 C14 SING N N 12 3JX C34 C35 SING Y N 13 3JX C14 O15 DOUB N N 14 3JX C14 C01 SING N N 15 3JX C06 C01 DOUB Y N 16 3JX C06 C05 SING Y N 17 3JX C01 C02 SING Y N 18 3JX C10 C09 SING N N 19 3JX C05 C09 SING Y N 20 3JX C05 C04 DOUB Y N 21 3JX C02 C03 DOUB Y N 22 3JX C09 C08 DOUB Y N 23 3JX C04 C03 SING Y N 24 3JX C04 N07 SING Y N 25 3JX C08 N07 SING Y N 26 3JX C08 C11 SING N N 27 3JX N07 C12 SING N N 28 3JX C20 C21 DOUB Y N 29 3JX C20 C13 SING Y N 30 3JX C12 C13 SING N N 31 3JX C21 C22 SING Y N 32 3JX C13 C24 DOUB Y N 33 3JX O40 C39 DOUB N N 34 3JX C22 C25 SING N N 35 3JX C22 C23 DOUB Y N 36 3JX C24 C23 SING Y N 37 3JX C25 C26 DOUB Y N 38 3JX C25 C30 SING Y N 39 3JX C39 C30 SING N N 40 3JX C39 O41 SING N N 41 3JX C26 C27 SING Y N 42 3JX C30 C29 DOUB Y N 43 3JX C27 C28 DOUB Y N 44 3JX C29 C28 SING Y N 45 3JX C02 H1 SING N N 46 3JX C03 H2 SING N N 47 3JX C06 H3 SING N N 48 3JX C10 H4 SING N N 49 3JX C10 H5 SING N N 50 3JX C10 H6 SING N N 51 3JX C11 H7 SING N N 52 3JX C11 H8 SING N N 53 3JX C11 H9 SING N N 54 3JX C12 H10 SING N N 55 3JX C12 H11 SING N N 56 3JX N16 H12 SING N N 57 3JX C17 H13 SING N N 58 3JX C19 H14 SING N N 59 3JX C19 H15 SING N N 60 3JX C19 H16 SING N N 61 3JX C20 H17 SING N N 62 3JX C21 H18 SING N N 63 3JX C23 H19 SING N N 64 3JX C24 H20 SING N N 65 3JX C26 H21 SING N N 66 3JX C27 H22 SING N N 67 3JX C28 H23 SING N N 68 3JX C29 H24 SING N N 69 3JX C31 H25 SING N N 70 3JX C32 H26 SING N N 71 3JX C34 H27 SING N N 72 3JX C35 H28 SING N N 73 3JX O41 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 3JX SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C" 3JX 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-/m0/s1" 3JX InChIKey InChI 1.03 IIJDFXNUWZTHIM-NRFANRHFSA-N 3JX 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" 3JX SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O" 3JX 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" 3JX 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 3JX "SYSTEMATIC NAME" ACDLabs 12.01 ;4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid ; 3JX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[[2,3-dimethyl-5-[[(1S)-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 3JX "Create component" 2014-08-28 RCSB 3JX "Initial release" 2015-07-01 RCSB #