data_NSI # _chem_comp.id NSI _chem_comp.name "3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H23 F3 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-28 _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 564.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HFP _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 NSI O52 O52 O 0 1 N N N 18.630 -12.193 2.243 1.299 -3.609 0.708 O52 NSI 1 NSI S48 S48 S 0 1 N N N 19.885 -12.841 2.310 2.206 -2.759 1.396 S48 NSI 2 NSI O50 O50 O 0 1 N N N 19.686 -14.103 2.931 2.821 -3.051 2.643 O50 NSI 3 NSI C51 C51 C 0 1 Y N N 20.380 -12.983 0.768 3.527 -2.456 0.270 C51 NSI 4 NSI C55 C55 C 0 1 Y N N 20.017 -12.019 -0.192 4.766 -2.072 0.746 C55 NSI 5 NSI C56 C56 C 0 1 Y N N 20.452 -12.156 -1.511 5.803 -1.834 -0.137 C56 NSI 6 NSI C53 C53 C 0 1 Y N N 21.259 -13.239 -1.910 5.599 -1.980 -1.496 C53 NSI 7 NSI C57 C57 C 0 1 Y N N 21.634 -14.185 -0.955 4.360 -2.365 -1.973 C57 NSI 8 NSI C54 C54 C 0 1 Y N N 21.188 -14.043 0.365 3.325 -2.607 -1.089 C54 NSI 9 NSI N17 N17 N 0 1 N N N 21.021 -12.012 2.934 1.403 -1.328 1.615 N17 NSI 10 NSI C15 C15 C 0 1 N N N 21.254 -11.907 4.226 0.751 -0.756 0.583 C15 NSI 11 NSI O16 O16 O 0 1 N N N 20.315 -11.837 5.030 0.820 -1.249 -0.528 O16 NSI 12 NSI C13 C13 C 0 1 Y N N 22.562 -11.306 4.619 -0.041 0.459 0.798 C13 NSI 13 NSI N10 N10 N 0 1 Y N N 22.743 -10.394 5.612 -1.330 0.499 1.290 N10 NSI 14 NSI C12 C12 C 0 1 N N N 21.653 -9.738 6.345 -2.119 -0.675 1.673 C12 NSI 15 NSI C34 C34 C 0 1 Y N N 21.435 -8.334 5.821 -2.919 -1.152 0.488 C34 NSI 16 NSI C37 C37 C 0 1 Y N N 22.153 -7.806 4.766 -2.409 -2.135 -0.339 C37 NSI 17 NSI C38 C38 C 0 1 Y N N 21.918 -6.488 4.352 -3.142 -2.573 -1.426 C38 NSI 18 NSI C36 C36 C 0 1 Y N N 20.483 -7.545 6.493 -4.164 -0.610 0.231 C36 NSI 19 NSI C39 C39 C 0 1 Y N N 20.224 -6.251 6.064 -4.895 -1.044 -0.859 C39 NSI 20 NSI C43 C43 C 0 1 N N N 19.201 -5.421 6.796 -6.250 -0.449 -1.143 C43 NSI 21 NSI F47 F47 F 0 1 N N N 18.164 -6.057 7.229 -6.792 -1.047 -2.286 F47 NSI 22 NSI F46 F46 F 0 1 N N N 19.716 -4.914 7.850 -7.097 -0.675 -0.052 F46 NSI 23 NSI F45 F45 F 0 1 N N N 18.820 -4.430 6.092 -6.120 0.928 -1.354 F45 NSI 24 NSI C35 C35 C 0 1 Y N N 20.926 -5.728 4.995 -4.385 -2.027 -1.686 C35 NSI 25 NSI C6 C6 C 0 1 Y N N 24.048 -10.171 5.760 -1.768 1.800 1.363 C6 NSI 26 NSI C2 C2 C 0 1 Y N N 24.762 -9.355 6.654 -2.969 2.373 1.776 C2 NSI 27 NSI C5 C5 C 0 1 Y N N 26.151 -9.332 6.630 -3.125 3.741 1.736 C5 NSI 28 NSI C4 C4 C 0 1 Y N N 26.820 -10.156 5.732 -2.096 4.558 1.287 C4 NSI 29 NSI C1 C1 C 0 1 Y N N 26.119 -10.999 4.842 -0.910 4.019 0.877 C1 NSI 30 NSI C7 C7 C 0 1 Y N N 23.791 -11.729 4.101 0.386 1.751 0.549 C7 NSI 31 NSI C3 C3 C 0 1 Y N N 24.721 -10.978 4.837 -0.730 2.634 0.909 C3 NSI 32 NSI C14 C14 C 0 1 Y N N 24.036 -12.715 3.099 1.705 2.160 0.019 C14 NSI 33 NSI C20 C20 C 0 1 Y N N 24.670 -12.309 1.943 2.572 2.917 0.809 C20 NSI 34 NSI C21 C21 C 0 1 Y N N 25.056 -13.218 0.946 3.800 3.297 0.312 C21 NSI 35 NSI C19 C19 C 0 1 Y N N 23.783 -14.103 3.247 2.085 1.791 -1.272 C19 NSI 36 NSI C22 C22 C 0 1 Y N N 24.161 -15.032 2.241 3.313 2.179 -1.764 C22 NSI 37 NSI C18 C18 C 0 1 Y N N 24.818 -14.568 1.078 4.175 2.927 -0.973 C18 NSI 38 NSI O27 O27 O 0 1 N N N 25.239 -15.393 0.048 5.386 3.303 -1.460 O27 NSI 39 NSI C28 C28 C 0 1 N N N 25.083 -16.795 0.237 5.479 2.780 -2.786 C28 NSI 40 NSI H55 H55 H 0 1 N N N 19.404 -11.176 0.091 4.925 -1.958 1.809 H55 NSI 41 NSI H56 H56 H 0 1 N N N 20.163 -11.415 -2.242 6.771 -1.534 0.235 H56 NSI 42 NSI H53 H53 H 0 1 N N N 21.582 -13.336 -2.936 6.409 -1.793 -2.187 H53 NSI 43 NSI H57 H57 H 0 1 N N N 22.262 -15.019 -1.231 4.201 -2.478 -3.035 H57 NSI 44 NSI H54 H54 H 0 1 N N N 21.481 -14.782 1.096 2.356 -2.907 -1.461 H54 NSI 45 NSI HN17 HN17 H 0 0 N N N 21.627 -11.516 2.312 1.402 -0.900 2.486 HN17 NSI 46 NSI H121 1H12 H 0 0 N N N 21.920 -9.684 7.411 -1.451 -1.470 2.004 H121 NSI 47 NSI H122 2H12 H 0 0 N N N 20.729 -10.320 6.214 -2.796 -0.408 2.485 H122 NSI 48 NSI H37 H37 H 0 1 N N N 22.894 -8.408 4.261 -1.437 -2.562 -0.136 H37 NSI 49 NSI H38 H38 H 0 1 N N N 22.495 -6.060 3.545 -2.743 -3.340 -2.073 H38 NSI 50 NSI H36 H36 H 0 1 N N N 19.953 -7.947 7.344 -4.562 0.158 0.877 H36 NSI 51 NSI H35 H35 H 0 1 N N N 20.711 -4.727 4.651 -4.958 -2.368 -2.536 H35 NSI 52 NSI H2 H2 H 0 1 N N N 24.228 -8.742 7.364 -3.775 1.747 2.127 H2 NSI 53 NSI H5 H5 H 0 1 N N N 26.701 -8.685 7.297 -4.057 4.182 2.058 H5 NSI 54 NSI H4 H4 H 0 1 N N N 27.900 -10.151 5.715 -2.235 5.629 1.262 H4 NSI 55 NSI H1 H1 H 0 1 N N N 26.657 -11.653 4.172 -0.115 4.661 0.529 H1 NSI 56 NSI H20 H20 H 0 1 N N N 24.876 -11.258 1.801 2.281 3.205 1.809 H20 NSI 57 NSI H21 H21 H 0 1 N N N 25.549 -12.852 0.058 4.471 3.883 0.922 H21 NSI 58 NSI H19 H19 H 0 1 N N N 23.294 -14.460 4.141 1.417 1.206 -1.886 H19 NSI 59 NSI H22 H22 H 0 1 N N N 23.948 -16.084 2.363 3.608 1.893 -2.763 H22 NSI 60 NSI H281 1H28 H 0 0 N N N 24.150 -16.989 0.786 6.440 3.057 -3.220 H281 NSI 61 NSI H282 2H28 H 0 0 N N N 25.936 -17.184 0.813 5.395 1.693 -2.755 H282 NSI 62 NSI H283 3H28 H 0 0 N N N 25.043 -17.295 -0.742 4.673 3.189 -3.396 H283 NSI 63 # 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 NSI O52 S48 DOUB N N 1 NSI S48 O50 DOUB N N 2 NSI S48 C51 SING N N 3 NSI S48 N17 SING N N 4 NSI C51 C55 DOUB Y N 5 NSI C51 C54 SING Y N 6 NSI C55 C56 SING Y N 7 NSI C55 H55 SING N N 8 NSI C56 C53 DOUB Y N 9 NSI C56 H56 SING N N 10 NSI C53 C57 SING Y N 11 NSI C53 H53 SING N N 12 NSI C57 C54 DOUB Y N 13 NSI C57 H57 SING N N 14 NSI C54 H54 SING N N 15 NSI N17 C15 SING N N 16 NSI N17 HN17 SING N N 17 NSI C15 O16 DOUB N N 18 NSI C15 C13 SING N N 19 NSI C13 N10 SING Y N 20 NSI C13 C7 DOUB Y N 21 NSI N10 C12 SING N N 22 NSI N10 C6 SING Y N 23 NSI C12 C34 SING N N 24 NSI C12 H121 SING N N 25 NSI C12 H122 SING N N 26 NSI C34 C37 SING Y N 27 NSI C34 C36 DOUB Y N 28 NSI C37 C38 DOUB Y N 29 NSI C37 H37 SING N N 30 NSI C38 C35 SING Y N 31 NSI C38 H38 SING N N 32 NSI C36 C39 SING Y N 33 NSI C36 H36 SING N N 34 NSI C39 C43 SING N N 35 NSI C39 C35 DOUB Y N 36 NSI C43 F47 SING N N 37 NSI C43 F46 SING N N 38 NSI C43 F45 SING N N 39 NSI C35 H35 SING N N 40 NSI C6 C2 DOUB Y N 41 NSI C6 C3 SING Y N 42 NSI C2 C5 SING Y N 43 NSI C2 H2 SING N N 44 NSI C5 C4 DOUB Y N 45 NSI C5 H5 SING N N 46 NSI C4 C1 SING Y N 47 NSI C4 H4 SING N N 48 NSI C1 C3 DOUB Y N 49 NSI C1 H1 SING N N 50 NSI C7 C3 SING Y N 51 NSI C7 C14 SING Y N 52 NSI C14 C20 DOUB Y N 53 NSI C14 C19 SING Y N 54 NSI C20 C21 SING Y N 55 NSI C20 H20 SING N N 56 NSI C21 C18 DOUB Y N 57 NSI C21 H21 SING N N 58 NSI C19 C22 DOUB Y N 59 NSI C19 H19 SING N N 60 NSI C22 C18 SING Y N 61 NSI C22 H22 SING N N 62 NSI C18 O27 SING N N 63 NSI O27 C28 SING N N 64 NSI C28 H281 SING N N 65 NSI C28 H282 SING N N 66 NSI C28 H283 SING N N 67 # 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 NSI SMILES ACDLabs 10.04 "O=S(=O)(c1ccccc1)NC(=O)c3c(c2ccccc2n3Cc4cccc(c4)C(F)(F)F)c5ccc(OC)cc5" NSI SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5" NSI SMILES CACTVS 3.341 "COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5" NSI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c3ccccc3n(c2C(=O)NS(=O)(=O)c4ccccc4)Cc5cccc(c5)C(F)(F)F" NSI SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c3ccccc3n(c2C(=O)NS(=O)(=O)c4ccccc4)Cc5cccc(c5)C(F)(F)F" NSI InChI InChI 1.03 "InChI=1S/C30H23F3N2O4S/c1-39-23-16-14-21(15-17-23)27-25-12-5-6-13-26(25)35(19-20-8-7-9-22(18-20)30(31,32)33)28(27)29(36)34-40(37,38)24-10-3-2-4-11-24/h2-18H,19H2,1H3,(H,34,36)" NSI InChIKey InChI 1.03 BCPFCXDCWUXOGT-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 NSI "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-methoxyphenyl)-N-(phenylsulfonyl)-1-[3-(trifluoromethyl)benzyl]-1H-indole-2-carboxamide" NSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-methoxyphenyl)-N-(phenylsulfonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NSI "Create component" 2006-06-28 RCSB NSI "Modify aromatic_flag" 2011-06-04 RCSB NSI "Modify descriptor" 2011-06-04 RCSB #