data_7L5 # _chem_comp.id 7L5 _chem_comp.name "2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 Cl2 F2 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-12 _chem_comp.pdbx_modified_date 2014-11-28 _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 509.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L5 _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 4UWJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7L5 CAQ CAQ C 0 1 N N N 14.404 8.569 -18.465 -8.116 -1.246 -0.736 CAQ 7L5 1 7L5 CAM CAM C 0 1 N N N 15.381 8.576 -19.657 -9.251 -1.115 0.281 CAM 7L5 2 7L5 NAT NAT N 0 1 N N N 16.509 7.618 -19.538 -9.372 0.287 0.703 NAT 7L5 3 7L5 CAN CAN C 0 1 N N N 17.368 7.951 -18.393 -8.144 0.750 1.362 CAN 7L5 4 7L5 CAR CAR C 0 1 N N N 16.492 7.870 -17.152 -6.976 0.675 0.377 CAR 7L5 5 7L5 CBC CBC C 0 1 N N N 15.239 8.809 -17.187 -6.807 -0.771 -0.098 CBC 7L5 6 7L5 CAP CAP C 0 1 N N N 14.370 8.454 -16.015 -5.680 -0.843 -1.129 CAP 7L5 7 7L5 CAL CAL C 0 1 N N N 15.037 8.981 -14.750 -4.351 -0.488 -0.458 CAL 7L5 8 7L5 CAO CAO C 0 1 N N N 14.362 8.531 -13.409 -3.224 -0.560 -1.489 CAO 7L5 9 7L5 CAV CAV C 0 1 Y N N 15.336 8.858 -12.318 -1.915 -0.210 -0.828 CAV 7L5 10 7L5 CAK CAK C 0 1 Y N N 16.687 8.549 -12.497 -1.143 -1.204 -0.256 CAK 7L5 11 7L5 CAY CAY C 0 1 Y N N 17.628 8.850 -11.523 0.058 -0.883 0.352 CAY 7L5 12 7L5 CLI CLI CL 0 0 N N N 19.302 8.396 -11.818 1.028 -2.132 1.070 CLI 7L5 13 7L5 CAJ CAJ C 0 1 Y N N 14.904 9.491 -11.161 -1.485 1.103 -0.799 CAJ 7L5 14 7L5 CAX CAX C 0 1 Y N N 15.820 9.802 -10.180 -0.284 1.424 -0.192 CAX 7L5 15 7L5 CLH CLH CL 0 0 N N N 15.173 10.568 -8.750 0.256 3.074 -0.155 CLH 7L5 16 7L5 CBA CBA C 0 1 Y N N 17.182 9.491 -10.346 0.486 0.431 0.386 CBA 7L5 17 7L5 SBF SBF S 0 1 N N N 18.318 9.980 -9.069 2.015 0.840 1.160 SBF 7L5 18 7L5 OAD OAD O 0 1 N N N 19.670 9.375 -9.279 1.925 2.210 1.529 OAD 7L5 19 7L5 OAE OAE O 0 1 N N N 17.700 9.565 -7.780 2.284 -0.199 2.091 OAE 7L5 20 7L5 NBD NBD N 0 1 N N N 18.401 11.790 -9.132 3.193 0.745 0.000 NBD 7L5 21 7L5 CBB CBB C 0 1 N N N 17.876 12.680 -8.117 3.531 1.926 -0.798 CBB 7L5 22 7L5 FAG FAG F 0 1 N N N 16.774 12.066 -7.588 4.879 2.249 -0.605 FAG 7L5 23 7L5 FAF FAF F 0 1 N N N 18.873 12.908 -7.204 3.307 1.653 -2.152 FAF 7L5 24 7L5 CAZ CAZ C 0 1 Y N N 18.825 12.545 -10.188 3.869 -0.470 -0.219 CAZ 7L5 25 7L5 CAW CAW C 0 1 Y N N 18.053 12.947 -11.272 5.008 -0.874 0.400 CAW 7L5 26 7L5 CAB CAB C 0 1 N N N 16.544 12.686 -11.565 5.775 -0.104 1.443 CAB 7L5 27 7L5 NBE NBE N 0 1 Y N N 18.867 13.626 -12.089 5.329 -2.100 -0.093 NBE 7L5 28 7L5 CAC CAC C 0 1 N N N 18.423 14.238 -13.451 6.486 -2.909 0.297 CAC 7L5 29 7L5 NAS NAS N 0 1 Y N N 20.035 13.686 -11.665 4.357 -2.451 -1.038 NAS 7L5 30 7L5 CAU CAU C 0 1 Y N N 20.089 13.080 -10.454 3.482 -1.481 -1.110 CAU 7L5 31 7L5 CAA CAA C 0 1 N N N 21.383 12.992 -9.600 2.267 -1.453 -2.002 CAA 7L5 32 7L5 HAQ1 HAQ1 H 0 0 N N N 13.659 9.369 -18.584 -8.016 -2.289 -1.038 HAQ1 7L5 33 7L5 HAQ2 HAQ2 H 0 0 N N N 13.892 7.597 -18.403 -8.337 -0.634 -1.610 HAQ2 7L5 34 7L5 HAM1 HAM1 H 0 0 N N N 14.814 8.327 -20.566 -10.187 -1.439 -0.175 HAM1 7L5 35 7L5 HAM2 HAM2 H 0 0 N N N 15.800 9.589 -19.751 -9.036 -1.738 1.149 HAM2 7L5 36 7L5 HBC HBC H 0 1 N N N 15.557 9.861 -17.133 -6.565 -1.408 0.753 HBC 7L5 37 7L5 HAT HAT H 0 1 N N N 16.143 6.696 -19.414 -9.610 0.880 -0.077 HAT 7L5 38 7L5 HAN1 HAN1 H 0 0 N N N 18.197 7.232 -18.319 -8.276 1.781 1.691 HAN1 7L5 39 7L5 HAN2 HAN2 H 0 0 N N N 17.773 8.968 -18.506 -7.934 0.118 2.225 HAN2 7L5 40 7L5 HAR1 HAR1 H 0 0 N N N 16.143 6.833 -17.044 -7.179 1.317 -0.479 HAR1 7L5 41 7L5 HAR2 HAR2 H 0 0 N N N 17.104 8.144 -16.280 -6.062 1.004 0.871 HAR2 7L5 42 7L5 HAP1 HAP1 H 0 0 N N N 13.379 8.916 -16.133 -5.623 -1.853 -1.536 HAP1 7L5 43 7L5 HAP2 HAP2 H 0 0 N N N 14.260 7.361 -15.950 -5.879 -0.137 -1.935 HAP2 7L5 44 7L5 HAL1 HAL1 H 0 0 N N N 16.079 8.630 -14.742 -4.408 0.521 -0.051 HAL1 7L5 45 7L5 HAL2 HAL2 H 0 0 N N N 15.021 10.080 -14.788 -4.152 -1.194 0.349 HAL2 7L5 46 7L5 HAO1 HAO1 H 0 0 N N N 13.420 9.077 -13.255 -3.167 -1.570 -1.896 HAO1 7L5 47 7L5 HAO2 HAO2 H 0 0 N N N 14.160 7.450 -13.428 -3.423 0.146 -2.295 HAO2 7L5 48 7L5 HAK HAK H 0 1 N N N 17.004 8.067 -13.410 -1.477 -2.230 -0.283 HAK 7L5 49 7L5 HAJ HAJ H 0 1 N N N 13.861 9.737 -11.031 -2.087 1.878 -1.250 HAJ 7L5 50 7L5 HBB HBB H 0 1 N N N 17.584 13.627 -8.594 2.908 2.765 -0.488 HBB 7L5 51 7L5 HAB1 HAB1 H 0 0 N N N 15.941 13.503 -11.141 5.402 -0.362 2.433 HAB1 7L5 52 7L5 HAB2 HAB2 H 0 0 N N N 16.385 12.639 -12.652 6.833 -0.357 1.376 HAB2 7L5 53 7L5 HAB3 HAB3 H 0 0 N N N 16.242 11.732 -11.109 5.647 0.965 1.273 HAB3 7L5 54 7L5 HAC1 HAC1 H 0 0 N N N 19.288 14.708 -13.942 6.214 -3.554 1.133 HAC1 7L5 55 7L5 HAC2 HAC2 H 0 0 N N N 18.022 13.443 -14.097 6.801 -3.523 -0.548 HAC2 7L5 56 7L5 HAC3 HAC3 H 0 0 N N N 17.645 14.995 -13.276 7.304 -2.254 0.595 HAC3 7L5 57 7L5 HAA1 HAA1 H 0 0 N N N 22.208 13.488 -10.132 2.530 -1.004 -2.960 HAA1 7L5 58 7L5 HAA2 HAA2 H 0 0 N N N 21.219 13.490 -8.633 1.912 -2.471 -2.163 HAA2 7L5 59 7L5 HAA3 HAA3 H 0 0 N N N 21.639 11.936 -9.430 1.482 -0.865 -1.528 HAA3 7L5 60 # 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 7L5 CAQ CAM SING N N 1 7L5 CAQ CBC SING N N 2 7L5 CAM NAT SING N N 3 7L5 NAT CAN SING N N 4 7L5 CAN CAR SING N N 5 7L5 CAR CBC SING N N 6 7L5 CBC CAP SING N N 7 7L5 CAP CAL SING N N 8 7L5 CAL CAO SING N N 9 7L5 CAO CAV SING N N 10 7L5 CAV CAK SING Y N 11 7L5 CAV CAJ DOUB Y N 12 7L5 CAK CAY DOUB Y N 13 7L5 CAY CLI SING N N 14 7L5 CAY CBA SING Y N 15 7L5 CAJ CAX SING Y N 16 7L5 CAX CLH SING N N 17 7L5 CAX CBA DOUB Y N 18 7L5 CBA SBF SING N N 19 7L5 SBF OAD DOUB N N 20 7L5 SBF OAE DOUB N N 21 7L5 SBF NBD SING N N 22 7L5 NBD CBB SING N N 23 7L5 NBD CAZ SING N N 24 7L5 CBB FAG SING N N 25 7L5 CBB FAF SING N N 26 7L5 CAZ CAW DOUB Y N 27 7L5 CAZ CAU SING Y N 28 7L5 CAW CAB SING N N 29 7L5 CAW NBE SING Y N 30 7L5 NBE CAC SING N N 31 7L5 NBE NAS SING Y N 32 7L5 NAS CAU DOUB Y N 33 7L5 CAU CAA SING N N 34 7L5 CAQ HAQ1 SING N N 35 7L5 CAQ HAQ2 SING N N 36 7L5 CAM HAM1 SING N N 37 7L5 CAM HAM2 SING N N 38 7L5 CBC HBC SING N N 39 7L5 NAT HAT SING N N 40 7L5 CAN HAN1 SING N N 41 7L5 CAN HAN2 SING N N 42 7L5 CAR HAR1 SING N N 43 7L5 CAR HAR2 SING N N 44 7L5 CAP HAP1 SING N N 45 7L5 CAP HAP2 SING N N 46 7L5 CAL HAL1 SING N N 47 7L5 CAL HAL2 SING N N 48 7L5 CAO HAO1 SING N N 49 7L5 CAO HAO2 SING N N 50 7L5 CAK HAK SING N N 51 7L5 CAJ HAJ SING N N 52 7L5 CBB HBB SING N N 53 7L5 CAB HAB1 SING N N 54 7L5 CAB HAB2 SING N N 55 7L5 CAB HAB3 SING N N 56 7L5 CAC HAC1 SING N N 57 7L5 CAC HAC2 SING N N 58 7L5 CAC HAC3 SING N N 59 7L5 CAA HAA1 SING N N 60 7L5 CAA HAA2 SING N N 61 7L5 CAA HAA3 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 7L5 SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1S(=O)(=O)N(c2c(n(nc2C)C)C)C(F)F)CCCC3CCNCC3" 7L5 InChI InChI 1.03 "InChI=1S/C21H28Cl2F2N4O2S/c1-13-19(14(2)28(3)27-13)29(21(24)25)32(30,31)20-17(22)11-16(12-18(20)23)6-4-5-15-7-9-26-10-8-15/h11-12,15,21,26H,4-10H2,1-3H3" 7L5 InChIKey InChI 1.03 WZELAXINRXHZED-UHFFFAOYSA-N 7L5 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(N(C(F)F)[S](=O)(=O)c2c(Cl)cc(CCCC3CCNCC3)cc2Cl)c1C" 7L5 SMILES CACTVS 3.385 "Cn1nc(C)c(N(C(F)F)[S](=O)(=O)c2c(Cl)cc(CCCC3CCNCC3)cc2Cl)c1C" 7L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)C)C)N(C(F)F)S(=O)(=O)c2c(cc(cc2Cl)CCCC3CCNCC3)Cl" 7L5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)C)C)N(C(F)F)S(=O)(=O)c2c(cc(cc2Cl)CCCC3CCNCC3)Cl" # 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 7L5 "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide" 7L5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[bis(fluoranyl)methyl]-2,6-bis(chloranyl)-4-(3-piperidin-4-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7L5 "Create component" 2014-08-12 EBI 7L5 "Initial release" 2014-12-03 RCSB #