data_FWV # _chem_comp.id FWV _chem_comp.name "N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 Cl2 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-23 _chem_comp.pdbx_modified_date 2019-04-26 _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 465.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWV _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 6D4S _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 FWV C10 C1 C 0 1 N N N 133.362 76.809 -6.309 -1.933 1.500 -0.265 C10 FWV 1 FWV N12 N1 N 0 1 N N N 132.957 75.975 -7.475 -0.696 1.623 0.257 N12 FWV 2 FWV C13 C2 C 0 1 N N N 131.858 76.354 -8.289 -0.241 0.720 1.324 C13 FWV 3 FWV C17 C3 C 0 1 N N N 133.616 74.773 -7.816 0.223 2.658 -0.235 C17 FWV 4 FWV C21 C4 C 0 1 Y N N 129.216 72.338 -8.120 4.604 0.373 -0.036 C21 FWV 5 FWV C22 C5 C 0 1 Y N N 129.438 71.278 -7.157 4.515 -1.021 -0.162 C22 FWV 6 FWV C24 C6 C 0 1 Y N N 130.811 69.551 -6.119 3.535 -3.128 0.361 C24 FWV 7 FWV C26 C7 C 0 1 Y N N 128.638 69.876 -5.331 5.303 -3.100 -1.136 C26 FWV 8 FWV C28 C8 C 0 1 Y N N 127.214 71.595 -6.325 6.375 -0.973 -1.736 C28 FWV 9 FWV CL01 CL1 CL 0 0 N N N 135.619 76.292 -0.535 -7.243 -1.915 -0.035 CL01 FWV 10 FWV C02 C9 C 0 1 Y N N 135.477 77.197 -2.056 -6.243 -0.533 -0.356 C02 FWV 11 FWV C03 C10 C 0 1 Y N N 135.811 78.542 -2.150 -6.758 0.547 -1.052 C03 FWV 12 FWV C04 C11 C 0 1 Y N N 135.683 79.183 -3.378 -5.964 1.649 -1.309 C04 FWV 13 FWV C05 C12 C 0 1 Y N N 135.220 78.453 -4.538 -4.653 1.676 -0.873 C05 FWV 14 FWV C06 C13 C 0 1 Y N N 134.901 77.134 -4.420 -4.132 0.595 -0.176 C06 FWV 15 FWV C07 C14 C 0 1 Y N N 135.028 76.485 -3.176 -4.933 -0.510 0.087 C07 FWV 16 FWV CL08 CL2 CL 0 0 N N N 134.606 74.797 -3.020 -4.287 -1.864 0.960 CL08 FWV 17 FWV N09 N2 N 0 1 N N N 134.463 76.377 -5.520 -2.804 0.620 0.267 N09 FWV 18 FWV O11 O1 O 0 1 N N N 132.729 77.871 -6.029 -2.264 2.186 -1.212 O11 FWV 19 FWV C14 C15 C 0 1 N N N 130.801 75.274 -8.203 1.064 0.050 0.875 C14 FWV 20 FWV N15 N3 N 0 1 N N N 131.405 74.007 -8.540 1.981 1.089 0.387 N15 FWV 21 FWV C16 C16 C 0 1 N N N 132.602 73.639 -7.776 1.527 1.985 -0.680 C16 FWV 22 FWV S18 S1 S 0 1 N N N 130.446 72.854 -9.275 3.500 1.241 1.029 S18 FWV 23 FWV O19 O2 O 0 1 N N N 129.795 73.433 -10.441 3.489 0.531 2.260 O19 FWV 24 FWV O20 O3 O 0 1 N N N 131.239 71.802 -9.769 3.844 2.616 0.927 O20 FWV 25 FWV C23 C17 C 0 1 Y N N 130.658 70.569 -7.059 3.558 -1.778 0.539 C23 FWV 26 FWV N25 N4 N 0 1 Y N N 129.803 69.226 -5.273 4.386 -3.742 -0.450 N25 FWV 27 FWV C27 C18 C 0 1 Y N N 128.443 70.930 -6.295 5.411 -1.705 -1.024 C27 FWV 28 FWV C29 C19 C 0 1 Y N N 127.004 72.619 -7.251 6.440 0.379 -1.580 C29 FWV 29 FWV C30 C20 C 0 1 Y N N 128.021 72.978 -8.140 5.556 1.050 -0.738 C30 FWV 30 FWV H1 H1 H 0 1 N N N 132.190 76.466 -9.332 -0.065 1.291 2.236 H1 FWV 31 FWV H2 H2 H 0 1 N N N 131.443 77.308 -7.932 -0.999 -0.042 1.506 H2 FWV 32 FWV H3 H3 H 0 1 N N N 134.423 74.575 -7.095 -0.228 3.177 -1.081 H3 FWV 33 FWV H4 H4 H 0 1 N N N 134.040 74.856 -8.828 0.433 3.370 0.564 H4 FWV 34 FWV H5 H5 H 0 1 N N N 131.746 69.014 -6.064 2.804 -3.715 0.896 H5 FWV 35 FWV H6 H6 H 0 1 N N N 127.839 69.611 -4.654 5.973 -3.645 -1.784 H6 FWV 36 FWV H7 H7 H 0 1 N N N 126.430 71.318 -5.635 7.065 -1.478 -2.395 H7 FWV 37 FWV H8 H8 H 0 1 N N N 136.164 79.081 -1.284 -7.782 0.529 -1.394 H8 FWV 38 FWV H9 H9 H 0 1 N N N 135.930 80.231 -3.466 -6.369 2.490 -1.853 H9 FWV 39 FWV H10 H10 H 0 1 N N N 135.128 78.951 -5.492 -4.033 2.536 -1.080 H10 FWV 40 FWV H11 H11 H 0 1 N N N 134.931 75.524 -5.751 -2.511 0.004 0.957 H11 FWV 41 FWV H12 H12 H 0 1 N N N 129.987 75.496 -8.909 1.516 -0.471 1.719 H12 FWV 42 FWV H13 H13 H 0 1 N N N 130.398 75.231 -7.180 0.854 -0.661 0.076 H13 FWV 43 FWV H14 H14 H 0 1 N N N 132.320 73.439 -6.732 1.350 1.411 -1.589 H14 FWV 44 FWV H15 H15 H 0 1 N N N 133.050 72.735 -8.214 2.286 2.744 -0.865 H15 FWV 45 FWV H16 H16 H 0 1 N N N 131.477 70.818 -7.717 2.857 -1.298 1.205 H16 FWV 46 FWV H17 H17 H 0 1 N N N 126.055 73.134 -7.280 7.182 0.941 -2.128 H17 FWV 47 FWV H18 H18 H 0 1 N N N 127.853 73.774 -8.851 5.625 2.123 -0.640 H18 FWV 48 # # 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 FWV O19 S18 DOUB N N 1 FWV O20 S18 DOUB N N 2 FWV S18 N15 SING N N 3 FWV S18 C21 SING N N 4 FWV N15 C14 SING N N 5 FWV N15 C16 SING N N 6 FWV C13 C14 SING N N 7 FWV C13 N12 SING N N 8 FWV C30 C21 DOUB Y N 9 FWV C30 C29 SING Y N 10 FWV C21 C22 SING Y N 11 FWV C17 C16 SING N N 12 FWV C17 N12 SING N N 13 FWV N12 C10 SING N N 14 FWV C29 C28 DOUB Y N 15 FWV C22 C23 DOUB Y N 16 FWV C22 C27 SING Y N 17 FWV C23 C24 SING Y N 18 FWV C28 C27 SING Y N 19 FWV C10 O11 DOUB N N 20 FWV C10 N09 SING N N 21 FWV C27 C26 DOUB Y N 22 FWV C24 N25 DOUB Y N 23 FWV N09 C06 SING N N 24 FWV C26 N25 SING Y N 25 FWV C05 C06 DOUB Y N 26 FWV C05 C04 SING Y N 27 FWV C06 C07 SING Y N 28 FWV C04 C03 DOUB Y N 29 FWV C07 CL08 SING N N 30 FWV C07 C02 DOUB Y N 31 FWV C03 C02 SING Y N 32 FWV C02 CL01 SING N N 33 FWV C13 H1 SING N N 34 FWV C13 H2 SING N N 35 FWV C17 H3 SING N N 36 FWV C17 H4 SING N N 37 FWV C24 H5 SING N N 38 FWV C26 H6 SING N N 39 FWV C28 H7 SING N N 40 FWV C03 H8 SING N N 41 FWV C04 H9 SING N N 42 FWV C05 H10 SING N N 43 FWV N09 H11 SING N N 44 FWV C14 H12 SING N N 45 FWV C14 H13 SING N N 46 FWV C16 H14 SING N N 47 FWV C16 H15 SING N N 48 FWV C23 H16 SING N N 49 FWV C29 H17 SING N N 50 FWV C30 H18 SING N N 51 # # 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 FWV SMILES ACDLabs 12.01 "C(=O)(Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3ccc4)(=O)=O" FWV InChI InChI 1.03 "InChI=1S/C20H18Cl2N4O3S/c21-16-4-2-5-17(19(16)22)24-20(27)25-9-11-26(12-10-25)30(28,29)18-6-1-3-14-13-23-8-7-15(14)18/h1-8,13H,9-12H2,(H,24,27)" FWV InChIKey InChI 1.03 OPIJBEYHDBKGKX-UHFFFAOYSA-N FWV SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl" FWV SMILES CACTVS 3.385 "Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl" FWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl" FWV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)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 FWV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide" FWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2,3-bis(chloranyl)phenyl]-4-isoquinolin-5-ylsulfonyl-piperazine-1-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 FWV "Create component" 2018-04-23 RCSB FWV "Initial release" 2019-05-01 RCSB ##