data_HV9 # _chem_comp.id HV9 _chem_comp.name "4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 F3 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-20 _chem_comp.pdbx_modified_date 2018-04-13 _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 443.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HV9 _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 5VJ3 _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 HV9 C01 C1 C 0 1 N N N 9.965 10.584 6.601 4.849 4.868 -0.176 C01 HV9 1 HV9 C02 C2 C 0 1 Y N N 9.313 11.228 5.460 4.942 3.364 -0.145 C02 HV9 2 HV9 C03 C3 C 0 1 Y N N 9.167 12.598 5.405 4.420 2.618 -1.185 C03 HV9 3 HV9 C04 C4 C 0 1 Y N N 8.563 13.216 4.313 4.505 1.238 -1.156 C04 HV9 4 HV9 C05 C5 C 0 1 Y N N 8.055 12.511 3.214 5.111 0.605 -0.087 C05 HV9 5 HV9 S06 S1 S 0 1 N N N 7.332 13.210 1.859 5.213 -1.153 -0.047 S06 HV9 6 HV9 O07 O1 O 0 1 N N N 5.976 12.801 1.849 6.302 -1.473 0.807 O07 HV9 7 HV9 N08 N1 N 0 1 N N N 8.060 12.489 0.518 3.847 -1.706 0.709 N08 HV9 8 HV9 C09 C6 C 0 1 N N N 9.099 12.957 -0.105 2.639 -1.516 0.142 C09 HV9 9 HV9 N10 N2 N 0 1 N N N 9.704 12.401 -1.086 1.528 -1.966 0.757 N10 HV9 10 HV9 C11 C7 C 0 1 N N N 10.760 12.981 -1.765 0.215 -1.760 0.141 C11 HV9 11 HV9 C12 C8 C 0 1 N N N 12.019 12.110 -1.688 -0.758 -2.831 0.641 C12 HV9 12 HV9 C13 C9 C 0 1 N N N 12.989 12.363 -2.731 -2.143 -2.575 0.041 C13 HV9 13 HV9 N14 N3 N 0 1 N N N 12.338 12.214 -4.084 -2.610 -1.240 0.437 N14 HV9 14 HV9 C15 C10 C 0 1 Y N N 13.214 12.146 -5.209 -3.912 -1.027 0.021 C15 HV9 15 HV9 N16 N4 N 0 1 Y N N 12.672 12.578 -6.384 -4.495 0.132 0.290 N16 HV9 16 HV9 C17 C11 C 0 1 Y N N 13.434 12.585 -7.464 -5.737 0.371 -0.099 C17 HV9 17 HV9 C18 C12 C 0 1 N N N 12.774 13.031 -8.706 -6.393 1.692 0.210 C18 HV9 18 HV9 F19 F1 F 0 1 N N N 13.492 12.751 -9.873 -5.461 2.545 0.812 F19 HV9 19 HV9 F20 F2 F 0 1 N N N 11.620 12.335 -8.891 -6.857 2.271 -0.976 F20 HV9 20 HV9 F21 F3 F 0 1 N N N 12.354 14.402 -8.753 -7.468 1.487 1.081 F21 HV9 21 HV9 C22 C13 C 0 1 Y N N 14.759 12.185 -7.487 -6.428 -0.609 -0.794 C22 HV9 22 HV9 C23 C14 C 0 1 Y N N 15.258 11.762 -6.262 -5.788 -1.810 -1.058 C23 HV9 23 HV9 N24 N5 N 0 1 Y N N 14.507 11.726 -5.128 -4.545 -1.984 -0.641 N24 HV9 24 HV9 C25 C15 C 0 1 N N N 11.318 13.363 -4.201 -1.716 -0.192 -0.072 C25 HV9 25 HV9 C26 C16 C 0 1 N N N 10.239 13.143 -3.240 -0.319 -0.377 0.524 C26 HV9 26 HV9 O27 O2 O 0 1 N N N 9.516 14.028 0.316 2.552 -0.940 -0.925 O27 HV9 27 HV9 O28 O3 O 0 1 N N N 7.565 14.598 1.917 5.129 -1.591 -1.397 O28 HV9 28 HV9 C29 C17 C 0 1 Y N N 8.214 11.120 3.288 5.633 1.352 0.952 C29 HV9 29 HV9 C30 C18 C 0 1 Y N N 8.821 10.482 4.356 5.554 2.731 0.921 C30 HV9 30 HV9 H1 H1 H 0 1 N N N 11.046 10.508 6.411 3.922 5.185 0.303 H1 HV9 31 HV9 H2 H2 H 0 1 N N N 9.793 11.183 7.507 5.698 5.296 0.357 H2 HV9 32 HV9 H3 H3 H 0 1 N N N 9.546 9.577 6.742 4.859 5.212 -1.211 H3 HV9 33 HV9 H4 H4 H 0 1 N N N 9.528 13.203 6.224 3.946 3.112 -2.020 H4 HV9 34 HV9 H5 H5 H 0 1 N N N 8.482 14.293 4.313 4.097 0.655 -1.969 H5 HV9 35 HV9 H6 H6 H 0 1 N N N 7.661 11.637 0.178 3.917 -2.166 1.560 H6 HV9 36 HV9 H7 H7 H 0 1 N N N 9.396 11.496 -1.378 1.597 -2.427 1.608 H7 HV9 37 HV9 H8 H8 H 0 1 N N N 10.990 13.979 -1.364 0.307 -1.829 -0.943 H8 HV9 38 HV9 H9 H9 H 0 1 N N N 11.712 11.056 -1.753 -0.406 -3.816 0.334 H9 HV9 39 HV9 H10 H10 H 0 1 N N N 12.503 12.292 -0.717 -0.819 -2.789 1.728 H10 HV9 40 HV9 H11 H11 H 0 1 N N N 13.816 11.643 -2.643 -2.084 -2.631 -1.046 H11 HV9 41 HV9 H12 H12 H 0 1 N N N 13.380 13.386 -2.625 -2.842 -3.327 0.407 H12 HV9 42 HV9 H13 H13 H 0 1 N N N 15.357 12.201 -8.386 -7.443 -0.441 -1.122 H13 HV9 43 HV9 H14 H14 H 0 1 N N N 16.290 11.447 -6.207 -6.299 -2.595 -1.597 H14 HV9 44 HV9 H15 H15 H 0 1 N N N 11.815 14.320 -3.985 -1.659 -0.260 -1.158 H15 HV9 45 HV9 H16 H16 H 0 1 N N N 10.905 13.387 -5.220 -2.105 0.786 0.211 H16 HV9 46 HV9 H17 H17 H 0 1 N N N 9.554 14.003 -3.278 -0.373 -0.296 1.610 H17 HV9 47 HV9 H18 H18 H 0 1 N N N 9.697 12.229 -3.524 0.348 0.391 0.134 H18 HV9 48 HV9 H19 H19 H 0 1 N N N 7.845 10.517 2.472 6.107 0.857 1.788 H19 HV9 49 HV9 H20 H20 H 0 1 N N N 8.921 9.407 4.350 5.961 3.315 1.733 H20 HV9 50 # 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 HV9 F19 C18 SING N N 1 HV9 F20 C18 SING N N 2 HV9 F21 C18 SING N N 3 HV9 C18 C17 SING N N 4 HV9 C22 C17 DOUB Y N 5 HV9 C22 C23 SING Y N 6 HV9 C17 N16 SING Y N 7 HV9 N16 C15 DOUB Y N 8 HV9 C23 N24 DOUB Y N 9 HV9 C15 N24 SING Y N 10 HV9 C15 N14 SING N N 11 HV9 C25 N14 SING N N 12 HV9 C25 C26 SING N N 13 HV9 N14 C13 SING N N 14 HV9 C26 C11 SING N N 15 HV9 C13 C12 SING N N 16 HV9 C11 C12 SING N N 17 HV9 C11 N10 SING N N 18 HV9 N10 C09 SING N N 19 HV9 C09 O27 DOUB N N 20 HV9 C09 N08 SING N N 21 HV9 N08 S06 SING N N 22 HV9 O07 S06 DOUB N N 23 HV9 S06 O28 DOUB N N 24 HV9 S06 C05 SING N N 25 HV9 C05 C29 DOUB Y N 26 HV9 C05 C04 SING Y N 27 HV9 C29 C30 SING Y N 28 HV9 C04 C03 DOUB Y N 29 HV9 C30 C02 DOUB Y N 30 HV9 C03 C02 SING Y N 31 HV9 C02 C01 SING N N 32 HV9 C01 H1 SING N N 33 HV9 C01 H2 SING N N 34 HV9 C01 H3 SING N N 35 HV9 C03 H4 SING N N 36 HV9 C04 H5 SING N N 37 HV9 N08 H6 SING N N 38 HV9 N10 H7 SING N N 39 HV9 C11 H8 SING N N 40 HV9 C12 H9 SING N N 41 HV9 C12 H10 SING N N 42 HV9 C13 H11 SING N N 43 HV9 C13 H12 SING N N 44 HV9 C22 H13 SING N N 45 HV9 C23 H14 SING N N 46 HV9 C25 H15 SING N N 47 HV9 C25 H16 SING N N 48 HV9 C26 H17 SING N N 49 HV9 C26 H18 SING N N 50 HV9 C29 H19 SING N N 51 HV9 C30 H20 SING N N 52 # 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 HV9 SMILES ACDLabs 12.01 "Cc1ccc(cc1)S(=O)(=O)NC(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3" HV9 InChI InChI 1.03 "InChI=1S/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27)" HV9 InChIKey InChI 1.03 YEGSVKBKIFWARL-UHFFFAOYSA-N HV9 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F" HV9 SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F" HV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F" HV9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F" # 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 HV9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide" HV9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-methylphenyl)sulfonyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HV9 "Create component" 2017-04-20 RCSB HV9 "Initial release" 2018-04-18 RCSB #