data_CV4 # _chem_comp.id CV4 _chem_comp.name "N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F3 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-03 _chem_comp.pdbx_modified_date 2018-03-29 _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 423.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV4 _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 6B5J _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 CV4 C10 C1 C 0 1 Y N N 53.759 48.471 -7.894 -3.148 -0.082 0.548 C10 CV4 1 CV4 C13 C2 C 0 1 Y N N 54.625 45.496 -5.851 0.303 -1.365 0.372 C13 CV4 2 CV4 C17 C3 C 0 1 Y N N 54.303 42.513 -6.103 5.006 -1.712 0.735 C17 CV4 3 CV4 C20 C4 C 0 1 Y N N 54.628 40.253 -4.573 5.470 0.527 -0.827 C20 CV4 4 CV4 C21 C5 C 0 1 Y N N 55.079 41.468 -4.113 4.201 -0.015 -0.765 C21 CV4 5 CV4 C22 C6 C 0 1 N N N 53.549 38.783 -6.250 7.890 0.541 -0.189 C22 CV4 6 CV4 C01 C7 C 0 1 N N N 57.543 51.417 -8.811 -8.328 0.047 1.490 C01 CV4 7 CV4 N02 N1 N 0 1 N N N 56.832 51.528 -7.531 -7.851 -0.827 0.416 N02 CV4 8 CV4 S03 S1 S 0 1 N N N 55.254 52.184 -7.590 -6.932 -0.203 -0.812 S03 CV4 9 CV4 O04 O1 O 0 1 N N N 55.167 53.187 -8.641 -6.603 -1.294 -1.662 O04 CV4 10 CV4 O05 O2 O 0 1 N N N 54.856 52.409 -6.212 -7.608 0.961 -1.268 O05 CV4 11 CV4 C06 C8 C 0 1 Y N N 54.315 50.782 -8.106 -5.416 0.347 -0.102 C06 CV4 12 CV4 C07 C9 C 0 1 Y N N 53.403 50.949 -9.124 -5.304 1.644 0.366 C07 CV4 13 CV4 C08 C10 C 0 1 Y N N 52.657 49.865 -9.534 -4.120 2.076 0.936 C08 CV4 14 CV4 C09 C11 C 0 1 Y N N 52.843 48.642 -8.922 -3.040 1.219 1.023 C09 CV4 15 CV4 N11 N2 N 0 1 N N N 53.876 47.172 -7.332 -2.059 -0.953 0.640 N11 CV4 16 CV4 C12 C12 C 0 1 Y N N 54.709 46.800 -6.274 -0.774 -0.484 0.413 C12 CV4 17 CV4 C14 C13 C 0 1 Y N N 55.440 45.109 -4.804 1.572 -0.844 0.141 C14 CV4 18 CV4 N15 N3 N 0 1 N N N 55.428 43.799 -4.295 2.679 -1.680 0.095 N15 CV4 19 CV4 C16 C14 C 0 1 Y N N 54.925 42.610 -4.868 3.964 -1.135 0.022 C16 CV4 20 CV4 C18 C15 C 0 1 Y N N 53.846 41.298 -6.571 6.274 -1.169 0.664 C18 CV4 21 CV4 C19 C16 C 0 1 Y N N 54.009 40.152 -5.804 6.506 -0.050 -0.115 C19 CV4 22 CV4 F23 F1 F 0 1 N N N 52.671 38.197 -5.368 8.594 -0.052 -1.242 F23 CV4 23 CV4 F24 F2 F 0 1 N N N 53.018 38.724 -7.517 7.797 1.919 -0.407 F24 CV4 24 CV4 F25 F3 F 0 1 N N N 54.598 37.917 -6.317 8.563 0.303 1.014 F25 CV4 25 CV4 N26 N4 N 0 1 Y N N 56.285 45.962 -4.204 1.710 0.469 -0.036 N26 CV4 26 CV4 C27 C17 C 0 1 Y N N 56.296 47.207 -4.694 0.664 1.270 0.006 C27 CV4 27 CV4 N28 N5 N 0 1 Y N N 55.548 47.674 -5.701 -0.552 0.817 0.231 N28 CV4 28 CV4 C29 C18 C 0 1 Y N N 54.505 49.568 -7.483 -4.343 -0.516 -0.013 C29 CV4 29 CV4 H1 H1 H 0 1 N N N 53.947 44.798 -6.320 0.157 -2.425 0.519 H1 CV4 30 CV4 H2 H2 H 0 1 N N N 54.174 43.399 -6.706 4.825 -2.583 1.348 H2 CV4 31 CV4 H3 H3 H 0 1 N N N 54.759 39.369 -3.966 5.656 1.398 -1.438 H3 CV4 32 CV4 H4 H4 H 0 1 N N N 55.560 41.528 -3.148 3.395 0.432 -1.326 H4 CV4 33 CV4 H5 H5 H 0 1 N N N 58.540 50.984 -8.641 -8.912 -0.538 2.201 H5 CV4 34 CV4 H6 H6 H 0 1 N N N 56.973 50.768 -9.492 -7.476 0.494 2.000 H6 CV4 35 CV4 H7 H7 H 0 1 N N N 57.649 52.416 -9.259 -8.953 0.834 1.067 H7 CV4 36 CV4 H8 H8 H 0 1 N N N 56.765 50.610 -7.140 -8.073 -1.771 0.424 H8 CV4 37 CV4 H9 H9 H 0 1 N N N 53.274 51.913 -9.593 -6.145 2.318 0.295 H9 CV4 38 CV4 H10 H10 H 0 1 N N N 51.933 49.972 -10.328 -4.035 3.089 1.300 H10 CV4 39 CV4 H11 H11 H 0 1 N N N 52.260 47.795 -9.252 -2.113 1.560 1.460 H11 CV4 40 CV4 H12 H12 H 0 1 N N N 53.307 46.454 -7.732 -2.202 -1.887 0.863 H12 CV4 41 CV4 H13 H13 H 0 1 N N N 55.838 43.692 -3.389 2.560 -2.642 0.114 H13 CV4 42 CV4 H14 H14 H 0 1 N N N 53.361 41.238 -7.534 7.085 -1.618 1.219 H14 CV4 43 CV4 H15 H15 H 0 1 N N N 56.977 47.905 -4.230 0.810 2.330 -0.142 H15 CV4 44 CV4 H16 H16 H 0 1 N N N 55.226 49.471 -6.684 -4.431 -1.528 -0.379 H16 CV4 45 # 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 CV4 C08 C07 DOUB Y N 1 CV4 C08 C09 SING Y N 2 CV4 C07 C06 SING Y N 3 CV4 C09 C10 DOUB Y N 4 CV4 C01 N02 SING N N 5 CV4 O04 S03 DOUB N N 6 CV4 C06 S03 SING N N 7 CV4 C06 C29 DOUB Y N 8 CV4 C10 C29 SING Y N 9 CV4 C10 N11 SING N N 10 CV4 S03 N02 SING N N 11 CV4 S03 O05 DOUB N N 12 CV4 F24 C22 SING N N 13 CV4 N11 C12 SING N N 14 CV4 C18 C17 DOUB Y N 15 CV4 C18 C19 SING Y N 16 CV4 F25 C22 SING N N 17 CV4 C12 C13 DOUB Y N 18 CV4 C12 N28 SING Y N 19 CV4 C22 C19 SING N N 20 CV4 C22 F23 SING N N 21 CV4 C17 C16 SING Y N 22 CV4 C13 C14 SING Y N 23 CV4 C19 C20 DOUB Y N 24 CV4 N28 C27 DOUB Y N 25 CV4 C16 N15 SING N N 26 CV4 C16 C21 DOUB Y N 27 CV4 C14 N15 SING N N 28 CV4 C14 N26 DOUB Y N 29 CV4 C27 N26 SING Y N 30 CV4 C20 C21 SING Y N 31 CV4 C13 H1 SING N N 32 CV4 C17 H2 SING N N 33 CV4 C20 H3 SING N N 34 CV4 C21 H4 SING N N 35 CV4 C01 H5 SING N N 36 CV4 C01 H6 SING N N 37 CV4 C01 H7 SING N N 38 CV4 N02 H8 SING N N 39 CV4 C07 H9 SING N N 40 CV4 C08 H10 SING N N 41 CV4 C09 H11 SING N N 42 CV4 N11 H12 SING N N 43 CV4 N15 H13 SING N N 44 CV4 C18 H14 SING N N 45 CV4 C27 H15 SING N N 46 CV4 C29 H16 SING N N 47 # 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 CV4 SMILES ACDLabs 12.01 "c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3" CV4 InChI InChI 1.03 "InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)" CV4 InChIKey InChI 1.03 UNIMPGVNGHKXEY-UHFFFAOYSA-N CV4 SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1" CV4 SMILES CACTVS 3.385 "CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1" CV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F" CV4 SMILES "OpenEye OEToolkits" 2.0.6 "CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)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 CV4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide" CV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]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 CV4 "Create component" 2017-10-03 RCSB CV4 "Initial release" 2018-04-04 RCSB #