data_4T6 # _chem_comp.id 4T6 _chem_comp.name "N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-06-26 _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 380.834 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4T6 _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 4ZY6 _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 4T6 C4 C1 C 0 1 Y N N 10.235 -10.292 -14.853 -4.233 -0.679 0.309 C4 4T6 1 4T6 C5 C2 C 0 1 Y N N 10.209 -11.635 -15.274 -3.233 0.271 0.476 C5 4T6 2 4T6 C6 C3 C 0 1 Y N N 11.152 -12.062 -16.178 -2.787 0.991 -0.613 C6 4T6 3 4T6 C7 C4 C 0 1 N N N 11.133 -13.515 -16.599 -1.702 2.022 -0.434 C7 4T6 4 4T6 C13 C5 C 0 1 Y N N 10.899 -12.859 -20.724 3.051 2.173 -0.029 C13 4T6 5 4T6 C17 C6 C 0 1 Y N N 8.162 -12.112 -19.288 3.227 -0.741 -0.143 C17 4T6 6 4T6 C22 C7 C 0 1 N N N 5.878 -11.711 -18.050 2.858 -3.263 -0.201 C22 4T6 7 4T6 C24 C8 C 0 1 N N N 6.133 -10.675 -16.949 3.283 -4.471 0.635 C24 4T6 8 4T6 C1 C9 C 0 1 Y N N 12.077 -11.154 -16.706 -3.330 0.773 -1.871 C1 4T6 9 4T6 C2 C10 C 0 1 Y N N 12.087 -9.813 -16.338 -4.314 -0.157 -2.054 C2 4T6 10 4T6 C3 C11 C 0 1 Y N N 11.179 -9.383 -15.388 -4.787 -0.894 -0.964 C3 4T6 11 4T6 N8 N1 N 0 1 N N N 12.217 -13.836 -17.537 -0.398 1.356 -0.384 N8 4T6 12 4T6 C9 C12 C 0 1 Y N N 12.103 -13.638 -18.906 0.756 2.103 -0.225 C9 4T6 13 4T6 N10 N2 N 0 1 Y N N 13.095 -14.051 -19.693 0.662 3.420 -0.118 N10 4T6 14 4T6 C11 C13 C 0 1 Y N N 13.039 -13.907 -21.018 1.744 4.170 0.036 C11 4T6 15 4T6 C12 C14 C 0 1 Y N N 11.932 -13.289 -21.578 2.984 3.564 0.085 C12 4T6 16 4T6 N14 N3 N 0 1 Y N N 11.036 -13.022 -19.409 1.925 1.484 -0.181 N14 4T6 17 4T6 N15 N4 N 0 1 N N N 9.796 -12.231 -21.279 4.275 1.523 0.010 N15 4T6 18 4T6 C16 C15 C 0 1 Y N N 8.557 -12.043 -20.656 4.324 0.123 0.009 C16 4T6 19 4T6 C18 C16 C 0 1 Y N N 6.835 -11.786 -19.225 3.689 -2.011 -0.087 C18 4T6 20 4T6 N19 N5 N 0 1 Y N N 6.437 -11.541 -20.488 5.026 -1.958 0.087 N19 4T6 21 4T6 N21 N6 N 0 1 Y N N 7.519 -11.699 -21.355 5.403 -0.610 0.150 N21 4T6 22 4T6 C23 C17 C 0 1 N N N 6.313 -12.168 -16.651 3.496 -4.476 -0.880 C23 4T6 23 4T6 CL1 CL1 CL 0 0 N N N 9.071 -12.774 -14.589 -2.549 0.550 2.047 CL25 4T6 24 4T6 N26 N7 N 0 1 Y N N 9.506 -9.599 -13.947 -4.888 -1.546 1.161 N26 4T6 25 4T6 C27 C18 C 0 1 Y N N 9.954 -8.377 -13.877 -5.785 -2.246 0.414 C27 4T6 26 4T6 N28 N8 N 0 1 Y N N 10.958 -8.174 -14.771 -5.730 -1.861 -0.827 N28 4T6 27 4T6 H1 H1 H 0 1 N N N 10.170 -13.731 -17.084 -1.722 2.719 -1.272 H1 4T6 28 4T6 H2 H2 H 0 1 N N N 11.242 -14.145 -15.704 -1.867 2.566 0.496 H2 4T6 29 4T6 H3 H3 H 0 1 N N N 8.795 -12.374 -18.453 2.198 -0.444 -0.276 H3 4T6 30 4T6 H4 H4 H 0 1 N N N 4.819 -11.887 -18.291 1.790 -3.106 -0.351 H4 4T6 31 4T6 H5 H5 H 0 1 N N N 7.012 -10.016 -17.007 4.165 -4.361 1.267 H5 4T6 32 4T6 H6 H6 H 0 1 N N N 5.290 -10.124 -16.507 2.495 -5.110 1.035 H6 4T6 33 4T6 H7 H7 H 0 1 N N N 12.806 -11.506 -17.421 -2.967 1.340 -2.715 H7 4T6 34 4T6 H8 H8 H 0 1 N N N 12.788 -9.123 -16.784 -4.729 -0.318 -3.037 H8 4T6 35 4T6 H9 H9 H 0 1 N N N 12.413 -14.809 -17.413 -0.344 0.390 -0.463 H9 4T6 36 4T6 H10 H10 H 0 1 N N N 13.843 -14.266 -21.644 1.657 5.243 0.122 H10 4T6 37 4T6 H11 H11 H 0 1 N N N 11.864 -13.141 -22.646 3.881 4.152 0.211 H11 4T6 38 4T6 H12 H12 H 0 1 N N N 9.894 -11.880 -22.210 5.097 2.037 0.038 H12 4T6 39 4T6 H13 H13 H 0 1 N N N 5.510 -11.285 -20.762 5.622 -2.720 0.162 H13 4T6 40 4T6 H14 H14 H 0 1 N N N 5.599 -12.688 -15.995 2.849 -5.117 -1.477 H14 4T6 41 4T6 H15 H15 H 0 1 N N N 7.321 -12.580 -16.496 4.518 -4.368 -1.245 H15 4T6 42 4T6 H16 H16 H 0 1 N N N 8.743 -9.967 -13.415 -4.737 -1.639 2.114 H16 4T6 43 4T6 H17 H17 H 0 1 N N N 9.578 -7.625 -13.199 -6.451 -3.004 0.798 H17 4T6 44 # 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 4T6 C12 C11 DOUB Y N 1 4T6 C12 C13 SING Y N 2 4T6 N21 C16 DOUB Y N 3 4T6 N21 N19 SING Y N 4 4T6 N15 C13 SING N N 5 4T6 N15 C16 SING N N 6 4T6 C11 N10 SING Y N 7 4T6 C13 N14 DOUB Y N 8 4T6 C16 C17 SING Y N 9 4T6 N19 C18 SING Y N 10 4T6 N10 C9 DOUB Y N 11 4T6 N14 C9 SING Y N 12 4T6 C17 C18 DOUB Y N 13 4T6 C18 C22 SING N N 14 4T6 C9 N8 SING N N 15 4T6 C22 C24 SING N N 16 4T6 C22 C23 SING N N 17 4T6 N8 C7 SING N N 18 4T6 C24 C23 SING N N 19 4T6 C1 C2 DOUB Y N 20 4T6 C1 C6 SING Y N 21 4T6 C7 C6 SING N N 22 4T6 C2 C3 SING Y N 23 4T6 C6 C5 DOUB Y N 24 4T6 C3 C4 DOUB Y N 25 4T6 C3 N28 SING Y N 26 4T6 C5 C4 SING Y N 27 4T6 C5 CL1 SING N N 28 4T6 C4 N26 SING Y N 29 4T6 N28 C27 DOUB Y N 30 4T6 N26 C27 SING Y N 31 4T6 C7 H1 SING N N 32 4T6 C7 H2 SING N N 33 4T6 C17 H3 SING N N 34 4T6 C22 H4 SING N N 35 4T6 C24 H5 SING N N 36 4T6 C24 H6 SING N N 37 4T6 C1 H7 SING N N 38 4T6 C2 H8 SING N N 39 4T6 N8 H9 SING N N 40 4T6 C11 H10 SING N N 41 4T6 C12 H11 SING N N 42 4T6 N15 H12 SING N N 43 4T6 N19 H13 SING N N 44 4T6 C23 H14 SING N N 45 4T6 C23 H15 SING N N 46 4T6 N26 H16 SING N N 47 4T6 C27 H17 SING N N 48 # 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 4T6 SMILES ACDLabs 12.01 "c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5" 4T6 InChI InChI 1.03 "InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)" 4T6 InChIKey InChI 1.03 DYLHVDVCWIEYSA-UHFFFAOYSA-N 4T6 SMILES_CANONICAL CACTVS 3.385 "Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15" 4T6 SMILES CACTVS 3.385 "Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15" 4T6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2" 4T6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2" # 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 4T6 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine" 4T6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N2-[(4-chloranyl-3H-benzimidazol-5-yl)methyl]-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4T6 "Create component" 2015-05-21 RCSB 4T6 "Initial release" 2015-07-01 RCSB #