data_3N7 # _chem_comp.id 3N7 _chem_comp.name "N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 346.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3N7 _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 3N7S _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 3N7 C1 C1 C 0 1 N N N 43.071 4.843 93.421 1.332 4.510 -0.482 C1 3N7 1 3N7 C2 C2 C 0 1 Y N N 43.032 3.398 93.740 0.585 3.223 -0.245 C2 3N7 2 3N7 C3 C3 C 0 1 Y N N 43.237 2.964 94.998 1.275 2.045 -0.029 C3 3N7 3 3N7 C4 C4 C 0 1 Y N N 43.201 1.510 95.427 0.543 0.875 0.187 C4 3N7 4 3N7 N5 N5 N 0 1 N N N 43.371 0.924 96.784 1.193 -0.329 0.408 N5 3N7 5 3N7 C6 C6 C 0 1 Y N N 42.818 1.910 97.646 2.582 -0.415 0.251 C6 3N7 6 3N7 C7 C7 C 0 1 Y N N 41.563 2.534 97.393 3.357 -1.578 0.383 C7 3N7 7 3N7 C8 C8 C 0 1 Y N N 41.223 3.435 98.245 4.648 -1.245 0.157 C8 3N7 8 3N7 N9 N9 N 0 1 Y N N 42.267 3.408 99.146 4.693 0.077 -0.109 N9 3N7 9 3N7 N10 N10 N 0 1 Y N N 43.295 2.463 98.805 3.386 0.577 -0.050 N10 3N7 10 3N7 C12 C12 C 0 1 N N N 39.871 4.145 97.955 5.826 -2.184 0.194 C12 3N7 11 3N7 C13 C13 C 0 1 N N N 39.229 5.505 98.310 6.964 -1.930 -0.797 C13 3N7 12 3N7 C14 C14 C 0 1 N N N 40.339 5.453 97.282 7.161 -1.623 0.689 C14 3N7 13 3N7 N15 N15 N 0 1 Y N N 42.971 0.697 94.439 -0.785 0.934 0.177 N15 3N7 14 3N7 C16 C16 C 0 1 Y N N 42.782 1.116 93.155 -1.408 2.083 -0.034 C16 3N7 15 3N7 N17 N17 N 0 1 N N N 42.512 0.239 92.098 -2.793 2.110 -0.037 N17 3N7 16 3N7 C18 C18 C 0 1 Y N N 42.429 -1.207 92.191 -3.516 0.915 0.059 C18 3N7 17 3N7 C19 C19 C 0 1 Y N N 42.660 -1.971 93.383 -4.711 0.882 0.780 C19 3N7 18 3N7 C20 C20 C 0 1 Y N N 42.620 -3.336 93.448 -5.431 -0.273 0.885 C20 3N7 19 3N7 C21 C21 C 0 1 Y N N 42.317 -3.985 92.294 -4.978 -1.437 0.270 C21 3N7 20 3N7 N22 N22 N 0 1 Y N N 42.193 -5.267 92.063 -5.462 -2.719 0.194 N22 3N7 21 3N7 N24 N24 N 0 1 Y N N 41.887 -5.310 90.756 -4.583 -3.494 -0.569 N24 3N7 22 3N7 C25 C25 C 0 1 Y N N 41.823 -4.173 90.202 -3.580 -2.768 -0.972 C25 3N7 23 3N7 C26 C26 C 0 1 Y N N 42.084 -3.287 91.109 -3.774 -1.415 -0.461 C26 3N7 24 3N7 C27 C27 C 0 1 Y N N 42.143 -1.972 91.057 -3.048 -0.223 -0.566 C27 3N7 25 3N7 N28 N28 N 0 1 Y N N 42.829 2.420 92.835 -0.739 3.210 -0.235 N28 3N7 26 3N7 H1 H1 H 0 1 N N N 42.910 4.985 92.342 1.511 4.635 -1.550 H1 3N7 27 3N7 H1A H1A H 0 1 N N N 42.280 5.364 93.981 0.740 5.347 -0.113 H1A 3N7 28 3N7 H1B H1B H 0 1 N N N 44.052 5.254 93.702 2.286 4.479 0.045 H1B 3N7 29 3N7 H3 H3 H 0 1 N N N 43.442 3.705 95.756 2.354 2.030 -0.027 H3 3N7 30 3N7 HN5 HN5 H 0 1 N N N 43.778 0.045 97.031 0.685 -1.113 0.671 HN5 3N7 31 3N7 H7 H7 H 0 1 N N N 40.943 2.270 96.549 2.987 -2.564 0.624 H7 3N7 32 3N7 H12 H12 H 0 1 N N N 39.308 3.200 97.970 5.594 -3.220 0.439 H12 3N7 33 3N7 H13 H13 H 0 1 N N N 38.188 5.849 98.222 7.480 -2.799 -1.204 H13 3N7 34 3N7 H13A H13A H 0 0 N N N 39.168 6.038 99.270 6.859 -1.084 -1.476 H13A 3N7 35 3N7 H14 H14 H 0 1 N N N 41.327 5.937 97.272 7.187 -0.575 0.987 H14 3N7 36 3N7 H14A H14A H 0 0 N N N 40.346 5.748 96.222 7.807 -2.290 1.260 H14A 3N7 37 3N7 HN17 HN17 H 0 0 N N N 42.363 0.646 91.197 -3.261 2.957 -0.105 HN17 3N7 38 3N7 H19 H19 H 0 1 N N N 42.881 -1.431 94.292 -5.069 1.781 1.260 H19 3N7 39 3N7 H20 H20 H 0 1 N N N 42.818 -3.869 94.366 -6.353 -0.283 1.447 H20 3N7 40 3N7 H25 H25 H 0 1 N N N 41.593 -3.979 89.165 -2.751 -3.107 -1.577 H25 3N7 41 3N7 H27 H27 H 0 1 N N N 41.966 -1.473 90.116 -2.126 -0.196 -1.128 H27 3N7 42 3N7 HN9 HN9 H 0 1 N N N 42.305 3.990 99.958 5.491 0.591 -0.310 HN9 3N7 43 3N7 HN22 HN22 H 0 0 N N N 42.300 -6.028 92.703 -6.281 -3.036 0.605 HN22 3N7 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 3N7 C1 C2 SING N N 1 3N7 C1 H1 SING N N 2 3N7 C1 H1A SING N N 3 3N7 C1 H1B SING N N 4 3N7 N28 C2 DOUB Y N 5 3N7 C2 C3 SING Y N 6 3N7 C3 C4 DOUB Y N 7 3N7 C3 H3 SING N N 8 3N7 N15 C4 SING Y N 9 3N7 C4 N5 SING N N 10 3N7 N5 C6 SING N N 11 3N7 N5 HN5 SING N N 12 3N7 C7 C6 SING Y N 13 3N7 C6 N10 DOUB Y N 14 3N7 C7 C8 DOUB Y N 15 3N7 C7 H7 SING N N 16 3N7 C12 C8 SING N N 17 3N7 C8 N9 SING Y N 18 3N7 N10 N9 SING Y N 19 3N7 C14 C12 SING N N 20 3N7 C12 C13 SING N N 21 3N7 C12 H12 SING N N 22 3N7 C14 C13 SING N N 23 3N7 C13 H13 SING N N 24 3N7 C13 H13A SING N N 25 3N7 C14 H14 SING N N 26 3N7 C14 H14A SING N N 27 3N7 C16 N15 DOUB Y N 28 3N7 N17 C16 SING N N 29 3N7 N28 C16 SING Y N 30 3N7 N17 C18 SING N N 31 3N7 N17 HN17 SING N N 32 3N7 C27 C18 DOUB Y N 33 3N7 C18 C19 SING Y N 34 3N7 C19 C20 DOUB Y N 35 3N7 C19 H19 SING N N 36 3N7 C21 C20 SING Y N 37 3N7 C20 H20 SING N N 38 3N7 C26 C21 DOUB Y N 39 3N7 N22 C21 SING Y N 40 3N7 N24 N22 SING Y N 41 3N7 C25 N24 DOUB Y N 42 3N7 C25 C26 SING Y N 43 3N7 C25 H25 SING N N 44 3N7 C27 C26 SING Y N 45 3N7 C27 H27 SING N N 46 3N7 N9 HN9 SING N N 47 3N7 N22 HN22 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 3N7 SMILES ACDLabs 12.01 "n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc5cc4cnnc4cc5" 3N7 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1" 3N7 SMILES CACTVS 3.370 "Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1" 3N7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(n1)Nc2ccc3c(c2)cn[nH]3)Nc4cc([nH]n4)C5CC5" 3N7 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc(n1)Nc2ccc3c(c2)cn[nH]3)Nc4cc([nH]n4)C5CC5" 3N7 InChI InChI 1.03 "InChI=1S/C18H18N8/c1-10-6-16(22-17-8-15(25-26-17)11-2-3-11)23-18(20-10)21-13-4-5-14-12(7-13)9-19-24-14/h4-9,11H,2-3H2,1H3,(H,19,24)(H3,20,21,22,23,25,26)" 3N7 InChIKey InChI 1.03 IUWCYHHHQACRIT-UHFFFAOYSA-N # 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 3N7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-(1H-indazol-5-yl)-6-methylpyrimidine-2,4-diamine" 3N7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-(1H-indazol-5-yl)-6-methyl-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 3N7 "Create component" 2010-06-07 RCSB 3N7 "Modify aromatic_flag" 2011-06-04 RCSB 3N7 "Modify descriptor" 2011-06-04 RCSB #