data_9XP # _chem_comp.id 9XP _chem_comp.name "1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-23 _chem_comp.pdbx_modified_date 2017-08-25 _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 316.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9XP _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 5W91 _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 9XP C4 C1 C 0 1 N N N 42.214 -15.638 94.265 -1.620 2.560 -0.319 C4 9XP 1 9XP C5 C2 C 0 1 N N N 43.299 -15.560 95.332 -0.261 3.226 -0.541 C5 9XP 2 9XP C6 C3 C 0 1 N N N 42.859 -15.998 92.931 -2.255 3.109 0.960 C6 9XP 3 9XP N1 N1 N 0 1 Y N N 39.867 -16.339 94.667 -0.215 0.440 -0.263 N1 9XP 4 9XP C7 C4 C 0 1 N N N 41.536 -14.275 94.151 -2.534 2.858 -1.510 C7 9XP 5 9XP C8 C5 C 0 1 Y N N 41.370 -18.019 94.847 -2.440 0.209 0.012 C8 9XP 6 9XP N2 N2 N 0 1 Y N N 41.203 -16.697 94.623 -1.440 1.112 -0.193 N2 9XP 7 9XP C9 C6 C 0 1 Y N N 42.358 -19.991 95.074 -4.487 -0.786 0.345 C9 9XP 8 9XP C10 C7 C 0 1 Y N N 40.052 -19.987 95.223 -2.652 -2.185 0.280 C10 9XP 9 9XP C11 C8 C 0 1 Y N N 40.086 -18.580 95.033 -1.834 -1.062 0.073 C11 9XP 10 9XP C12 C9 C 0 1 Y N N 37.774 -18.171 97.512 2.868 -2.353 -0.718 C12 9XP 11 9XP N3 N3 N 0 1 Y N N 42.535 -18.684 94.863 -3.762 0.294 0.153 N3 9XP 12 9XP C13 C10 C 0 1 Y N N 37.016 -18.418 98.644 4.199 -1.992 -0.785 C13 9XP 13 9XP C14 C11 C 0 1 Y N N 35.646 -18.226 98.630 4.605 -0.753 -0.324 C14 9XP 14 9XP N4 N4 N 0 1 Y N N 41.216 -20.670 95.236 -3.962 -1.996 0.409 N4 9XP 15 9XP CL CL1 CL 0 0 N N N 33.365 -17.337 97.504 4.194 1.683 0.784 CL 9XP 16 9XP C C12 C 0 1 Y N N 35.057 -17.742 97.482 3.679 0.128 0.206 C 9XP 17 9XP C2 C13 C 0 1 Y N N 37.156 -17.732 96.347 1.934 -1.469 -0.191 C2 9XP 18 9XP C1 C14 C 0 1 Y N N 35.783 -17.507 96.332 2.345 -0.228 0.277 C1 9XP 19 9XP N N5 N 0 1 N N N 37.870 -17.476 95.155 0.587 -1.832 -0.122 N 9XP 20 9XP C3 C15 C 0 1 Y N N 39.203 -17.437 94.913 -0.402 -0.846 -0.111 C3 9XP 21 9XP N5 N6 N 0 1 N N N 38.916 -20.677 95.356 -2.109 -3.453 0.348 N5 9XP 22 9XP H1 H1 H 0 1 N N N 42.845 -15.301 96.300 0.191 2.835 -1.452 H1 9XP 23 9XP H2 H2 H 0 1 N N N 43.804 -16.534 95.413 -0.394 4.303 -0.635 H2 9XP 24 9XP H3 H3 H 0 1 N N N 44.033 -14.789 95.053 0.390 3.013 0.308 H3 9XP 25 9XP H4 H4 H 0 1 N N N 43.348 -16.980 93.013 -1.604 2.896 1.808 H4 9XP 26 9XP H5 H5 H 0 1 N N N 42.086 -16.037 92.149 -2.389 4.187 0.866 H5 9XP 27 9XP H6 H6 H 0 1 N N N 43.608 -15.236 92.669 -3.224 2.635 1.117 H6 9XP 28 9XP H7 H7 H 0 1 N N N 41.071 -14.015 95.113 -3.503 2.384 -1.353 H7 9XP 29 9XP H8 H8 H 0 1 N N N 42.285 -13.514 93.889 -2.668 3.936 -1.604 H8 9XP 30 9XP H9 H9 H 0 1 N N N 40.764 -14.314 93.369 -2.082 2.467 -2.422 H9 9XP 31 9XP H10 H10 H 0 1 N N N 43.261 -20.581 95.120 -5.556 -0.679 0.456 H10 9XP 32 9XP H11 H11 H 0 1 N N N 38.844 -18.319 97.534 2.552 -3.321 -1.079 H11 9XP 33 9XP H12 H12 H 0 1 N N N 37.499 -18.764 99.546 4.923 -2.678 -1.199 H12 9XP 34 9XP H13 H13 H 0 1 N N N 35.050 -18.451 99.502 5.646 -0.473 -0.378 H13 9XP 35 9XP H14 H14 H 0 1 N N N 35.294 -17.155 95.436 1.622 0.462 0.687 H14 9XP 36 9XP H15 H15 H 0 1 N N N 37.296 -17.293 94.357 0.339 -2.769 -0.083 H15 9XP 37 9XP H16 H16 H 0 1 N N N 39.126 -21.650 95.450 -2.685 -4.220 0.493 H16 9XP 38 9XP H17 H17 H 0 1 N N N 38.428 -20.361 96.170 -1.152 -3.576 0.252 H17 9XP 39 # 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 9XP C6 C4 SING N N 1 9XP C7 C4 SING N N 2 9XP C4 N2 SING N N 3 9XP C4 C5 SING N N 4 9XP N2 N1 SING Y N 5 9XP N2 C8 SING Y N 6 9XP N1 C3 DOUB Y N 7 9XP C8 N3 DOUB Y N 8 9XP C8 C11 SING Y N 9 9XP N3 C9 SING Y N 10 9XP C3 C11 SING Y N 11 9XP C3 N SING N N 12 9XP C11 C10 DOUB Y N 13 9XP C9 N4 DOUB Y N 14 9XP N C2 SING N N 15 9XP C10 N4 SING Y N 16 9XP C10 N5 SING N N 17 9XP C1 C2 DOUB Y N 18 9XP C1 C SING Y N 19 9XP C2 C12 SING Y N 20 9XP C CL SING N N 21 9XP C C14 DOUB Y N 22 9XP C12 C13 DOUB Y N 23 9XP C14 C13 SING Y N 24 9XP C5 H1 SING N N 25 9XP C5 H2 SING N N 26 9XP C5 H3 SING N N 27 9XP C6 H4 SING N N 28 9XP C6 H5 SING N N 29 9XP C6 H6 SING N N 30 9XP C7 H7 SING N N 31 9XP C7 H8 SING N N 32 9XP C7 H9 SING N N 33 9XP C9 H10 SING N N 34 9XP C12 H11 SING N N 35 9XP C13 H12 SING N N 36 9XP C14 H13 SING N N 37 9XP C1 H14 SING N N 38 9XP N H15 SING N N 39 9XP N5 H16 SING N N 40 9XP N5 H17 SING N N 41 # 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 9XP SMILES ACDLabs 12.01 "C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C)C" 9XP InChI InChI 1.03 "InChI=1S/C15H17ClN6/c1-15(2,3)22-14-11(12(17)18-8-19-14)13(21-22)20-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H,20,21)(H2,17,18,19)" 9XP InChIKey InChI 1.03 GOBSWYSUEYZTQX-UHFFFAOYSA-N 9XP SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13" 9XP SMILES CACTVS 3.385 "CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13" 9XP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)Cl" 9XP SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)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 9XP "SYSTEMATIC NAME" ACDLabs 12.01 "1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine" 9XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-~{tert}-butyl-~{N}3-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidine-3,4-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 9XP "Create component" 2017-06-23 RCSB 9XP "Initial release" 2017-08-30 RCSB #