data_D07 # _chem_comp.id D07 _chem_comp.name "6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-10 _chem_comp.pdbx_modified_date 2017-11-17 _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 197.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D07 _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 6B98 _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 D07 C2 C1 C 0 1 N N N 31.518 -6.317 8.816 3.219 1.839 0.006 C2 D07 1 D07 C3 C2 C 0 1 Y N N 30.475 -4.636 11.768 2.035 -1.581 -0.004 C3 D07 2 D07 N4 N1 N 0 1 N N N 31.899 -4.938 14.697 -0.899 -2.624 0.001 N4 D07 3 D07 C5 C3 C 0 1 Y N N 32.241 -5.521 13.536 -0.551 -1.287 -0.001 C5 D07 4 D07 CL CL1 CL 0 0 N N N 35.011 -8.083 12.520 -2.430 2.123 -0.000 CL D07 5 D07 C4 C4 C 0 1 Y N N 33.669 -6.981 12.485 -1.158 0.941 -0.001 C4 D07 6 D07 N2 N2 N 0 1 Y N N 33.109 -6.893 11.267 0.091 1.356 -0.002 N2 D07 7 D07 C1 C5 C 0 1 Y N N 32.061 -6.046 11.246 1.097 0.483 -0.004 C1 D07 8 D07 N3 N3 N 0 1 Y N N 33.320 -6.349 13.636 -1.483 -0.341 -0.000 N3 D07 9 D07 C6 C6 C 0 1 N N N 30.806 -3.977 14.894 -2.311 -3.013 0.004 C6 D07 10 D07 C C7 C 0 1 Y N N 31.540 -5.332 12.328 0.802 -0.894 -0.002 C D07 11 D07 N1 N4 N 0 1 Y N N 30.354 -4.917 10.456 2.997 -0.703 -0.001 N1 D07 12 D07 N N5 N 0 1 Y N N 31.323 -5.773 10.150 2.456 0.589 0.002 N D07 13 D07 H1 H1 H 0 1 N N N 30.753 -5.910 8.138 3.409 2.152 -1.021 H1 D07 14 D07 H2 H2 H 0 1 N N N 32.517 -6.040 8.450 2.649 2.612 0.521 H2 D07 15 D07 H3 H3 H 0 1 N N N 31.431 -7.413 8.851 4.168 1.684 0.520 H3 D07 16 D07 H4 H4 H 0 1 N N N 29.831 -3.961 12.312 2.160 -2.654 -0.003 H4 D07 17 D07 H5 H5 H 0 1 N N N 31.698 -5.694 15.320 -0.208 -3.305 0.001 H5 D07 18 D07 H6 H6 H 0 1 N N N 30.769 -3.675 15.951 -2.796 -2.613 0.894 H6 D07 19 D07 H7 H7 H 0 1 N N N 30.979 -3.091 14.265 -2.799 -2.615 -0.886 H7 D07 20 D07 H8 H8 H 0 1 N N N 29.851 -4.445 14.613 -2.389 -4.100 0.005 H8 D07 21 # 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 D07 C2 N SING N N 1 D07 N N1 SING Y N 2 D07 N C1 SING Y N 3 D07 N1 C3 DOUB Y N 4 D07 C1 N2 DOUB Y N 5 D07 C1 C SING Y N 6 D07 N2 C4 SING Y N 7 D07 C3 C SING Y N 8 D07 C C5 DOUB Y N 9 D07 C4 CL SING N N 10 D07 C4 N3 DOUB Y N 11 D07 C5 N3 SING Y N 12 D07 C5 N4 SING N N 13 D07 N4 C6 SING N N 14 D07 C2 H1 SING N N 15 D07 C2 H2 SING N N 16 D07 C2 H3 SING N N 17 D07 C3 H4 SING N N 18 D07 N4 H5 SING N N 19 D07 C6 H6 SING N N 20 D07 C6 H7 SING N N 21 D07 C6 H8 SING N N 22 # 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 D07 SMILES ACDLabs 12.01 "Cn1c2nc(Cl)nc(NC)c2cn1" D07 InChI InChI 1.03 "InChI=1S/C7H8ClN5/c1-9-5-4-3-10-13(2)6(4)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)" D07 InChIKey InChI 1.03 KTBJQNWGZYGMEI-UHFFFAOYSA-N D07 SMILES_CANONICAL CACTVS 3.385 "CNc1nc(Cl)nc2n(C)ncc12" D07 SMILES CACTVS 3.385 "CNc1nc(Cl)nc2n(C)ncc12" D07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1c2cnn(c2nc(n1)Cl)C" D07 SMILES "OpenEye OEToolkits" 2.0.6 "CNc1c2cnn(c2nc(n1)Cl)C" # 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 D07 "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" D07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-~{N},1-dimethyl-pyrazolo[3,4-d]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D07 "Create component" 2017-10-10 RCSB D07 "Initial release" 2017-11-22 RCSB #