data_K1G # _chem_comp.id K1G _chem_comp.name "N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 205.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1G _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 5QJM _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 K1G N1 N1 N 0 1 Y N N -17.303 -15.191 -6.906 0.669 -1.489 0.174 N1 K1G 1 K1G N3 N2 N 0 1 Y N N -16.444 -12.946 -3.607 -2.923 0.364 -0.016 N3 K1G 2 K1G C4 C1 C 0 1 Y N N -18.112 -15.272 -5.762 0.574 -0.165 0.203 C4 K1G 3 K1G C5 C2 C 0 1 Y N N -16.207 -14.350 -6.902 -0.406 -2.251 0.081 C5 K1G 4 K1G C6 C3 C 0 1 Y N N -16.587 -13.643 -4.781 -1.822 -0.438 0.036 C6 K1G 5 K1G C7 C4 C 0 1 N N N -15.399 -11.953 -3.343 -4.312 -0.090 -0.120 C7 K1G 6 K1G C8 C5 C 0 1 Y N N -18.213 -14.168 -3.269 -1.198 1.739 0.136 C8 K1G 7 K1G N N3 N 0 1 N N N -19.306 -16.138 -5.795 1.704 0.624 0.299 N K1G 8 K1G C C6 C 0 1 N N N -20.003 -18.473 -6.702 3.154 -0.859 -1.004 C K1G 9 K1G C1 C7 C 0 1 N N N -19.582 -17.011 -7.046 2.918 -0.201 0.357 C1 K1G 10 K1G C2 C8 C 0 1 N N N -20.634 -16.381 -7.945 4.117 0.681 0.712 C2 K1G 11 K1G C3 C9 C 0 1 N N N -20.112 -16.329 -4.583 1.773 1.584 -0.811 C3 K1G 12 K1G C9 C10 C 0 1 Y N N -17.753 -14.470 -4.617 -0.707 0.416 0.133 C9 K1G 13 K1G N2 N4 N 0 1 Y N N -15.778 -13.552 -5.905 -1.623 -1.755 0.013 N2 K1G 14 K1G N4 N5 N 0 1 Y N N -17.411 -13.263 -2.700 -2.497 1.697 0.049 N4 K1G 15 K1G H1 H1 H 0 1 N N N -15.622 -14.330 -7.810 -0.282 -3.323 0.060 H1 K1G 16 K1G H2 H2 H 0 1 N N N -15.535 -11.537 -2.334 -4.588 -0.175 -1.171 H2 K1G 17 K1G H3 H3 H 0 1 N N N -14.412 -12.433 -3.412 -4.414 -1.062 0.362 H3 K1G 18 K1G H4 H4 H 0 1 N N N -15.466 -11.144 -4.085 -4.967 0.630 0.371 H4 K1G 19 K1G H5 H5 H 0 1 N N N -19.077 -14.611 -2.797 -0.599 2.635 0.200 H5 K1G 20 K1G H6 H6 H 0 1 N N N -19.243 -18.931 -6.052 3.275 -0.087 -1.764 H6 K1G 21 K1G H7 H7 H 0 1 N N N -20.972 -18.463 -6.182 4.055 -1.471 -0.961 H7 K1G 22 K1G H8 H8 H 0 1 N N N -20.091 -19.057 -7.630 2.299 -1.487 -1.256 H8 K1G 23 K1G H9 H9 H 0 1 N N N -18.645 -17.068 -7.619 2.797 -0.973 1.118 H9 K1G 24 K1G H10 H10 H 0 1 N N N -20.339 -15.350 -8.189 4.239 1.452 -0.049 H10 K1G 25 K1G H11 H11 H 0 1 N N N -20.722 -16.966 -8.872 3.950 1.149 1.681 H11 K1G 26 K1G H12 H12 H 0 1 N N N -21.603 -16.372 -7.424 5.018 0.069 0.755 H12 K1G 27 K1G H13 H13 H 0 1 N N N -19.777 -15.628 -3.805 0.894 2.228 -0.789 H13 K1G 28 K1G H14 H14 H 0 1 N N N -21.171 -16.141 -4.814 2.672 2.192 -0.711 H14 K1G 29 K1G H15 H15 H 0 1 N N N -19.993 -17.361 -4.222 1.803 1.043 -1.757 H15 K1G 30 # 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 K1G C2 C1 SING N N 1 K1G C1 C SING N N 2 K1G C1 N SING N N 3 K1G N1 C5 DOUB Y N 4 K1G N1 C4 SING Y N 5 K1G C5 N2 SING Y N 6 K1G N2 C6 DOUB Y N 7 K1G N C4 SING N N 8 K1G N C3 SING N N 9 K1G C4 C9 DOUB Y N 10 K1G C6 C9 SING Y N 11 K1G C6 N3 SING Y N 12 K1G C9 C8 SING Y N 13 K1G N3 C7 SING N N 14 K1G N3 N4 SING Y N 15 K1G C8 N4 DOUB Y N 16 K1G C5 H1 SING N N 17 K1G C7 H2 SING N N 18 K1G C7 H3 SING N N 19 K1G C7 H4 SING N N 20 K1G C8 H5 SING N N 21 K1G C H6 SING N N 22 K1G C H7 SING N N 23 K1G C H8 SING N N 24 K1G C1 H9 SING N N 25 K1G C2 H10 SING N N 26 K1G C2 H11 SING N N 27 K1G C2 H12 SING N N 28 K1G C3 H13 SING N N 29 K1G C3 H14 SING N N 30 K1G C3 H15 SING N N 31 # 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 K1G SMILES ACDLabs 12.01 "n1cnc2n(C)ncc2c1N(C)C(C)C" K1G InChI InChI 1.03 "InChI=1S/C10H15N5/c1-7(2)14(3)9-8-5-13-15(4)10(8)12-6-11-9/h5-7H,1-4H3" K1G InChIKey InChI 1.03 ACQZDWVVKAKBAO-UHFFFAOYSA-N K1G SMILES_CANONICAL CACTVS 3.385 "CC(C)N(C)c1ncnc2n(C)ncc12" K1G SMILES CACTVS 3.385 "CC(C)N(C)c1ncnc2n(C)ncc12" K1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N(C)c1c2cnn(c2ncn1)C" K1G SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N(C)c1c2cnn(c2ncn1)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 K1G "SYSTEMATIC NAME" ACDLabs 12.01 "N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" K1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},1-dimethyl-~{N}-propan-2-yl-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 K1G "Create component" 2018-10-25 RCSB K1G "Initial release" 2018-12-19 RCSB #