data_K7H # _chem_comp.id K7H _chem_comp.name "~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-01 _chem_comp.pdbx_modified_date 2020-05-29 _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 216.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7H _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 6RKT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K7H N3 N1 N 0 1 N N N 11.990 13.114 95.790 -3.640 -0.792 0.406 N3 K7H 1 K7H C4 C1 C 0 1 Y N N 13.865 13.365 92.591 -0.110 -1.570 -0.085 C4 K7H 2 K7H C5 C2 C 0 1 Y N N 12.904 12.976 93.520 -1.293 -0.897 -0.130 C5 K7H 3 K7H C2 C3 C 0 1 Y N N 12.242 13.029 90.807 1.082 0.532 -0.046 C2 K7H 4 K7H N4 N2 N 0 1 N N N 9.845 12.292 96.148 -4.825 1.240 0.050 N4 K7H 5 K7H C7 C4 C 0 1 N N N 10.805 12.561 95.259 -3.640 0.547 0.091 C7 K7H 6 K7H C6 C5 C 0 1 N N N 13.207 13.068 94.997 -2.600 -1.653 -0.179 C6 K7H 7 K7H N5 N3 N 0 1 N N N 10.626 12.247 93.976 -2.514 1.165 -0.171 N5 K7H 8 K7H C8 C6 C 0 1 Y N N 11.636 12.579 93.079 -1.317 0.499 -0.133 C8 K7H 9 K7H C9 C7 C 0 1 Y N N 11.293 12.576 91.719 -0.123 1.214 -0.091 C9 K7H 10 K7H N1 N4 N 0 1 Y N N 12.144 13.271 89.435 2.408 0.930 0.001 N1 K7H 11 K7H C3 C8 C 0 1 Y N N 13.511 13.405 91.253 1.096 -0.873 -0.043 C3 K7H 12 K7H N2 N5 N 0 1 Y N N 14.181 13.858 90.132 2.399 -1.260 0.006 N2 K7H 13 K7H C1 C9 C 0 1 Y N N 13.319 13.778 89.093 3.171 -0.203 0.031 C1 K7H 14 K7H N N6 N 0 1 N N N 13.632 14.221 87.878 4.550 -0.229 0.081 N K7H 15 K7H C C10 C 0 1 N N N 12.728 14.164 86.744 5.306 1.025 0.105 C K7H 16 K7H H1 H1 H 0 1 N N N 11.992 13.531 96.699 -4.309 -1.160 1.004 H1 K7H 17 K7H H2 H2 H 0 1 N N N 14.863 13.629 92.907 -0.103 -2.650 -0.083 H2 K7H 18 K7H H3 H3 H 0 1 N N N 8.996 11.856 95.850 -5.660 0.785 0.243 H3 K7H 19 K7H H4 H4 H 0 1 N N N 9.976 12.526 97.111 -4.828 2.184 -0.172 H4 K7H 20 K7H H5 H5 H 0 1 N N N 13.795 12.188 95.296 -2.516 -2.574 0.399 H5 K7H 21 K7H H6 H6 H 0 1 N N N 13.791 13.981 95.186 -2.853 -1.887 -1.213 H6 K7H 22 K7H H7 H7 H 0 1 N N N 10.323 12.233 91.390 -0.136 2.294 -0.094 H7 K7H 23 K7H H8 H8 H 0 1 N N N 11.358 13.099 88.841 2.734 1.844 0.010 H8 K7H 24 K7H H10 H10 H 0 1 N N N 14.447 13.710 87.603 5.018 -1.079 0.100 H10 K7H 25 K7H H11 H11 H 0 1 N N N 13.222 14.591 85.859 5.086 1.599 -0.795 H11 K7H 26 K7H H12 H12 H 0 1 N N N 12.458 13.117 86.543 5.022 1.604 0.984 H12 K7H 27 K7H H13 H13 H 0 1 N N N 11.819 14.740 86.971 6.373 0.805 0.144 H13 K7H 28 # # 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 K7H C N SING N N 1 K7H N C1 SING N N 2 K7H C1 N1 SING Y N 3 K7H C1 N2 DOUB Y N 4 K7H N1 C2 SING Y N 5 K7H N2 C3 SING Y N 6 K7H C2 C3 DOUB Y N 7 K7H C2 C9 SING Y N 8 K7H C3 C4 SING Y N 9 K7H C9 C8 DOUB Y N 10 K7H C4 C5 DOUB Y N 11 K7H C8 C5 SING Y N 12 K7H C8 N5 SING N N 13 K7H C5 C6 SING N N 14 K7H N5 C7 DOUB N N 15 K7H C6 N3 SING N N 16 K7H C7 N3 SING N N 17 K7H C7 N4 SING N N 18 K7H N3 H1 SING N N 19 K7H C4 H2 SING N N 20 K7H N4 H3 SING N N 21 K7H N4 H4 SING N N 22 K7H C6 H5 SING N N 23 K7H C6 H6 SING N N 24 K7H C9 H7 SING N N 25 K7H N1 H8 SING N N 26 K7H N H10 SING N N 27 K7H C H11 SING N N 28 K7H C H12 SING N N 29 K7H C H13 SING N N 30 # # 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 K7H InChI InChI 1.03 "InChI=1S/C10H12N6/c1-12-10-15-7-2-5-4-13-9(11)14-6(5)3-8(7)16-10/h2-3H,4H2,1H3,(H3,11,13,14)(H2,12,15,16)" K7H InChIKey InChI 1.03 WOZSIFRDDMKMGG-UHFFFAOYSA-N K7H SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)NCc3cc2n1" K7H SMILES CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)NCc3cc2n1" K7H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1[nH]c2cc3c(cc2n1)CNC(=N3)N" K7H SMILES "OpenEye OEToolkits" 2.0.7 "CNc1[nH]c2cc3c(cc2n1)CNC(=N3)N" # _pdbx_chem_comp_identifier.comp_id K7H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-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 K7H "Create component" 2019-05-01 PDBE K7H "Initial release" 2020-06-03 RCSB ##