data_K75 # _chem_comp.id K75 _chem_comp.name "(8~{R})-~{N}2-methyl-8-prop-1-ynyl-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 "C13 H14 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 254.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K75 _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 6RKQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 K75 C10 C1 C 0 1 Y N N 13.251 12.628 93.946 -0.952 -0.025 0.407 C10 K75 1 K75 C12 C2 C 0 1 Y N N 13.826 13.024 91.655 1.374 0.513 0.286 C12 K75 2 K75 C11 C3 C 0 1 Y N N 14.185 13.037 92.992 0.048 0.894 0.512 C11 K75 3 K75 C8 C4 C 0 1 N N N 15.250 14.506 96.243 -2.771 2.864 -0.171 C8 K75 4 K75 C9 C5 C 0 1 N N N 16.159 15.494 96.833 -2.985 4.247 -0.628 C9 K75 5 K75 N1 N1 N 0 1 Y N N 12.494 12.842 89.875 3.043 -0.883 -0.205 N1 K75 6 K75 C1 C6 C 0 1 Y N N 13.664 13.354 89.464 3.536 0.370 0.028 C1 K75 7 K75 C2 C7 C 0 1 Y N N 12.567 12.612 91.243 1.668 -0.820 -0.048 C2 K75 8 K75 C3 C8 C 0 1 Y N N 11.646 12.174 92.181 0.647 -1.749 -0.160 C3 K75 9 K75 C4 C9 C 0 1 Y N N 11.984 12.206 93.529 -0.670 -1.355 0.067 C4 K75 10 K75 C5 C10 C 0 1 N N N 11.154 12.317 95.780 -2.936 -1.873 -0.139 C5 K75 11 K75 C6 C11 C 0 1 N N R 13.610 12.596 95.424 -2.388 0.379 0.650 C6 K75 12 K75 C7 C12 C 0 1 N N N 14.522 13.685 95.809 -2.601 1.761 0.193 C7 K75 13 K75 N3 N2 N 0 1 N N N 10.159 12.176 96.637 -3.937 -2.807 -0.251 N3 K75 14 K75 N2 N3 N 0 1 N N N 10.984 12.012 94.480 -1.688 -2.264 -0.046 N2 K75 15 K75 N4 N4 N 0 1 N N N 12.389 12.732 96.224 -3.248 -0.537 -0.115 N4 K75 16 K75 N5 N5 N 0 1 Y N N 14.500 13.445 90.509 2.556 1.188 0.316 N5 K75 17 K75 N N6 N 0 1 N N N 13.935 13.793 88.235 4.870 0.721 -0.031 N K75 18 K75 C C13 C 0 1 N N N 12.888 13.771 87.229 5.879 -0.288 -0.364 C K75 19 K75 H1 H1 H 0 1 N N N 15.171 13.358 93.292 -0.184 1.917 0.769 H1 K75 20 K75 H2 H2 H 0 1 N N N 16.327 16.312 96.117 -4.022 4.533 -0.449 H2 K75 21 K75 H3 H3 H 0 1 N N N 15.713 15.898 97.754 -2.324 4.918 -0.078 H3 K75 22 K75 H4 H4 H 0 1 N N N 17.119 15.013 97.071 -2.767 4.316 -1.693 H4 K75 23 K75 H5 H5 H 0 1 N N N 11.702 12.657 89.294 3.560 -1.671 -0.438 H5 K75 24 K75 H6 H6 H 0 1 N N N 10.678 11.812 91.869 0.870 -2.773 -0.422 H6 K75 25 K75 H7 H7 H 0 1 N N N 14.085 11.630 95.648 -2.618 0.301 1.713 H7 K75 26 K75 H8 H8 H 0 1 N N N 9.271 11.840 96.322 -4.862 -2.521 -0.314 H8 K75 27 K75 H9 H9 H 0 1 N N N 10.293 12.405 97.601 -3.719 -3.752 -0.268 H9 K75 28 K75 H10 H10 H 0 1 N N N 12.456 13.145 97.132 -4.018 -0.200 -0.598 H10 K75 29 K75 H12 H12 H 0 1 N N N 14.688 13.236 87.885 5.139 1.635 0.149 H12 K75 30 K75 H13 H13 H 0 1 N N N 13.282 14.165 86.281 5.849 -1.089 0.375 H13 K75 31 K75 H14 H14 H 0 1 N N N 12.543 12.737 87.081 5.670 -0.697 -1.352 H14 K75 32 K75 H15 H15 H 0 1 N N N 12.045 14.394 87.563 6.867 0.172 -0.362 H15 K75 33 # # 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 K75 C N SING N N 1 K75 N C1 SING N N 2 K75 C1 N1 SING Y N 3 K75 C1 N5 DOUB Y N 4 K75 N1 C2 SING Y N 5 K75 N5 C12 SING Y N 6 K75 C2 C12 DOUB Y N 7 K75 C2 C3 SING Y N 8 K75 C12 C11 SING Y N 9 K75 C3 C4 DOUB Y N 10 K75 C11 C10 DOUB Y N 11 K75 C4 C10 SING Y N 12 K75 C4 N2 SING N N 13 K75 C10 C6 SING N N 14 K75 N2 C5 DOUB N N 15 K75 C6 C7 SING N N 16 K75 C6 N4 SING N N 17 K75 C5 N4 SING N N 18 K75 C5 N3 SING N N 19 K75 C7 C8 TRIP N N 20 K75 C8 C9 SING N N 21 K75 C11 H1 SING N N 22 K75 C9 H2 SING N N 23 K75 C9 H3 SING N N 24 K75 C9 H4 SING N N 25 K75 N1 H5 SING N N 26 K75 C3 H6 SING N N 27 K75 C6 H7 SING N N 28 K75 N3 H8 SING N N 29 K75 N3 H9 SING N N 30 K75 N4 H10 SING N N 31 K75 N H12 SING N N 32 K75 C H13 SING N N 33 K75 C H14 SING N N 34 K75 C H15 SING N N 35 # # 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 K75 InChI InChI 1.03 "InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1" K75 InChIKey InChI 1.03 BBZKTHUVWQCRHC-MRVPVSSYSA-N K75 SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1" K75 SMILES CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1" K75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC" K75 SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC" # _pdbx_chem_comp_identifier.comp_id K75 _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 "(8~{R})-~{N}2-methyl-8-prop-1-ynyl-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 K75 "Create component" 2019-05-01 EBI K75 "Initial release" 2020-06-03 RCSB ##