data_Q24 # _chem_comp.id Q24 _chem_comp.name quinazoline-2,4-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-07 _chem_comp.pdbx_modified_date 2012-01-13 _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 160.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q24 _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 3QYO _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 Q24 N1 N1 N 0 1 Y N N 1.931 -5.236 -10.984 -0.869 -1.401 -0.000 N1 Q24 1 Q24 C2 C2 C 0 1 Y N N 3.121 -5.432 -11.719 -1.922 -0.607 0.000 C2 Q24 2 Q24 N3 N3 N 0 1 Y N N 4.044 -4.366 -11.875 -1.823 0.720 0.000 N3 Q24 3 Q24 C4 C4 C 0 1 Y N N 3.792 -3.118 -11.371 -0.644 1.325 0.000 C4 Q24 4 Q24 C5 C5 C 0 1 Y N N 2.469 -1.362 -10.013 1.807 1.077 0.000 C5 Q24 5 Q24 C6 C6 C 0 1 Y N N 1.340 -1.358 -8.933 2.896 0.256 0.000 C6 Q24 6 Q24 C7 C7 C 0 1 Y N N 0.247 -2.486 -8.600 2.747 -1.128 0.000 C7 Q24 7 Q24 C8 C8 C 0 1 Y N N 0.298 -3.792 -9.539 1.510 -1.701 -0.001 C8 Q24 8 Q24 C4A C4A C 0 1 Y N N 2.608 -2.748 -10.565 0.523 0.521 0.000 C4A Q24 9 Q24 C8A C8A C 0 1 Y N N 1.637 -3.919 -10.394 0.370 -0.887 -0.000 C8A Q24 10 Q24 NA2 NA2 N 0 1 N N N 3.366 -6.569 -12.191 -3.182 -1.177 0.000 NA2 Q24 11 Q24 NA4 NA4 N 0 1 N N N 4.719 -2.261 -11.646 -0.556 2.700 -0.001 NA4 Q24 12 Q24 H5 H5 H 0 1 N N N 3.054 -0.505 -10.313 1.935 2.150 0.001 H5 Q24 13 Q24 H6 H6 H 0 1 N N N 1.287 -0.469 -8.323 3.887 0.685 0.001 H6 Q24 14 Q24 H7 H7 H 0 1 N N N -0.472 -2.376 -7.802 3.625 -1.757 -0.001 H7 Q24 15 Q24 H8 H8 H 0 1 N N N -0.502 -4.516 -9.586 1.410 -2.777 -0.001 H8 Q24 16 Q24 HNA2 HNA2 H 0 0 N N N 2.625 -7.196 -11.952 -3.278 -2.142 0.000 HNA2 Q24 17 Q24 HNAA HNAA H 0 0 N N N 3.443 -6.507 -13.186 -3.970 -0.611 0.000 HNAA Q24 18 Q24 HNA4 HNA4 H 0 0 N N N 5.437 -2.706 -12.181 -1.363 3.238 -0.001 HNA4 Q24 19 Q24 HNAB HNAB H 0 0 N N N 4.329 -1.507 -12.174 0.314 3.130 -0.001 HNAB Q24 20 # 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 Q24 N1 C2 DOUB Y N 1 Q24 N1 C8A SING Y N 2 Q24 C2 N3 SING Y N 3 Q24 C2 NA2 SING N N 4 Q24 N3 C4 DOUB Y N 5 Q24 C4 C4A SING Y N 6 Q24 C4 NA4 SING N N 7 Q24 C5 C6 DOUB Y N 8 Q24 C5 C4A SING Y N 9 Q24 C6 C7 SING Y N 10 Q24 C7 C8 DOUB Y N 11 Q24 C8 C8A SING Y N 12 Q24 C4A C8A DOUB Y N 13 Q24 C5 H5 SING N N 14 Q24 C6 H6 SING N N 15 Q24 C7 H7 SING N N 16 Q24 C8 H8 SING N N 17 Q24 NA2 HNA2 SING N N 18 Q24 NA2 HNAA SING N N 19 Q24 NA4 HNA4 SING N N 20 Q24 NA4 HNAB SING N N 21 # 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 Q24 SMILES ACDLabs 12.01 "n2c1c(cccc1)c(nc2N)N" Q24 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(N)c2ccccc2n1" Q24 SMILES CACTVS 3.370 "Nc1nc(N)c2ccccc2n1" Q24 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(nc(n2)N)N" Q24 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(nc(n2)N)N" Q24 InChI InChI 1.03 "InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)" Q24 InChIKey InChI 1.03 XELRMPRLCPFTBH-UHFFFAOYSA-N # 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 Q24 "SYSTEMATIC NAME" ACDLabs 12.01 quinazoline-2,4-diamine Q24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 quinazoline-2,4-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 Q24 "Create component" 2011-04-07 RCSB Q24 "Modify aromatic_flag" 2011-06-04 RCSB Q24 "Modify descriptor" 2011-06-04 RCSB #