data_CWS # _chem_comp.id CWS _chem_comp.name 6-METHYLQUINAZOLIN-4-AMINE _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C9 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 159.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWS _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 4BDE _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 CWS N1 N1 N 0 1 Y N N -37.850 34.517 5.043 -1.436 -1.707 0.000 N1 CWS 1 CWS C2 C2 C 0 1 Y N N -38.602 33.471 4.720 -2.541 -1.000 0.001 C2 CWS 2 CWS N3 N3 N 0 1 Y N N -38.900 32.398 5.458 -2.548 0.324 0.000 N3 CWS 3 CWS C4 C4 C 0 1 Y N N -38.389 32.374 6.737 -1.421 1.023 -0.000 C4 CWS 4 CWS C5 C5 C 0 1 Y N N -36.954 33.538 8.528 1.042 0.969 0.000 C5 CWS 5 CWS C6 C6 C 0 1 Y N N -36.137 34.590 8.880 2.191 0.233 0.000 C6 CWS 6 CWS C7 C7 C 0 1 Y N N -35.920 35.603 7.944 2.149 -1.158 0.000 C7 CWS 7 CWS C8 C8 C 0 1 Y N N -36.467 35.562 6.695 0.960 -1.825 -0.002 C8 CWS 8 CWS C4A C4A C 0 1 Y N N -37.555 33.448 7.239 -0.195 0.315 -0.000 C4A CWS 9 CWS C8A C8A C 0 1 Y N N -37.311 34.495 6.307 -0.240 -1.101 -0.000 C8A CWS 10 CWS C11 C11 C 0 1 N N N -35.428 34.614 10.214 3.524 0.937 0.001 C11 CWS 11 CWS NA4 NA4 N 0 1 N N N -38.708 31.308 7.503 -1.443 2.401 -0.001 NA4 CWS 12 CWS H2 H2 H 0 1 N N N -39.030 33.490 3.728 -3.487 -1.521 0.001 H2 CWS 13 CWS HA41 HA41 H 0 0 N N N -39.292 30.685 6.982 -2.290 2.873 -0.001 HA41 CWS 14 CWS HA42 HA42 H 0 0 N N N -37.872 30.831 7.775 -0.610 2.900 -0.001 HA42 CWS 15 CWS H5 H5 H 0 1 N N N -37.145 32.758 9.251 1.087 2.048 0.000 H5 CWS 16 CWS H7 H7 H 0 1 N N N -35.300 36.444 8.217 3.072 -1.718 0.000 H7 CWS 17 CWS H111 H111 H 0 0 N N N -34.458 34.103 10.124 3.845 1.107 1.028 H111 CWS 18 CWS H112 H112 H 0 0 N N N -35.265 35.657 10.524 4.261 0.319 -0.513 H112 CWS 19 CWS H113 H113 H 0 0 N N N -36.044 34.100 10.966 3.430 1.893 -0.514 H113 CWS 20 CWS H8 H8 H 0 1 N N N -36.253 36.354 5.993 0.943 -2.905 -0.002 H8 CWS 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 CWS N1 C2 SING Y N 1 CWS N1 C8A DOUB Y N 2 CWS C2 N3 DOUB Y N 3 CWS N3 C4 SING Y N 4 CWS C4 C4A DOUB Y N 5 CWS C4 NA4 SING N N 6 CWS C5 C6 DOUB Y N 7 CWS C5 C4A SING Y N 8 CWS C6 C7 SING Y N 9 CWS C6 C11 SING N N 10 CWS C7 C8 DOUB Y N 11 CWS C8 C8A SING Y N 12 CWS C4A C8A SING Y N 13 CWS C2 H2 SING N N 14 CWS NA4 HA41 SING N N 15 CWS NA4 HA42 SING N N 16 CWS C5 H5 SING N N 17 CWS C7 H7 SING N N 18 CWS C11 H111 SING N N 19 CWS C11 H112 SING N N 20 CWS C11 H113 SING N N 21 CWS C8 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 CWS SMILES ACDLabs 12.01 "n2c1c(cc(cc1)C)c(nc2)N" CWS InChI InChI 1.03 "InChI=1S/C9H9N3/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12)" CWS InChIKey InChI 1.03 QLGGAJVPIQZKIJ-UHFFFAOYSA-N CWS SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2ncnc(N)c2c1" CWS SMILES CACTVS 3.385 "Cc1ccc2ncnc(N)c2c1" CWS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)c(ncn2)N" CWS SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)c(ncn2)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 CWS "SYSTEMATIC NAME" ACDLabs 12.01 6-methylquinazolin-4-amine CWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-methylquinazolin-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 CWS "Create component" 2012-10-05 EBI CWS "Initial release" 2013-06-26 RCSB CWS "Modify descriptor" 2014-09-05 RCSB #