data_4AO # _chem_comp.id 4AO _chem_comp.name "2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-20 _chem_comp.pdbx_modified_date 2016-02-26 _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 245.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4YCY _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 4AO C4 C1 C 0 1 Y N N -2.274 8.532 13.317 2.725 -0.703 0.268 C4 4AO 1 4AO C5 C2 C 0 1 Y N N -2.820 9.501 12.536 3.700 0.244 0.378 C5 4AO 2 4AO C6 C3 C 0 1 Y N N -2.440 9.629 11.211 3.405 1.596 0.223 C6 4AO 3 4AO N1 N1 N 0 1 Y N N 0.116 5.783 12.949 -0.858 -0.804 -0.389 N1 4AO 4 4AO C7 C4 C 0 1 Y N N -1.512 8.801 10.628 2.135 2.011 -0.043 C7 4AO 5 4AO C8 C5 C 0 1 Y N N -0.933 7.775 11.431 1.107 1.064 -0.163 C8 4AO 6 4AO N2 N2 N 0 1 N N N 1.241 5.003 11.065 -2.377 0.901 -0.796 N2 4AO 7 4AO C9 C6 C 0 1 Y N N 0.429 5.960 11.655 -1.104 0.501 -0.531 C9 4AO 8 4AO C10 C7 C 0 1 N N N 1.654 5.070 9.785 -3.229 1.084 0.191 C10 4AO 9 4AO C11 C8 C 0 1 N N N -1.099 8.960 9.189 1.836 3.479 -0.207 C11 4AO 10 4AO N3 N3 N 0 1 N N N 2.352 4.074 9.268 -2.805 0.980 1.489 N3 4AO 11 4AO N4 N4 N 0 1 N N N 1.341 6.115 9.046 -4.538 1.378 -0.079 N4 4AO 12 4AO C2 C9 C 0 1 Y N N -0.719 6.572 13.549 0.359 -1.251 -0.135 C2 4AO 13 4AO O O1 O 0 1 N N N -0.985 6.373 14.853 0.595 -2.576 0.006 O 4AO 14 4AO N N5 N 0 1 Y N N -0.034 6.928 10.845 -0.157 1.422 -0.424 N 4AO 15 4AO C3 C10 C 0 1 Y N N -1.313 7.633 12.793 1.411 -0.311 -0.010 C3 4AO 16 4AO H1 H1 H 0 1 N N N -2.577 8.446 14.350 2.967 -1.749 0.389 H1 4AO 17 4AO H2 H2 H 0 1 N N N -3.555 10.175 12.951 4.715 -0.058 0.589 H2 4AO 18 4AO H3 H3 H 0 1 N N N -2.890 10.408 10.614 4.195 2.327 0.315 H3 4AO 19 4AO H5 H5 H 0 1 N N N -0.242 9.647 9.127 1.950 3.759 -1.255 H5 4AO 20 4AO H6 H6 H 0 1 N N N -0.813 7.980 8.779 0.813 3.680 0.112 H6 4AO 21 4AO H7 H7 H 0 1 N N N -1.940 9.369 8.609 2.527 4.061 0.402 H7 4AO 22 4AO H8 H8 H 0 1 N N N 2.572 3.274 9.827 -1.864 0.847 1.682 H8 4AO 23 4AO H9 H9 H 0 1 N N N 2.661 4.120 8.318 -3.446 1.040 2.214 H9 4AO 24 4AO H10 H10 H 0 1 N N N 0.797 6.858 9.436 -4.838 1.452 -0.999 H10 4AO 25 4AO C1 C11 C 0 1 N N N ? ? ? -0.526 -3.452 -0.131 C1 4AO 26 4AO C12 C12 C 0 1 N N N ? ? ? -0.068 -4.899 0.060 C12 4AO 27 4AO H4 H4 H 0 1 N N N 1.648 6.165 8.095 -5.165 1.513 0.648 H4 4AO 28 4AO H13 H13 H 0 1 N N N ? ? ? -1.274 -3.205 0.622 H13 4AO 29 4AO H14 H14 H 0 1 N N N ? ? ? -0.959 -3.336 -1.125 H14 4AO 30 4AO H15 H15 H 0 1 N N N ? ? ? 0.680 -5.146 -0.693 H15 4AO 31 4AO H16 H16 H 0 1 N N N ? ? ? 0.364 -5.016 1.054 H16 4AO 32 4AO H17 H17 H 0 1 N N N ? ? ? -0.923 -5.568 -0.044 H17 4AO 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 4AO N4 C10 SING N N 1 4AO C11 C7 SING N N 2 4AO N3 C10 SING N N 3 4AO C10 N2 DOUB N N 4 4AO C7 C6 DOUB Y N 5 4AO C7 C8 SING Y N 6 4AO N C8 DOUB Y N 7 4AO N C9 SING Y N 8 4AO N2 C9 SING N N 9 4AO C6 C5 SING Y N 10 4AO C8 C3 SING Y N 11 4AO C9 N1 DOUB Y N 12 4AO C5 C4 DOUB Y N 13 4AO C3 C4 SING Y N 14 4AO C3 C2 DOUB Y N 15 4AO N1 C2 SING Y N 16 4AO C2 O SING N N 17 4AO C4 H1 SING N N 18 4AO C5 H2 SING N N 19 4AO C6 H3 SING N N 20 4AO C11 H5 SING N N 21 4AO C11 H6 SING N N 22 4AO C11 H7 SING N N 23 4AO N3 H8 SING N N 24 4AO N3 H9 SING N N 25 4AO N4 H10 SING N N 26 4AO O C1 SING N N 27 4AO C1 C12 SING N N 28 4AO N4 H4 SING N N 29 4AO C1 H13 SING N N 30 4AO C1 H14 SING N N 31 4AO C12 H15 SING N N 32 4AO C12 H16 SING N N 33 4AO C12 H17 SING N N 34 # 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 4AO SMILES ACDLabs 12.01 "n2c1c(cccc1C)c(OCC)nc2\N=C(/N)N" 4AO InChI InChI 1.03 "InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)" 4AO InChIKey InChI 1.03 FIIINVTXWYOJPG-UHFFFAOYSA-N 4AO SMILES_CANONICAL CACTVS 3.385 "CCOc1nc(N=C(N)N)nc2c(C)cccc12" 4AO SMILES CACTVS 3.385 "CCOc1nc(N=C(N)N)nc2c(C)cccc12" 4AO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1c2cccc(c2nc(n1)N=C(N)N)C" 4AO SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1c2cccc(c2nc(n1)N=C(N)N)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 4AO "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine" 4AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-ethoxy-8-methyl-quinazolin-2-yl)guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4AO "Create component" 2015-02-20 EBI 4AO "Initial release" 2016-03-02 RCSB #