data_MZO # _chem_comp.id MZO _chem_comp.name "N-(3-methoxyphenyl)-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 241.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZO _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 3DQ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MZO CAA CAA C 0 1 N N N 39.206 1.361 4.269 5.055 1.615 0.449 CAA MZO 1 MZO OAM OAM O 0 1 N N N 39.806 2.625 3.974 3.638 1.496 0.591 OAM MZO 2 MZO CAP CAP C 0 1 Y N N 38.848 3.492 3.567 3.080 0.308 0.237 CAP MZO 3 MZO CAG CAG C 0 1 Y N N 38.879 4.791 4.053 1.711 0.125 0.350 CAG MZO 4 MZO CAF CAF C 0 1 Y N N 37.866 3.094 2.650 3.880 -0.719 -0.242 CAF MZO 5 MZO CAC CAC C 0 1 Y N N 36.896 3.997 2.240 3.315 -1.928 -0.602 CAC MZO 6 MZO CAE CAE C 0 1 Y N N 36.930 5.301 2.733 1.951 -2.117 -0.487 CAE MZO 7 MZO CAO CAO C 0 1 Y N N 37.912 5.702 3.643 1.144 -1.090 -0.013 CAO MZO 8 MZO N6 N6 N 0 1 N N N 37.960 6.939 4.151 -0.236 -1.279 0.099 N6 MZO 9 MZO C6 C6 C 0 1 Y N N 37.418 8.037 3.618 -1.099 -0.216 -0.104 C6 MZO 10 MZO C5 C5 C 0 1 Y N N 37.931 9.279 3.985 -2.480 -0.358 0.117 C5 MZO 11 MZO N7 N7 N 0 1 Y N N 38.903 9.674 4.805 -3.280 -1.374 0.521 N7 MZO 12 MZO C8 C8 C 0 1 Y N N 38.963 11.002 4.760 -4.515 -0.964 0.559 C8 MZO 13 MZO N9 N9 N 0 1 Y N N 38.029 11.451 3.916 -4.583 0.344 0.182 N9 MZO 14 MZO C4 C4 C 0 1 Y N N 37.369 10.413 3.422 -3.306 0.756 -0.105 C4 MZO 15 MZO N3 N3 N 0 1 Y N N 36.354 10.290 2.545 -2.757 1.896 -0.512 N3 MZO 16 MZO C2 C2 C 0 1 Y N N 35.883 9.098 2.212 -1.458 1.984 -0.706 C2 MZO 17 MZO N1 N1 N 0 1 Y N N 36.390 7.990 2.738 -0.641 0.965 -0.506 N1 MZO 18 MZO HAA HAA H 0 1 N N N 39.052 0.801 3.335 5.546 0.865 1.069 HAA MZO 19 MZO HAAA HAAA H 0 0 N N N 39.868 0.788 4.935 5.330 1.462 -0.594 HAAA MZO 20 MZO HAAB HAAB H 0 0 N N N 38.237 1.522 4.764 5.369 2.610 0.766 HAAB MZO 21 MZO HAG HAG H 0 1 N N N 39.650 5.093 4.746 1.086 0.925 0.719 HAG MZO 22 MZO HAF HAF H 0 1 N N N 37.864 2.086 2.263 4.947 -0.575 -0.333 HAF MZO 23 MZO HAC HAC H 0 1 N N N 36.124 3.694 1.548 3.940 -2.725 -0.975 HAC MZO 24 MZO HAE HAE H 0 1 N N N 36.186 6.012 2.406 1.512 -3.062 -0.769 HAE MZO 25 MZO HN6 HN6 H 0 1 N N N 38.450 7.052 5.015 -0.589 -2.156 0.319 HN6 MZO 26 MZO H8 H8 H 0 1 N N N 39.655 11.618 5.316 -5.361 -1.570 0.847 H8 MZO 27 MZO HN9 HN9 H 0 1 N N N 37.857 12.411 3.694 -5.387 0.885 0.125 HN9 MZO 28 MZO H2 H2 H 0 1 N N N 35.073 9.026 1.501 -1.044 2.925 -1.037 H2 MZO 29 # 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 MZO CAA OAM SING N N 1 MZO OAM CAP SING N N 2 MZO CAP CAG DOUB Y N 3 MZO CAP CAF SING Y N 4 MZO CAG CAO SING Y N 5 MZO CAF CAC DOUB Y N 6 MZO CAC CAE SING Y N 7 MZO CAE CAO DOUB Y N 8 MZO CAO N6 SING N N 9 MZO N6 C6 SING N N 10 MZO C6 C5 SING Y N 11 MZO C6 N1 DOUB Y N 12 MZO C5 N7 SING Y N 13 MZO C5 C4 DOUB Y N 14 MZO N7 C8 DOUB Y N 15 MZO C8 N9 SING Y N 16 MZO N9 C4 SING Y N 17 MZO C4 N3 SING Y N 18 MZO N3 C2 DOUB Y N 19 MZO C2 N1 SING Y N 20 MZO CAA HAA SING N N 21 MZO CAA HAAA SING N N 22 MZO CAA HAAB SING N N 23 MZO CAG HAG SING N N 24 MZO CAF HAF SING N N 25 MZO CAC HAC SING N N 26 MZO CAE HAE SING N N 27 MZO N6 HN6 SING N N 28 MZO C8 H8 SING N N 29 MZO N9 HN9 SING N N 30 MZO C2 H2 SING N N 31 # 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 MZO SMILES ACDLabs 10.04 "n2c1c(ncn1)c(nc2)Nc3cccc(OC)c3" MZO SMILES_CANONICAL CACTVS 3.341 "COc1cccc(Nc2ncnc3[nH]cnc23)c1" MZO SMILES CACTVS 3.341 "COc1cccc(Nc2ncnc3[nH]cnc23)c1" MZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)Nc2c3c([nH]cn3)ncn2" MZO SMILES "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)Nc2c3c([nH]cn3)ncn2" MZO InChI InChI 1.03 "InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)" MZO InChIKey InChI 1.03 AXPCHVXFDHPTBW-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 MZO "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-methoxyphenyl)-9H-purin-6-amine" MZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3-methoxyphenyl)-9H-purin-6-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 MZO "Create component" 2008-07-11 PDBJ MZO "Modify aromatic_flag" 2011-06-04 RCSB MZO "Modify descriptor" 2011-06-04 RCSB #