data_ZHZ # _chem_comp.id ZHZ _chem_comp.name "2-(4-METHOXYPHENYL)ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZHZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 ZHZ O2 O2 O 0 1 N N N 2.904 -4.045 39.926 0.711 -3.110 -1.628 O2 ZHZ 1 ZHZ CA CA C 0 1 N N N 3.447 -2.780 40.258 1.279 -2.221 -2.256 CA ZHZ 2 ZHZ N2 N2 N 0 1 N N N 2.586 -2.247 41.319 1.392 -2.209 -3.630 N2 ZHZ 3 ZHZ CB CB C 0 1 N N N 3.471 -1.880 39.046 1.931 -1.013 -1.603 CB ZHZ 4 ZHZ CG CG C 0 1 Y N N 4.538 -2.348 38.098 1.885 -1.036 -0.112 CG ZHZ 5 ZHZ CD2 CD2 C 0 1 Y N N 5.853 -1.974 38.271 0.807 -0.463 0.561 CD2 ZHZ 6 ZHZ CE2 CE2 C 0 1 Y N N 7.003 -2.577 37.131 0.764 -0.484 1.955 CE2 ZHZ 7 ZHZ CZ CZ C 0 1 Y N N 6.511 -3.387 36.156 1.800 -1.079 2.676 CZ ZHZ 8 ZHZ O1 O1 O 0 1 N N N 7.372 -3.923 35.168 1.759 -1.098 4.036 O1 ZHZ 9 ZHZ CF1 CF1 C 0 1 N N N 8.190 -3.002 34.445 2.851 -1.722 4.710 CF1 ZHZ 10 ZHZ CE1 CE1 C 0 1 Y N N 5.123 -3.687 36.114 2.878 -1.652 2.002 CE1 ZHZ 11 ZHZ CD1 CD1 C 0 1 Y N N 4.210 -3.205 37.052 2.921 -1.631 0.608 CD1 ZHZ 12 ZHZ HN21 1HN2 H 0 0 N N N 2.963 -1.353 41.559 1.874 -1.441 -4.086 HN21 ZHZ 13 ZHZ HN22 2HN2 H 0 0 N N N 1.784 -2.689 41.721 0.999 -2.957 -4.192 HN22 ZHZ 14 ZHZ HB1 1HB H 0 1 N N N 2.493 -1.914 38.544 1.434 -0.108 -1.990 HB1 ZHZ 15 ZHZ HB2 2HB H 0 1 N N N 3.685 -0.848 39.359 2.975 -0.956 -1.953 HB2 ZHZ 16 ZHZ HD2 HD2 H 0 1 N N N 6.152 -1.331 39.085 -0.005 0.002 0.008 HD2 ZHZ 17 ZHZ HE2 HE2 H 0 1 N N N 8.052 -2.325 37.190 -0.079 -0.036 2.474 HE2 ZHZ 18 ZHZ HF11 1HF1 H 0 0 N N N 8.400 -2.125 35.075 3.684 -1.019 4.784 HF11 ZHZ 19 ZHZ HF12 2HF1 H 0 0 N N N 9.136 -3.491 34.169 3.160 -2.613 4.157 HF12 ZHZ 20 ZHZ HF13 3HF1 H 0 0 N N N 7.663 -2.681 33.534 2.531 -2.011 5.714 HF13 ZHZ 21 ZHZ HE1 HE1 H 0 1 N N N 4.757 -4.318 35.318 3.689 -2.116 2.558 HE1 ZHZ 22 ZHZ HD1 HD1 H 0 1 N N N 3.180 -3.518 36.960 3.766 -2.080 0.092 HD1 ZHZ 23 # 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 ZHZ O2 CA DOUB N N 1 ZHZ CA N2 SING N N 2 ZHZ CA CB SING N N 3 ZHZ N2 HN21 SING N N 4 ZHZ N2 HN22 SING N N 5 ZHZ CB CG SING N N 6 ZHZ CB HB1 SING N N 7 ZHZ CB HB2 SING N N 8 ZHZ CG CD2 DOUB Y N 9 ZHZ CG CD1 SING Y N 10 ZHZ CD2 CE2 SING Y N 11 ZHZ CD2 HD2 SING N N 12 ZHZ CE2 CZ DOUB Y N 13 ZHZ CE2 HE2 SING N N 14 ZHZ CZ O1 SING N N 15 ZHZ CZ CE1 SING Y N 16 ZHZ O1 CF1 SING N N 17 ZHZ CF1 HF11 SING N N 18 ZHZ CF1 HF12 SING N N 19 ZHZ CF1 HF13 SING N N 20 ZHZ CE1 CD1 DOUB Y N 21 ZHZ CE1 HE1 SING N N 22 ZHZ CD1 HD1 SING N N 23 # 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 ZHZ SMILES ACDLabs 10.04 "O=C(N)Cc1ccc(OC)cc1" ZHZ SMILES_CANONICAL CACTVS 3.341 "COc1ccc(CC(N)=O)cc1" ZHZ SMILES CACTVS 3.341 "COc1ccc(CC(N)=O)cc1" ZHZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CC(=O)N" ZHZ SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CC(=O)N" ZHZ InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)" ZHZ InChIKey InChI 1.03 OLKQIWCQICCYQS-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 ZHZ "SYSTEMATIC NAME" ACDLabs 10.04 "2-(4-methoxyphenyl)acetamide" ZHZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-methoxyphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZHZ "Create component" 2006-10-27 EBI ZHZ "Modify descriptor" 2011-06-04 RCSB #