data_ZHH # _chem_comp.id ZHH _chem_comp.name "2-(4-METHOXYPHENYL)ETHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O" _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 151.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZHH _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 ZHH N2 N2 N 0 1 N N N 2.511 3.783 5.288 1.349 -2.195 -3.692 N2 ZHH 1 ZHH CA CA C 0 1 N N N 1.348 3.653 6.002 1.272 -2.234 -2.256 CA ZHH 2 ZHH CB CB C 0 1 N N N 1.638 3.538 7.470 1.931 -1.013 -1.603 CB ZHH 3 ZHH CG CG C 0 1 Y N N 0.440 2.932 8.174 1.885 -1.036 -0.112 CG ZHH 4 ZHH CD2 CD2 C 0 1 Y N N -0.835 3.499 8.096 0.807 -0.463 0.561 CD2 ZHH 5 ZHH CE2 CE2 C 0 1 Y N N -1.898 2.898 8.780 0.764 -0.484 1.955 CE2 ZHH 6 ZHH CZ CZ C 0 1 Y N N -1.679 1.745 9.515 1.800 -1.079 2.676 CZ ZHH 7 ZHH O1 O1 O 0 1 N N N -2.750 1.120 10.225 1.759 -1.098 4.036 O1 ZHH 8 ZHH CF1 CF1 C 0 1 N N N -3.212 1.683 11.448 2.851 -1.722 4.710 CF1 ZHH 9 ZHH CE1 CE1 C 0 1 Y N N -0.413 1.201 9.597 2.878 -1.652 2.002 CE1 ZHH 10 ZHH CD1 CD1 C 0 1 Y N N 0.637 1.782 8.915 2.921 -1.631 0.608 CD1 ZHH 11 ZHH HN21 1HN2 H 0 0 N N N 2.301 3.815 4.311 2.244 -2.054 -4.132 HN21 ZHH 12 ZHH HN22 2HN2 H 0 0 N N N 2.974 4.627 5.557 0.500 -2.103 -4.226 HN22 ZHH 13 ZHH HA1 1HA H 0 1 N N N 0.719 4.538 5.828 1.770 -3.155 -1.938 HA1 ZHH 14 ZHH HA2 2HA H 0 1 N N N 0.828 2.742 5.671 0.214 -2.307 -1.984 HA2 ZHH 15 ZHH HB1 1HB H 0 1 N N N 2.517 2.894 7.621 2.982 -0.963 -1.936 HB1 ZHH 16 ZHH HB2 2HB H 0 1 N N N 1.841 4.537 7.884 1.461 -0.093 -1.992 HB2 ZHH 17 ZHH HD2 HD2 H 0 1 N N N -0.999 4.393 7.513 -0.005 0.002 0.008 HD2 ZHH 18 ZHH HE2 HE2 H 0 1 N N N -2.886 3.332 8.735 -0.079 -0.036 2.474 HE2 ZHH 19 ZHH HF11 1HF1 H 0 0 N N N -3.331 0.886 12.197 3.684 -1.019 4.784 HF11 ZHH 20 ZHH HF12 2HF1 H 0 0 N N N -2.481 2.421 11.811 3.160 -2.613 4.157 HF12 ZHH 21 ZHH HF13 3HF1 H 0 0 N N N -4.181 2.177 11.281 2.531 -2.011 5.714 HF13 ZHH 22 ZHH HE1 HE1 H 0 1 N N N -0.244 0.319 10.196 3.689 -2.116 2.558 HE1 ZHH 23 ZHH HD1 HD1 H 0 1 N N N 1.619 1.335 8.961 3.766 -2.080 0.092 HD1 ZHH 24 # 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 ZHH N2 CA SING N N 1 ZHH N2 HN21 SING N N 2 ZHH N2 HN22 SING N N 3 ZHH CA CB SING N N 4 ZHH CA HA1 SING N N 5 ZHH CA HA2 SING N N 6 ZHH CB CG SING N N 7 ZHH CB HB1 SING N N 8 ZHH CB HB2 SING N N 9 ZHH CG CD2 DOUB Y N 10 ZHH CG CD1 SING Y N 11 ZHH CD2 CE2 SING Y N 12 ZHH CD2 HD2 SING N N 13 ZHH CE2 CZ DOUB Y N 14 ZHH CE2 HE2 SING N N 15 ZHH CZ O1 SING N N 16 ZHH CZ CE1 SING Y N 17 ZHH O1 CF1 SING N N 18 ZHH CF1 HF11 SING N N 19 ZHH CF1 HF12 SING N N 20 ZHH CF1 HF13 SING N N 21 ZHH CE1 CD1 DOUB Y N 22 ZHH CE1 HE1 SING N N 23 ZHH CD1 HD1 SING N N 24 # 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 ZHH SMILES ACDLabs 10.04 "O(c1ccc(cc1)CCN)C" ZHH SMILES_CANONICAL CACTVS 3.341 "COc1ccc(CCN)cc1" ZHH SMILES CACTVS 3.341 "COc1ccc(CCN)cc1" ZHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CCN" ZHH SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CCN" ZHH InChI InChI 1.03 "InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3" ZHH InChIKey InChI 1.03 LTPVSOCPYWDIFU-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 ZHH "SYSTEMATIC NAME" ACDLabs 10.04 "2-(4-methoxyphenyl)ethanamine" ZHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-methoxyphenyl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZHH "Create component" 2006-10-27 EBI ZHH "Modify descriptor" 2011-06-04 RCSB #