data_PZM # _chem_comp.id PZM _chem_comp.name "1-(4-METHOXYPHENYL)METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms P-METHOXYBENZYLAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 137.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZM _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 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 PZM N1 N1 N 0 1 N N N 53.873 22.330 28.252 3.454 0.325 -0.829 N1 PZM 1 PZM CB CB C 0 1 N N N 52.495 21.804 28.406 2.816 0.191 0.487 CB PZM 2 PZM CG CG C 0 1 Y N N 51.617 22.308 29.514 1.331 0.007 0.310 CG PZM 3 PZM CD1 CD1 C 0 1 Y N N 50.417 22.992 29.256 0.804 -1.265 0.181 CD1 PZM 4 PZM CE1 CE1 C 0 1 Y N N 49.577 23.496 30.303 -0.557 -1.437 0.018 CE1 PZM 5 PZM CZ CZ C 0 1 Y N N 49.926 23.339 31.658 -1.395 -0.331 -0.017 CZ PZM 6 PZM CE2 CE2 C 0 1 Y N N 51.092 22.696 31.991 -0.863 0.944 0.106 CE2 PZM 7 PZM CD2 CD2 C 0 1 Y N N 52.026 22.139 30.816 0.498 1.110 0.275 CD2 PZM 8 PZM O1 O1 O 0 1 N N N 49.137 23.845 32.726 -2.734 -0.498 -0.177 O1 PZM 9 PZM CF1 CF1 C 0 1 N N N 48.452 25.064 32.533 -3.316 0.808 -0.173 CF1 PZM 10 PZM HN11 1HN1 H 0 0 N N N 53.947 23.212 28.718 4.442 0.446 -0.662 HN11 PZM 11 PZM HN12 2HN1 H 0 0 N N N 54.078 22.448 27.281 3.345 -0.563 -1.296 HN12 PZM 12 PZM HB1 1HB H 0 1 N N N 52.649 20.745 28.659 3.003 1.090 1.075 HB1 PZM 13 PZM HB2 2HB H 0 1 N N N 51.971 22.044 27.469 3.230 -0.674 1.005 HB2 PZM 14 PZM HD1 HD1 H 0 1 N N N 50.116 23.144 28.230 1.457 -2.125 0.209 HD1 PZM 15 PZM HE1 HE1 H 0 1 N N N 48.660 24.005 30.048 -0.968 -2.430 -0.082 HE1 PZM 16 PZM HE2 HE2 H 0 1 N N N 51.374 22.568 33.026 -1.513 1.806 0.079 HE2 PZM 17 PZM HD2 HD2 H 0 1 N N N 52.958 21.641 31.041 0.912 2.102 0.375 HD2 PZM 18 PZM HF11 1HF1 H 0 0 N N N 47.489 24.869 32.039 -2.898 1.395 -0.990 HF11 PZM 19 PZM HF12 2HF1 H 0 0 N N N 49.059 25.730 31.903 -4.395 0.725 -0.299 HF12 PZM 20 PZM HF13 3HF1 H 0 0 N N N 48.274 25.543 33.507 -3.098 1.299 0.776 HF13 PZM 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 PZM N1 CB SING N N 1 PZM N1 HN11 SING N N 2 PZM N1 HN12 SING N N 3 PZM CB CG SING N N 4 PZM CB HB1 SING N N 5 PZM CB HB2 SING N N 6 PZM CG CD1 DOUB Y N 7 PZM CG CD2 SING Y N 8 PZM CD1 CE1 SING Y N 9 PZM CD1 HD1 SING N N 10 PZM CE1 CZ DOUB Y N 11 PZM CE1 HE1 SING N N 12 PZM CZ CE2 SING Y N 13 PZM CZ O1 SING N N 14 PZM CE2 CD2 DOUB Y N 15 PZM CE2 HE2 SING N N 16 PZM CD2 HD2 SING N N 17 PZM O1 CF1 SING N N 18 PZM CF1 HF11 SING N N 19 PZM CF1 HF12 SING N N 20 PZM CF1 HF13 SING N N 21 # # 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 PZM SMILES ACDLabs 10.04 "O(c1ccc(cc1)CN)C" PZM SMILES_CANONICAL CACTVS 3.341 "COc1ccc(CN)cc1" PZM SMILES CACTVS 3.341 "COc1ccc(CN)cc1" PZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CN" PZM SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CN" PZM InChI InChI 1.03 "InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3" PZM InChIKey InChI 1.03 IDPURXSQCKYKIJ-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 PZM "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-methoxyphenyl)methanamine" PZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-methoxyphenyl)methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZM "Create component" 2006-07-24 RCSB PZM "Modify descriptor" 2011-06-04 RCSB PZM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PZM _pdbx_chem_comp_synonyms.name P-METHOXYBENZYLAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##