data_PZH # _chem_comp.id PZH _chem_comp.name "1-(4-BROMOPHENYL)METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Br N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-BROMOBENZYLAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 186.049 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZH _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 PZH N1 N1 N 0 1 N N N 20.366 14.197 30.564 -4.362 -0.006 0.898 N1 PZH 1 PZH CB CB C 0 1 N N N 21.803 14.331 30.270 -3.754 -0.025 -0.440 CB PZH 2 PZH CG CG C 0 1 Y N N 22.272 15.454 29.405 -2.253 -0.018 -0.310 CG PZH 3 PZH CD1 CD1 C 0 1 Y N N 22.927 16.565 29.946 -1.560 -1.212 -0.232 CD1 PZH 4 PZH CE1 CE1 C 0 1 Y N N 23.360 17.661 29.132 -0.183 -1.205 -0.112 CE1 PZH 5 PZH CZ CZ C 0 1 Y N N 23.116 17.711 27.761 0.502 -0.004 -0.072 CZ PZH 6 PZH CE2 CE2 C 0 1 Y N N 22.471 16.665 27.144 -0.192 1.190 -0.151 CE2 PZH 7 PZH CD2 CD2 C 0 1 Y N N 21.988 15.424 28.055 -1.568 1.183 -0.275 CD2 PZH 8 PZH BR BR BR 0 0 N N N 23.533 18.897 26.986 2.386 0.005 0.090 BR PZH 9 PZH HN11 1HN1 H 0 0 N N N 19.874 14.980 30.184 -4.130 0.886 1.309 HN11 PZH 10 PZH HN12 2HN1 H 0 0 N N N 20.229 14.167 31.554 -5.361 -0.012 0.762 HN12 PZH 11 PZH HB1 1HB H 0 1 N N N 22.040 13.429 29.687 -4.069 -0.925 -0.969 HB1 PZH 12 PZH HB2 2HB H 0 1 N N N 22.306 14.458 31.240 -4.075 0.855 -0.997 HB2 PZH 13 PZH HD1 HD1 H 0 1 N N N 23.112 16.597 31.010 -2.095 -2.149 -0.263 HD1 PZH 14 PZH HE1 HE1 H 0 1 N N N 23.894 18.477 29.597 0.358 -2.138 -0.051 HE1 PZH 15 PZH HE2 HE2 H 0 1 N N N 22.293 16.674 26.079 0.343 2.128 -0.119 HE2 PZH 16 PZH HD2 HD2 H 0 1 N N N 21.456 14.591 27.619 -2.110 2.115 -0.337 HD2 PZH 17 # # 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 PZH N1 CB SING N N 1 PZH N1 HN11 SING N N 2 PZH N1 HN12 SING N N 3 PZH CB CG SING N N 4 PZH CB HB1 SING N N 5 PZH CB HB2 SING N N 6 PZH CG CD1 DOUB Y N 7 PZH CG CD2 SING Y N 8 PZH CD1 CE1 SING Y N 9 PZH CD1 HD1 SING N N 10 PZH CE1 CZ DOUB Y N 11 PZH CE1 HE1 SING N N 12 PZH CZ CE2 SING Y N 13 PZH CZ BR SING N N 14 PZH CE2 CD2 DOUB Y N 15 PZH CE2 HE2 SING N N 16 PZH CD2 HD2 SING N N 17 # # 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 PZH SMILES ACDLabs 10.04 "Brc1ccc(cc1)CN" PZH SMILES_CANONICAL CACTVS 3.341 "NCc1ccc(Br)cc1" PZH SMILES CACTVS 3.341 "NCc1ccc(Br)cc1" PZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN)Br" PZH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN)Br" PZH InChI InChI 1.03 "InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2" PZH InChIKey InChI 1.03 XRNVSPDQTPVECU-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 PZH "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-bromophenyl)methanamine" PZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-bromophenyl)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 PZH "Create component" 2006-07-21 RCSB PZH "Modify descriptor" 2011-06-04 RCSB PZH "Initial release" 2014-03-19 RCSB PZH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PZH _pdbx_chem_comp_synonyms.name 4-BROMOBENZYLAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##