data_98B # _chem_comp.id 98B _chem_comp.name "(1S)-1-phenylethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2016-04-01 _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 121.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 98B _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 4YJF _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 98B N N1 N 0 1 N N N 24.215 50.456 8.158 2.286 -0.774 0.888 N 98B 1 98B C C1 C 0 1 N N S 23.085 50.124 9.008 1.678 0.392 0.233 C 98B 2 98B C7 C2 C 0 1 N N N 23.100 48.638 9.392 2.283 0.566 -1.161 C7 98B 3 98B C1 C3 C 0 1 Y N N 22.996 51.030 10.194 0.191 0.181 0.113 C1 98B 4 98B C2 C4 C 0 1 Y N N 23.317 52.379 10.054 -0.307 -1.066 -0.215 C2 98B 5 98B C3 C5 C 0 1 Y N N 23.196 53.239 11.153 -1.671 -1.259 -0.325 C3 98B 6 98B C4 C6 C 0 1 Y N N 22.742 52.768 12.390 -2.538 -0.205 -0.106 C4 98B 7 98B C5 C7 C 0 1 Y N N 22.414 51.430 12.524 -2.041 1.042 0.223 C5 98B 8 98B C6 C8 C 0 1 Y N N 22.541 50.569 11.431 -0.676 1.234 0.337 C6 98B 9 98B H1 H1 H 0 1 N N N 24.182 51.427 7.923 1.951 -0.873 1.835 H1 98B 10 98B H2 H2 H 0 1 N N N 25.067 50.260 8.644 2.121 -1.615 0.356 H2 98B 11 98B H4 H4 H 0 1 N N N 22.171 50.283 8.416 1.872 1.285 0.828 H4 98B 12 98B H5 H5 H 0 1 N N N 22.235 48.416 10.034 2.089 -0.327 -1.755 H5 98B 13 98B H6 H6 H 0 1 N N N 23.048 48.024 8.481 1.832 1.431 -1.647 H6 98B 14 98B H7 H7 H 0 1 N N N 24.028 48.409 9.936 3.359 0.718 -1.074 H7 98B 15 98B H8 H8 H 0 1 N N N 23.658 52.760 9.102 0.371 -1.890 -0.385 H8 98B 16 98B H9 H9 H 0 1 N N N 23.457 54.281 11.044 -2.059 -2.233 -0.582 H9 98B 17 98B H10 H10 H 0 1 N N N 22.649 53.440 13.230 -3.604 -0.355 -0.193 H10 98B 18 98B H11 H11 H 0 1 N N N 22.060 51.052 13.472 -2.718 1.866 0.393 H11 98B 19 98B H12 H12 H 0 1 N N N 22.282 49.527 11.545 -0.288 2.208 0.598 H12 98B 20 # 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 98B N C SING N N 1 98B C C7 SING N N 2 98B C C1 SING N N 3 98B C2 C1 DOUB Y N 4 98B C2 C3 SING Y N 5 98B C1 C6 SING Y N 6 98B C3 C4 DOUB Y N 7 98B C6 C5 DOUB Y N 8 98B C4 C5 SING Y N 9 98B N H1 SING N N 10 98B N H2 SING N N 11 98B C H4 SING N N 12 98B C7 H5 SING N N 13 98B C7 H6 SING N N 14 98B C7 H7 SING N N 15 98B C2 H8 SING N N 16 98B C3 H9 SING N N 17 98B C4 H10 SING N N 18 98B C5 H11 SING N N 19 98B C6 H12 SING N N 20 # 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 98B SMILES ACDLabs 12.01 "NC(C)c1ccccc1" 98B InChI InChI 1.03 "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1" 98B InChIKey InChI 1.03 RQEUFEKYXDPUSK-ZETCQYMHSA-N 98B SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)c1ccccc1" 98B SMILES CACTVS 3.385 "C[CH](N)c1ccccc1" 98B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1ccccc1)N" 98B SMILES "OpenEye OEToolkits" 1.9.2 "CC(c1ccccc1)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 98B "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-phenylethanamine" 98B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-1-phenylethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 98B "Create component" 2015-03-04 RCSB 98B "Initial release" 2016-04-06 RCSB #