data_QSC # _chem_comp.id QSC _chem_comp.name "(1R)-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 2011-12-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 QSC _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 3UQQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 QSC CAE CAE C 0 1 N N N N N N -22.642 6.535 72.310 2.269 0.548 1.180 CAE QSC 1 QSC CAT CAT C 0 1 Y N N N N N -20.678 3.152 69.483 -2.548 -0.202 0.093 CAT QSC 2 QSC CAY CAY C 0 1 Y N N N N N -20.037 3.239 70.735 -2.044 1.042 -0.235 CAY QSC 3 QSC CAZ CAZ C 0 1 Y N N N N N -21.986 3.674 69.234 -1.687 -1.259 0.322 CAZ QSC 4 QSC CBE CBE C 0 1 Y N N N N N -20.731 3.853 71.775 -0.678 1.230 -0.335 CBE QSC 5 QSC CBF CBF C 0 1 Y N N N N N -22.658 4.321 70.263 -0.321 -1.071 0.221 CBF QSC 6 QSC NBR NBR N 0 1 N N N Y Y N -24.044 4.463 72.645 2.280 -0.790 -0.871 NBR QSC 7 QSC CCI CCI C 0 1 Y N N N N N -22.001 4.388 71.511 0.183 0.173 -0.108 CCI QSC 8 QSC CCL CCL C 0 1 N N R N N N -22.689 5.043 72.641 1.672 0.378 -0.219 CCL QSC 9 QSC HAE HAE H 0 1 N N N N N N -21.599 6.883 72.329 1.818 1.414 1.664 HAE QSC 10 QSC HAEA HAEA H 0 0 N N N N N N -23.066 6.702 71.309 2.068 -0.345 1.772 HAEA QSC 11 QSC HAEB HAEB H 0 0 N N N N N N -23.228 7.094 73.054 3.346 0.696 1.100 HAEB QSC 12 QSC HAT HAT H 0 1 N N N N N N -20.156 2.667 68.671 -3.615 -0.348 0.176 HAT QSC 13 QSC HAY HAY H 0 1 N N N N N N -19.043 2.844 70.883 -2.717 1.867 -0.414 HAY QSC 14 QSC HAZ HAZ H 0 1 N N N N N N -22.444 3.567 68.262 -2.081 -2.231 0.579 HAZ QSC 15 QSC HBE HBE H 0 1 N N N N N N -20.301 3.916 72.764 -0.284 2.202 -0.592 HBE QSC 16 QSC HBF HBF H 0 1 N N N N N N -23.637 4.753 70.116 0.352 -1.897 0.399 HBF QSC 17 QSC HNBR HNBR H 0 0 N N N Y Y N -23.990 3.490 72.869 1.856 -0.962 -1.771 HNBR QSC 18 QSC HCL HCL H 0 1 N N N N N N -22.169 4.845 73.590 1.873 1.270 -0.811 HCL QSC 19 QSC H2 H2 H 0 1 N Y N Y Y N -24.605 4.931 73.328 3.279 -0.677 -0.957 H2 QSC 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 QSC CAE CCL SING N N 1 QSC CAT CAY DOUB Y N 2 QSC CAT CAZ SING Y N 3 QSC CAY CBE SING Y N 4 QSC CAZ CBF DOUB Y N 5 QSC CBE CCI DOUB Y N 6 QSC CBF CCI SING Y N 7 QSC NBR CCL SING N N 8 QSC CCI CCL SING N N 9 QSC CAE HAE SING N N 10 QSC CAE HAEA SING N N 11 QSC CAE HAEB SING N N 12 QSC CAT HAT SING N N 13 QSC CAY HAY SING N N 14 QSC CAZ HAZ SING N N 15 QSC CBE HBE SING N N 16 QSC CBF HBF SING N N 17 QSC NBR HNBR SING N N 18 QSC CCL HCL SING N N 19 QSC NBR H2 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 QSC SMILES ACDLabs 12.01 "NC(c1ccccc1)C" QSC InChI InChI 1.03 "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1" QSC InChIKey InChI 1.03 RQEUFEKYXDPUSK-SSDOTTSWSA-N QSC SMILES_CANONICAL CACTVS 3.370 "C[C@@H](N)c1ccccc1" QSC SMILES CACTVS 3.370 "C[CH](N)c1ccccc1" QSC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1ccccc1)N" QSC SMILES "OpenEye OEToolkits" 1.7.6 "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 QSC "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-phenylethanamine" QSC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-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 QSC "Create component" 2011-12-22 PDBJ QSC "Initial release" 2012-11-16 RCSB QSC "Modify backbone" 2023-11-03 PDBE #