data_GJZ # _chem_comp.id GJZ _chem_comp.name "(1R,2S)-2-phenylcyclopropanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 133.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJZ _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 3MDR _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 GJZ N1 N1 N 0 1 N N N 27.232 1.134 1.183 3.426 0.641 0.627 N1 GJZ 1 GJZ C2 C2 C 0 1 N N S 28.477 1.249 -0.941 1.187 0.297 -0.575 C2 GJZ 2 GJZ C3 C3 C 0 1 N N R 27.710 0.399 0.015 2.180 -0.128 0.508 C3 GJZ 3 GJZ C4 C4 C 0 1 N N N 29.088 -0.013 -0.395 1.998 -0.990 -0.743 C4 GJZ 4 GJZ C5 C5 C 0 1 Y N N 28.246 1.545 -2.376 -0.281 0.159 -0.266 C5 GJZ 5 GJZ C6 C6 C 0 1 Y N N 27.109 1.168 -3.084 -1.098 1.274 -0.280 C6 GJZ 6 GJZ C7 C7 C 0 1 Y N N 29.190 2.348 -3.004 -0.812 -1.084 0.025 C7 GJZ 7 GJZ C8 C8 C 0 1 Y N N 26.951 1.546 -4.427 -2.445 1.147 0.004 C8 GJZ 8 GJZ C9 C9 C 0 1 Y N N 29.037 2.739 -4.340 -2.159 -1.210 0.309 C9 GJZ 9 GJZ C10 C10 C 0 1 Y N N 27.920 2.339 -5.068 -2.975 -0.094 0.300 C10 GJZ 10 GJZ HN1 HN1 H 0 1 N N N 26.728 0.514 1.784 4.006 0.278 1.369 HN1 GJZ 11 GJZ HN1A HN1A H 0 0 N N N 28.012 1.517 1.678 3.926 0.656 -0.249 HN1A GJZ 12 GJZ H2 H2 H 0 1 N N N 28.711 2.323 -0.973 1.458 1.148 -1.200 H2 GJZ 13 GJZ H3 H3 H 0 1 N N N 26.820 -0.241 0.108 1.771 -0.508 1.445 H3 GJZ 14 GJZ H4 H4 H 0 1 N N N 29.451 -0.919 -0.902 1.469 -1.936 -0.630 H4 GJZ 15 GJZ H4A H4A H 0 1 N N N 30.000 -0.177 0.197 2.802 -0.985 -1.478 H4A GJZ 16 GJZ H6 H6 H 0 1 N N N 26.344 0.581 -2.598 -0.684 2.244 -0.512 H6 GJZ 17 GJZ H7 H7 H 0 1 N N N 30.058 2.677 -2.452 -0.175 -1.955 0.032 H7 GJZ 18 GJZ H8 H8 H 0 1 N N N 26.077 1.225 -4.973 -3.083 2.019 -0.006 H8 GJZ 19 GJZ H9 H9 H 0 1 N N N 29.790 3.355 -4.808 -2.574 -2.181 0.536 H9 GJZ 20 GJZ H10 H10 H 0 1 N N N 27.800 2.631 -6.101 -4.028 -0.193 0.522 H10 GJZ 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 GJZ N1 C3 SING N N 1 GJZ C2 C3 SING N N 2 GJZ C2 C4 SING N N 3 GJZ C2 C5 SING N N 4 GJZ C3 C4 SING N N 5 GJZ C5 C6 DOUB Y N 6 GJZ C5 C7 SING Y N 7 GJZ C6 C8 SING Y N 8 GJZ C7 C9 DOUB Y N 9 GJZ C8 C10 DOUB Y N 10 GJZ C9 C10 SING Y N 11 GJZ N1 HN1 SING N N 12 GJZ N1 HN1A SING N N 13 GJZ C2 H2 SING N N 14 GJZ C3 H3 SING N N 15 GJZ C4 H4 SING N N 16 GJZ C4 H4A SING N N 17 GJZ C6 H6 SING N N 18 GJZ C7 H7 SING N N 19 GJZ C8 H8 SING N N 20 GJZ C9 H9 SING N N 21 GJZ C10 H10 SING N N 22 # 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 GJZ SMILES ACDLabs 12.01 "c1cccc(c1)C2CC2N" GJZ SMILES_CANONICAL CACTVS 3.370 "N[C@@H]1C[C@H]1c2ccccc2" GJZ SMILES CACTVS 3.370 "N[CH]1C[CH]1c2ccccc2" GJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[C@@H]2C[C@H]2N" GJZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2CC2N" GJZ InChI InChI 1.03 "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1" GJZ InChIKey InChI 1.03 AELCINSCMGFISI-DTWKUNHWSA-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 GJZ "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-2-phenylcyclopropanamine" GJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,2S)-2-phenylcyclopropan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GJZ "Create component" 2010-04-01 RCSB GJZ "Modify aromatic_flag" 2011-06-04 RCSB GJZ "Modify descriptor" 2011-06-04 RCSB #