data_RSK # _chem_comp.id RSK _chem_comp.name "(1S,2R)-1,2-diphenylethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-03 _chem_comp.pdbx_modified_date 2017-10-06 _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 212.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSK _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 5XF5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 RSK N1 N1 N 0 1 N N N -27.595 -46.625 46.640 0.058 1.435 -1.195 N1 RSK 1 RSK C8 C1 C 0 1 N N S -28.459 -46.667 45.453 0.398 0.117 -0.642 C8 RSK 2 RSK C9 C2 C 0 1 Y N N -27.594 -46.348 44.281 1.873 0.067 -0.335 C9 RSK 3 RSK C14 C3 C 0 1 Y N N -26.296 -46.868 44.175 2.596 -1.080 -0.604 C14 RSK 4 RSK C13 C4 C 0 1 Y N N -25.496 -46.551 43.077 3.948 -1.126 -0.322 C13 RSK 5 RSK C12 C5 C 0 1 Y N N -25.983 -45.710 42.079 4.578 -0.026 0.228 C12 RSK 6 RSK C11 C6 C 0 1 Y N N -27.270 -45.186 42.180 3.855 1.121 0.497 C11 RSK 7 RSK C10 C7 C 0 1 Y N N -28.070 -45.504 43.277 2.503 1.170 0.210 C10 RSK 8 RSK C1 C8 C 0 1 N N R -29.167 -48.021 45.259 -0.398 -0.118 0.643 C1 RSK 9 RSK C2 C9 C 0 1 Y N N -29.756 -48.438 46.570 -1.873 -0.067 0.336 C2 RSK 10 RSK C7 C10 C 0 1 Y N N -31.000 -47.953 46.981 -2.596 1.080 0.605 C7 RSK 11 RSK C6 C11 C 0 1 Y N N -31.537 -48.341 48.209 -3.949 1.126 0.324 C6 RSK 12 RSK C5 C12 C 0 1 Y N N -30.835 -49.211 49.041 -4.578 0.025 -0.227 C5 RSK 13 RSK C4 C13 C 0 1 Y N N -29.592 -49.695 48.643 -3.855 -1.122 -0.496 C4 RSK 14 RSK C3 C14 C 0 1 Y N N -29.054 -49.309 47.414 -2.501 -1.166 -0.219 C3 RSK 15 RSK N2 N2 N 0 1 N N N -30.189 -48.012 44.183 -0.058 -1.435 1.196 N2 RSK 16 RSK H1 H1 H 0 1 N N N -28.136 -46.834 47.454 -0.913 1.472 -1.469 H1 RSK 17 RSK H2 H2 H 0 1 N N N -26.863 -47.300 46.544 0.277 2.170 -0.539 H2 RSK 18 RSK H4 H4 H 0 1 N N N -29.231 -45.888 45.544 0.152 -0.657 -1.369 H4 RSK 19 RSK H5 H5 H 0 1 N N N -25.913 -47.518 44.948 2.104 -1.940 -1.034 H5 RSK 20 RSK H6 H6 H 0 1 N N N -24.498 -46.958 43.001 4.513 -2.023 -0.532 H6 RSK 21 RSK H7 H7 H 0 1 N N N -25.364 -45.465 41.229 5.634 -0.064 0.453 H7 RSK 22 RSK H8 H8 H 0 1 N N N -27.649 -44.533 41.408 4.346 1.981 0.928 H8 RSK 23 RSK H9 H9 H 0 1 N N N -29.066 -45.094 43.350 1.938 2.066 0.420 H9 RSK 24 RSK H10 H10 H 0 1 N N N -28.396 -48.757 44.988 -0.152 0.656 1.370 H10 RSK 25 RSK H11 H11 H 0 1 N N N -31.549 -47.274 46.345 -2.105 1.939 1.036 H11 RSK 26 RSK H12 H12 H 0 1 N N N -32.502 -47.965 48.516 -4.514 2.022 0.535 H12 RSK 27 RSK H13 H13 H 0 1 N N N -31.254 -49.509 49.991 -5.635 0.061 -0.446 H13 RSK 28 RSK H14 H14 H 0 1 N N N -29.044 -50.369 49.285 -4.347 -1.982 -0.926 H14 RSK 29 RSK H15 H15 H 0 1 N N N -28.088 -49.685 47.111 -1.935 -2.061 -0.434 H15 RSK 30 RSK H16 H16 H 0 1 N N N -30.607 -48.918 44.112 -0.277 -2.170 0.541 H16 RSK 31 RSK H17 H17 H 0 1 N N N -30.894 -47.336 44.398 0.912 -1.473 1.470 H17 RSK 32 # 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 RSK C12 C11 DOUB Y N 1 RSK C12 C13 SING Y N 2 RSK C11 C10 SING Y N 3 RSK C13 C14 DOUB Y N 4 RSK C10 C9 DOUB Y N 5 RSK C14 C9 SING Y N 6 RSK N2 C1 SING N N 7 RSK C9 C8 SING N N 8 RSK C1 C8 SING N N 9 RSK C1 C2 SING N N 10 RSK C8 N1 SING N N 11 RSK C2 C7 DOUB Y N 12 RSK C2 C3 SING Y N 13 RSK C7 C6 SING Y N 14 RSK C3 C4 DOUB Y N 15 RSK C6 C5 DOUB Y N 16 RSK C4 C5 SING Y N 17 RSK N1 H1 SING N N 18 RSK N1 H2 SING N N 19 RSK C8 H4 SING N N 20 RSK C14 H5 SING N N 21 RSK C13 H6 SING N N 22 RSK C12 H7 SING N N 23 RSK C11 H8 SING N N 24 RSK C10 H9 SING N N 25 RSK C1 H10 SING N N 26 RSK C7 H11 SING N N 27 RSK C6 H12 SING N N 28 RSK C5 H13 SING N N 29 RSK C4 H14 SING N N 30 RSK C3 H15 SING N N 31 RSK N2 H16 SING N N 32 RSK N2 H17 SING N N 33 # 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 RSK InChI InChI 1.03 "InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14+" RSK InChIKey InChI 1.03 PONXTPCRRASWKW-OKILXGFUSA-N RSK SMILES_CANONICAL CACTVS 3.385 "N[C@H]([C@H](N)c1ccccc1)c2ccccc2" RSK SMILES CACTVS 3.385 "N[CH]([CH](N)c1ccccc1)c2ccccc2" RSK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H]([C@H](c2ccccc2)N)N" RSK SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(C(c2ccccc2)N)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 RSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S,2R)-1,2-diphenylethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RSK "Create component" 2015-09-03 PDBJ RSK "Modify model coordinates code" 2017-10-04 PDBJ RSK "Initial release" 2017-10-11 RCSB #