data_SSK # _chem_comp.id SSK _chem_comp.name "(1S,2S)-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 SSK _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 5XF4 _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 SSK N1 N1 N 0 1 N N N -29.486 -53.405 35.322 0.070 1.015 -1.436 N1 SSK 1 SSK C8 C1 C 0 1 N N S -28.098 -53.662 34.940 0.406 -0.182 -0.654 C8 SSK 2 SSK C9 C2 C 0 1 Y N N -27.504 -52.300 34.796 1.880 -0.180 -0.341 C9 SSK 3 SSK C14 C3 C 0 1 Y N N -27.783 -51.282 35.715 2.601 -1.358 -0.398 C14 SSK 4 SSK C13 C4 C 0 1 Y N N -27.260 -50.004 35.530 3.953 -1.357 -0.110 C13 SSK 5 SSK C12 C5 C 0 1 Y N N -26.467 -49.728 34.419 4.584 -0.176 0.235 C12 SSK 6 SSK C11 C6 C 0 1 Y N N -26.203 -50.732 33.492 3.864 1.002 0.291 C11 SSK 7 SSK C10 C7 C 0 1 Y N N -26.731 -52.008 33.672 2.513 1.002 -0.002 C10 SSK 8 SSK C1 C8 C 0 1 N N S -27.364 -54.722 35.801 -0.393 -0.179 0.651 C1 SSK 9 SSK C2 C9 C 0 1 Y N N -28.315 -55.422 36.720 -1.867 -0.181 0.337 C2 SSK 10 SSK C7 C10 C 0 1 Y N N -29.295 -56.237 36.150 -2.499 0.995 -0.018 C7 SSK 11 SSK C6 C11 C 0 1 Y N N -30.203 -56.912 36.957 -3.851 0.993 -0.305 C6 SSK 12 SSK C5 C12 C 0 1 Y N N -30.133 -56.783 38.346 -4.571 -0.185 -0.238 C5 SSK 13 SSK C4 C13 C 0 1 Y N N -29.155 -55.977 38.925 -3.938 -1.362 0.117 C4 SSK 14 SSK C3 C14 C 0 1 Y N N -28.247 -55.299 38.118 -2.585 -1.361 0.400 C3 SSK 15 SSK N2 N2 N 0 1 N N N -26.188 -54.279 36.552 -0.058 1.022 1.427 N2 SSK 16 SSK H1 H1 H 0 1 N N N -29.966 -54.274 35.441 -0.900 1.005 -1.714 H1 SSK 17 SSK H2 H2 H 0 1 N N N -29.506 -52.893 36.181 0.291 1.856 -0.924 H2 SSK 18 SSK H4 H4 H 0 1 N N N -28.131 -54.085 33.925 0.158 -1.073 -1.230 H4 SSK 19 SSK H5 H5 H 0 1 N N N -28.407 -51.488 36.572 2.107 -2.280 -0.667 H5 SSK 20 SSK H6 H6 H 0 1 N N N -27.470 -49.226 36.249 4.515 -2.277 -0.154 H6 SSK 21 SSK H7 H7 H 0 1 N N N -26.058 -48.738 34.277 5.641 -0.175 0.460 H7 SSK 22 SSK H8 H8 H 0 1 N N N -25.587 -50.521 32.631 4.359 1.925 0.556 H8 SSK 23 SSK H9 H9 H 0 1 N N N -26.541 -52.776 32.937 1.951 1.922 0.042 H9 SSK 24 SSK H10 H10 H 0 1 N N N -27.011 -55.484 35.091 -0.143 -1.068 1.231 H10 SSK 25 SSK H11 H11 H 0 1 N N N -29.348 -56.343 35.077 -1.937 1.916 -0.071 H11 SSK 26 SSK H12 H12 H 0 1 N N N -30.963 -57.536 36.510 -4.346 1.913 -0.582 H12 SSK 27 SSK H13 H13 H 0 1 N N N -30.838 -57.309 38.972 -5.627 -0.186 -0.462 H13 SSK 28 SSK H14 H14 H 0 1 N N N -29.102 -55.879 39.999 -4.500 -2.282 0.170 H14 SSK 29 SSK H15 H15 H 0 1 N N N -27.488 -54.676 38.567 -2.090 -2.281 0.673 H15 SSK 30 SSK H16 H16 H 0 1 N N N -25.808 -55.050 37.063 -0.281 1.860 0.910 H16 SSK 31 SSK H17 H17 H 0 1 N N N -25.500 -53.929 35.917 -0.524 1.016 2.322 H17 SSK 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 SSK C11 C10 DOUB Y N 1 SSK C11 C12 SING Y N 2 SSK C10 C9 SING Y N 3 SSK C12 C13 DOUB Y N 4 SSK C9 C8 SING N N 5 SSK C9 C14 DOUB Y N 6 SSK C8 N1 SING N N 7 SSK C8 C1 SING N N 8 SSK C13 C14 SING Y N 9 SSK C1 N2 SING N N 10 SSK C1 C2 SING N N 11 SSK C7 C2 DOUB Y N 12 SSK C7 C6 SING Y N 13 SSK C2 C3 SING Y N 14 SSK C6 C5 DOUB Y N 15 SSK C3 C4 DOUB Y N 16 SSK C5 C4 SING Y N 17 SSK N1 H1 SING N N 18 SSK N1 H2 SING N N 19 SSK C8 H4 SING N N 20 SSK C14 H5 SING N N 21 SSK C13 H6 SING N N 22 SSK C12 H7 SING N N 23 SSK C11 H8 SING N N 24 SSK C10 H9 SING N N 25 SSK C1 H10 SING N N 26 SSK C7 H11 SING N N 27 SSK C6 H12 SING N N 28 SSK C5 H13 SING N N 29 SSK C4 H14 SING N N 30 SSK C3 H15 SING N N 31 SSK N2 H16 SING N N 32 SSK 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 SSK SMILES ACDLabs 12.01 "NC(C(N)c1ccccc1)c2ccccc2" SSK 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-/m0/s1" SSK InChIKey InChI 1.03 PONXTPCRRASWKW-KBPBESRZSA-N SSK SMILES_CANONICAL CACTVS 3.385 "N[C@H]([C@@H](N)c1ccccc1)c2ccccc2" SSK SMILES CACTVS 3.385 "N[CH]([CH](N)c1ccccc1)c2ccccc2" SSK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@@H]([C@H](c2ccccc2)N)N" SSK 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 SSK "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-1,2-diphenylethane-1,2-diamine" SSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S,2S)-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 SSK "Create component" 2015-09-03 PDBJ SSK "Modify model coordinates code" 2017-10-04 PDBJ SSK "Initial release" 2017-10-11 RCSB #