data_6M6 # _chem_comp.id 6M6 _chem_comp.name "S-[(2-phenylethyl)carbamothioyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H16 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-05 _chem_comp.pdbx_modified_date 2016-10-07 _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 284.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6M6 _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 5JCU _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 6M6 SG S1 S 0 1 N N N 89.247 17.713 23.927 1.930 -1.219 -0.433 SG 6M6 1 6M6 CB C1 C 0 1 N N N 90.404 18.455 25.088 3.122 0.096 -0.081 CB 6M6 2 6M6 CA C2 C 0 1 N N R 90.173 19.965 25.240 4.543 -0.443 -0.255 CA 6M6 3 6M6 C C3 C 0 1 N N N 91.170 20.378 26.320 5.536 0.652 0.037 C 6M6 4 6M6 O O1 O 0 1 N N N 92.334 20.610 26.033 6.086 0.697 1.112 O 6M6 5 6M6 N N1 N 0 1 N N N 90.393 20.734 24.021 4.760 -1.561 0.673 N 6M6 6 6M6 C01 C4 C 0 1 N N N 86.122 20.176 24.694 -2.011 -0.250 -0.098 C01 6M6 7 6M6 C03 C5 C 0 1 N N N 85.226 20.441 23.486 -3.194 -1.189 -0.344 C03 6M6 8 6M6 C07 C6 C 0 1 Y N N 84.635 19.129 23.080 -4.483 -0.442 -0.113 C07 6M6 9 6M6 N01 N2 N 0 1 N N N 87.345 19.478 24.272 -0.758 -0.976 -0.322 N01 6M6 10 6M6 S01 S2 S 0 1 N N N 86.839 17.193 25.551 0.459 1.301 0.300 S01 6M6 11 6M6 C02 C7 C 0 1 N N N 87.650 18.211 24.647 0.423 -0.347 -0.163 C02 6M6 12 6M6 C08 C8 C 0 1 Y N N 83.414 18.707 23.615 -5.092 0.224 -1.160 C08 6M6 13 6M6 C09 C9 C 0 1 Y N N 82.863 17.487 23.238 -6.274 0.910 -0.949 C09 6M6 14 6M6 C04 C10 C 0 1 Y N N 83.539 16.680 22.319 -6.847 0.928 0.309 C04 6M6 15 6M6 C05 C11 C 0 1 Y N N 84.758 17.097 21.785 -6.238 0.262 1.356 C05 6M6 16 6M6 C06 C12 C 0 1 Y N N 85.315 18.322 22.159 -5.059 -0.429 1.143 C06 6M6 17 6M6 HB2 H1 H 0 1 N N N 90.279 17.975 26.070 2.962 0.926 -0.770 HB2 6M6 18 6M6 HB3 H2 H 0 1 N N N 91.429 18.287 24.725 2.989 0.444 0.943 HB3 6M6 19 6M6 HA H3 H 0 1 N N N 89.151 20.134 25.611 4.677 -0.791 -1.280 HA 6M6 20 6M6 OXT OXT O 0 1 N Y N 90.858 20.462 27.300 5.809 1.577 -0.896 OXT 6M6 21 6M6 H H5 H 0 1 N N N 90.223 21.703 24.202 4.641 -1.265 1.630 H 6M6 22 6M6 H2 H6 H 0 1 N Y N 91.338 20.613 23.716 4.149 -2.335 0.456 H2 6M6 23 6M6 H8 H8 H 0 1 N N N 86.393 21.133 25.163 -2.069 0.595 -0.784 H8 6M6 24 6M6 H9 H9 H 0 1 N N N 85.579 19.553 25.420 -2.042 0.113 0.929 H9 6M6 25 6M6 H10 H10 H 0 1 N N N 85.820 20.859 22.660 -3.163 -1.552 -1.371 H10 6M6 26 6M6 H11 H11 H 0 1 N N N 84.427 21.147 23.757 -3.136 -2.034 0.342 H11 6M6 27 6M6 H12 H12 H 0 1 N N N 87.986 19.963 23.677 -0.778 -1.910 -0.584 H12 6M6 28 6M6 H13 H13 H 0 1 N N N 82.895 19.333 24.326 -4.644 0.210 -2.143 H13 6M6 29 6M6 H14 H14 H 0 1 N N N 81.919 17.165 23.653 -6.750 1.431 -1.766 H14 6M6 30 6M6 H15 H15 H 0 1 N N N 83.117 15.732 22.022 -7.770 1.464 0.474 H15 6M6 31 6M6 H16 H16 H 0 1 N N N 85.276 16.467 21.076 -6.688 0.272 2.338 H16 6M6 32 6M6 H17 H17 H 0 1 N N N 86.259 18.643 21.743 -4.583 -0.950 1.961 H17 6M6 33 6M6 HXT HXT H 0 1 N Y N 91.591 20.725 27.845 6.453 2.260 -0.662 HXT 6M6 34 # 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 6M6 C05 C06 DOUB Y N 1 6M6 C05 C04 SING Y N 2 6M6 C06 C07 SING Y N 3 6M6 C04 C09 DOUB Y N 4 6M6 C07 C03 SING N N 5 6M6 C07 C08 DOUB Y N 6 6M6 C09 C08 SING Y N 7 6M6 C03 C01 SING N N 8 6M6 SG C02 SING N N 9 6M6 SG CB SING N N 10 6M6 N CA SING N N 11 6M6 N01 C02 SING N N 12 6M6 N01 C01 SING N N 13 6M6 C02 S01 DOUB N N 14 6M6 CB CA SING N N 15 6M6 CA C SING N N 16 6M6 O C DOUB N N 17 6M6 CB HB2 SING N N 18 6M6 CB HB3 SING N N 19 6M6 CA HA SING N N 20 6M6 C OXT SING N N 21 6M6 N H SING N N 22 6M6 N H2 SING N N 23 6M6 C01 H8 SING N N 24 6M6 C01 H9 SING N N 25 6M6 C03 H10 SING N N 26 6M6 C03 H11 SING N N 27 6M6 N01 H12 SING N N 28 6M6 C08 H13 SING N N 29 6M6 C09 H14 SING N N 30 6M6 C04 H15 SING N N 31 6M6 C05 H16 SING N N 32 6M6 C06 H17 SING N N 33 6M6 OXT HXT SING N N 34 # 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 6M6 SMILES ACDLabs 12.01 "S(C(NCCc1ccccc1)=S)CC(C(O)=O)N" 6M6 InChI InChI 1.03 "InChI=1S/C12H16N2O2S2/c13-10(11(15)16)8-18-12(17)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1" 6M6 InChIKey InChI 1.03 FWNOABWJBHBVKJ-JTQLQIEISA-N 6M6 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSC(=S)NCCc1ccccc1)C(O)=O" 6M6 SMILES CACTVS 3.385 "N[CH](CSC(=S)NCCc1ccccc1)C(O)=O" 6M6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CCNC(=S)SC[C@@H](C(=O)O)N" 6M6 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CCNC(=S)SCC(C(=O)O)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 6M6 "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(2-phenylethyl)carbamothioyl]-L-cysteine" 6M6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2-azanyl-3-(2-phenylethylcarbamothioylsulfanyl)propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6M6 "Create component" 2016-05-05 RCSB 6M6 "Modify parent residue" 2016-05-05 RCSB 6M6 "Initial release" 2016-10-12 RCSB #