data_C6C # _chem_comp.id C6C _chem_comp.name "S-CYCLOHEXYL THIOCYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H17 N 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 1999-07-08 _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 235.367 _chem_comp.one_letter_code C _chem_comp.three_letter_code C6C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A3U _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 C6C N N N 0 1 N N N 12.890 20.654 16.265 -2.071 1.081 -2.736 N C6C 1 C6C CA CA C 0 1 N N R 14.097 21.229 15.679 -0.743 0.639 -2.288 CA C6C 2 C6C C C C 0 1 N N N 14.933 21.874 16.761 0.045 0.142 -3.471 C C6C 3 C6C O O O 0 1 N N N 14.542 21.926 17.935 -0.525 -0.356 -4.412 O C6C 4 C6C CB CB C 0 1 N N N 13.716 22.318 14.668 -0.899 -0.489 -1.268 CB C6C 5 C6C SG SG S 0 1 N N N 12.666 23.662 15.366 0.739 -1.062 -0.745 SG C6C 6 C6C SD SD S 0 1 N N N 11.871 24.601 13.747 1.275 0.478 0.496 SD C6C 7 C6C C1 C1 C 0 1 N N N 10.136 24.114 13.843 0.618 -0.141 2.069 C1 C6C 8 C6C C2 C2 C 0 1 N N N 9.444 24.311 12.496 0.908 0.872 3.178 C2 C6C 9 C6C C3 C3 C 0 1 N N N 9.956 23.358 11.428 0.353 0.350 4.504 C3 C6C 10 C6C C4 C4 C 0 1 N N N 9.829 21.919 11.920 -1.158 0.148 4.381 C4 C6C 11 C6C C5 C5 C 0 1 N N N 10.510 21.703 13.264 -1.448 -0.865 3.272 C5 C6C 12 C6C C6 C6 C 0 1 N N N 9.976 22.669 14.287 -0.893 -0.342 1.945 C6 C6C 13 C6C OXT OXT O 0 1 N Y N 16.081 22.389 16.353 1.383 0.252 -3.480 OXT C6C 14 C6C H 1HN H 0 1 N N N 12.574 21.031 17.118 -2.565 1.394 -1.914 H C6C 15 C6C H2 2HN H 0 1 N Y N 12.359 21.340 16.802 -2.553 0.260 -3.069 H2 C6C 16 C6C HA HA H 0 1 N N N 14.669 20.414 15.176 -0.218 1.476 -1.827 HA C6C 17 C6C HB2 1HB H 0 1 N N N 14.629 22.744 14.190 -1.450 -0.123 -0.401 HB2 C6C 18 C6C HB3 2HB H 0 1 N N N 13.227 21.866 13.773 -1.445 -1.316 -1.722 HB3 C6C 19 C6C H1 H1 H 0 1 N N N 9.657 24.769 14.607 1.092 -1.091 2.312 H1 C6C 20 C6C H21 1H2 H 0 1 N N N 8.336 24.236 12.600 1.985 1.016 3.266 H21 C6C 21 C6C H22 2H2 H 0 1 N N N 9.522 25.370 12.157 0.433 1.823 2.934 H22 C6C 22 C6C H31 1H3 H 0 1 N N N 9.447 23.513 10.447 0.828 -0.600 4.748 H31 C6C 23 C6C H32 2H3 H 0 1 N N N 10.996 23.603 11.110 0.560 1.072 5.294 H32 C6C 24 C6C H41 1H4 H 0 1 N N N 8.761 21.598 11.954 -1.553 -0.223 5.326 H41 C6C 25 C6C H42 2H4 H 0 1 N N N 10.207 21.198 11.157 -1.633 1.098 4.137 H42 C6C 26 C6C H51 1H5 H 0 1 N N N 10.423 20.645 13.607 -0.973 -1.815 3.515 H51 C6C 27 C6C H52 2H5 H 0 1 N N N 11.620 21.760 13.180 -2.525 -1.009 3.184 H52 C6C 28 C6C H61 1H6 H 0 1 N N N 10.441 22.498 15.286 -1.368 0.607 1.702 H61 C6C 29 C6C H62 2H6 H 0 1 N N N 8.915 22.440 14.545 -1.100 -1.065 1.156 H62 C6C 30 C6C HXT HXT H 0 1 N Y N 16.606 22.794 17.032 1.890 -0.066 -4.239 HXT C6C 31 # 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 C6C N CA SING N N 1 C6C N H SING N N 2 C6C N H2 SING N N 3 C6C CA C SING N N 4 C6C CA CB SING N N 5 C6C CA HA SING N N 6 C6C C O DOUB N N 7 C6C C OXT SING N N 8 C6C CB SG SING N N 9 C6C CB HB2 SING N N 10 C6C CB HB3 SING N N 11 C6C SG SD SING N N 12 C6C SD C1 SING N N 13 C6C C1 C2 SING N N 14 C6C C1 C6 SING N N 15 C6C C1 H1 SING N N 16 C6C C2 C3 SING N N 17 C6C C2 H21 SING N N 18 C6C C2 H22 SING N N 19 C6C C3 C4 SING N N 20 C6C C3 H31 SING N N 21 C6C C3 H32 SING N N 22 C6C C4 C5 SING N N 23 C6C C4 H41 SING N N 24 C6C C4 H42 SING N N 25 C6C C5 C6 SING N N 26 C6C C5 H51 SING N N 27 C6C C5 H52 SING N N 28 C6C C6 H61 SING N N 29 C6C C6 H62 SING N N 30 C6C OXT HXT SING N N 31 # 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 C6C SMILES ACDLabs 10.04 "O=C(O)C(N)CSSC1CCCCC1" C6C SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSSC1CCCCC1)C(O)=O" C6C SMILES CACTVS 3.341 "N[CH](CSSC1CCCCC1)C(O)=O" C6C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)SSC[C@@H](C(=O)O)N" C6C SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)SSCC(C(=O)O)N" C6C InChI InChI 1.03 "InChI=1S/C9H17NO2S2/c10-8(9(11)12)6-13-14-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1" C6C InChIKey InChI 1.03 DYOSZCUUPLADPV-QMMMGPOBSA-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 C6C "SYSTEMATIC NAME" ACDLabs 10.04 "3-(cyclohexyldisulfanyl)-L-alanine" C6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-cyclohexyldisulfanyl-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 C6C "Create component" 1999-07-08 RCSB C6C "Modify descriptor" 2011-06-04 RCSB #