data_CS3 # _chem_comp.id CS3 _chem_comp.name "S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O3 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "(R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 259.345 _chem_comp.one_letter_code C _chem_comp.three_letter_code CS3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CS3 OXT O O 0 1 N Y N 11.719 10.296 -0.055 5.114 1.820 1.732 OXT CS3 1 CS3 C C C 0 1 N N N 10.638 9.785 -0.277 4.058 1.199 2.311 C CS3 2 CS3 CA CA C 0 1 N N R 9.814 8.919 0.692 3.581 -0.020 1.540 CA CS3 3 CS3 N N N 0 1 N N N 10.559 8.248 1.733 2.536 -0.725 2.240 N CS3 4 CS3 CB CB C 0 1 N N N 8.627 9.659 1.269 3.180 0.320 0.103 CB CS3 5 CS3 SG SG S 0 1 N N N 8.507 9.599 3.009 1.832 1.542 -0.014 SG CS3 6 CS3 C1H C1H C 0 1 N N N 7.185 8.539 3.365 1.749 1.659 -1.815 C1H CS3 7 CS3 C1I C1I C 0 1 N N N 7.336 7.212 2.674 0.674 2.642 -2.271 C1I CS3 8 CS3 C1L C1L C 0 1 N N N 5.967 6.654 2.377 0.555 2.761 -3.786 C1L CS3 9 CS3 O1C O1C O 0 1 N N N 5.699 6.201 1.282 1.294 2.148 -4.553 O1C CS3 10 CS3 C1M C1M C 0 1 Y N N 4.920 6.640 3.424 -0.512 3.635 -4.351 C1M CS3 11 CS3 C1G C1G C 0 1 Y N N 3.922 5.765 3.515 -1.408 4.352 -3.662 C1G CS3 12 CS3 S1K S1K S 0 1 Y N N 4.488 7.845 4.228 -0.613 3.740 -6.027 S1K CS3 13 CS3 C1F C1F C 0 1 Y N N 3.133 7.397 4.774 -1.939 4.814 -5.878 C1F CS3 14 CS3 C1E C1E C 0 1 Y N N 2.927 6.184 4.291 -2.261 5.057 -4.561 C1E CS3 15 CS3 O OXT O 0 1 N N N 10.063 9.901 -1.435 3.538 1.597 3.346 O CS3 16 CS3 HO HO H 0 1 N N N 12.020 10.751 -0.832 5.398 2.610 2.239 HO CS3 17 CS3 HA HA H 0 1 N N N 9.447 8.110 0.043 4.429 -0.715 1.516 HA CS3 18 CS3 H 1HN H 0 1 N N N 11.498 8.093 1.425 2.087 -0.279 3.023 H CS3 19 CS3 H2 2HN H 0 1 N Y N 10.568 8.817 2.556 2.413 -1.709 2.071 H2 CS3 20 CS3 HB2 1HB H 0 1 N N N 8.714 10.715 0.975 2.844 -0.586 -0.414 HB2 CS3 21 CS3 HB3 2HB H 0 1 N N N 7.727 9.165 0.875 4.037 0.718 -0.450 HB3 CS3 22 CS3 H1H1 1H1H H 0 0 N N N 6.252 9.011 3.024 1.521 0.660 -2.202 H1H1 CS3 23 CS3 H1H2 2H1H H 0 0 N N N 7.168 8.362 4.451 2.736 1.945 -2.192 H1H2 CS3 24 CS3 H1I1 1H1I H 0 0 N N N 7.885 6.516 3.326 0.868 3.629 -1.834 H1I1 CS3 25 CS3 H1I2 2H1I H 0 0 N N N 7.895 7.344 1.736 -0.295 2.285 -1.901 H1I2 CS3 26 CS3 H1G H1G H 0 1 N N N 3.920 4.811 3.010 -1.486 4.400 -2.583 H1G CS3 27 CS3 H1F H1F H 0 1 N N N 2.477 7.958 5.423 -2.418 5.215 -6.759 H1F CS3 28 CS3 H1E H1E H 0 1 N N N 2.046 5.597 4.504 -3.070 5.708 -4.256 H1E CS3 29 # # 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 CS3 OXT C SING N N 1 CS3 OXT HO SING N N 2 CS3 C O DOUB N N 3 CS3 C CA SING N N 4 CS3 CA CB SING N N 5 CS3 CA N SING N N 6 CS3 CA HA SING N N 7 CS3 N H SING N N 8 CS3 N H2 SING N N 9 CS3 CB SG SING N N 10 CS3 CB HB2 SING N N 11 CS3 CB HB3 SING N N 12 CS3 SG C1H SING N N 13 CS3 C1H C1I SING N N 14 CS3 C1H H1H1 SING N N 15 CS3 C1H H1H2 SING N N 16 CS3 C1I C1L SING N N 17 CS3 C1I H1I1 SING N N 18 CS3 C1I H1I2 SING N N 19 CS3 C1L O1C DOUB N N 20 CS3 C1L C1M SING N N 21 CS3 C1M C1G DOUB Y N 22 CS3 C1M S1K SING Y N 23 CS3 C1G C1E SING Y N 24 CS3 C1G H1G SING N N 25 CS3 S1K C1F SING Y N 26 CS3 C1F C1E DOUB Y N 27 CS3 C1F H1F SING N N 28 CS3 C1E H1E SING N N 29 # # 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 CS3 SMILES ACDLabs 10.04 "O=C(c1sccc1)CCSCC(C(=O)O)N" CS3 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSCCC(=O)c1sccc1)C(O)=O" CS3 SMILES CACTVS 3.341 "N[CH](CSCCC(=O)c1sccc1)C(O)=O" CS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)C(=O)CCSC[C@@H](C(=O)O)N" CS3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)C(=O)CCSCC(C(=O)O)N" CS3 InChI InChI 1.03 "InChI=1S/C10H13NO3S2/c11-7(10(13)14)6-15-5-3-8(12)9-2-1-4-16-9/h1-2,4,7H,3,5-6,11H2,(H,13,14)/t7-/m0/s1" CS3 InChIKey InChI 1.03 QMUFEUHDBQFJTK-ZETCQYMHSA-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 CS3 "SYSTEMATIC NAME" ACDLabs 10.04 "S-(3-oxo-3-thiophen-2-ylpropyl)-L-cysteine" CS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(3-oxo-3-thiophen-2-yl-propyl)sulfanyl-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 CS3 "Create component" 2007-02-07 RCSB CS3 "Modify descriptor" 2011-06-04 RCSB CS3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CS3 _pdbx_chem_comp_synonyms.name "(R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##