data_3X9 # _chem_comp.id 3X9 _chem_comp.name "3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H22 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "CYS with MTSL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 306.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3X9 _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 2MWS _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 3X9 CAC CAC C 0 1 N N N -3.278 1.316 -16.396 -3.736 1.695 -1.221 CAC 3X9 1 3X9 CAS CAS C 0 1 N N N -2.529 0.971 -15.107 -2.910 0.987 -0.146 CAS 3X9 2 3X9 CAD CAD C 0 1 N N N -2.876 -0.437 -14.621 -2.490 1.981 0.939 CAD 3X9 3 3X9 NAQ NAQ N 0 1 N N N -1.080 1.106 -15.303 -3.688 -0.125 0.450 NAQ 3X9 4 3X9 OAH OAH O 0 1 N N N -0.540 -0.138 -15.852 -3.326 -0.324 1.854 OAH 3X9 5 3X9 CAR CAR C 0 1 N N N -0.543 1.338 -13.953 -3.280 -1.288 -0.373 CAR 3X9 6 3X9 CAA CAA C 0 1 N N N 0.682 2.240 -13.775 -4.252 -1.480 -1.539 CAA 3X9 7 3X9 CAB CAB C 0 1 N N N -0.854 0.238 -12.932 -3.227 -2.554 0.485 CAB 3X9 8 3X9 CAI CAI C 0 1 N N N -1.597 2.358 -13.505 -1.902 -0.948 -0.892 CAI 3X9 9 3X9 CAO CAO C 0 1 N N N -2.775 2.012 -14.017 -1.691 0.340 -0.763 CAO 3X9 10 3X9 CAJ CAJ C 0 1 N N N -4.162 2.560 -13.679 -0.432 1.064 -1.166 CAJ 3X9 11 3X9 SAL SAL S 0 1 N N N -5.369 1.204 -13.439 0.576 1.389 0.306 SAL 3X9 12 3X9 N N N 0 1 N N N -6.555 -0.179 -10.788 3.537 1.364 0.401 N 3X9 13 3X9 CA CA C 0 1 N N R -7.381 0.943 -10.364 3.786 -0.081 0.488 CA 3X9 14 3X9 CB CB C 0 1 N N N -6.979 2.245 -11.071 2.587 -0.841 -0.084 CB 3X9 15 3X9 SG SG S 0 1 N N N -7.074 2.178 -12.890 1.116 -0.491 0.919 SG 3X9 16 3X9 C C C 0 1 N N N -8.850 0.625 -10.627 5.022 -0.426 -0.302 C 3X9 17 3X9 O O O 0 1 N N N -9.298 0.576 -11.774 5.425 0.330 -1.154 O 3X9 18 3X9 H1 H1 H 0 1 N N N -4.360 1.210 -16.231 -3.188 2.562 -1.589 H1 3X9 19 3X9 H2 H2 H 0 1 N N N -3.051 2.353 -16.685 -3.924 1.008 -2.046 H2 3X9 20 3X9 H3 H3 H 0 1 N N N -2.961 0.634 -17.198 -4.686 2.019 -0.795 H3 3X9 21 3X9 H4 H4 H 0 1 N N N -2.322 -0.653 -13.695 -3.379 2.422 1.390 H4 3X9 22 3X9 H5 H5 H 0 1 N N N -3.957 -0.501 -14.425 -1.913 1.462 1.704 H5 3X9 23 3X9 H6 H6 H 0 1 N N N -2.599 -1.170 -15.393 -1.880 2.767 0.495 H6 3X9 24 3X9 HAA HAA H 0 1 N N N 0.397 -0.048 -15.978 -3.809 -1.042 2.286 HAA 3X9 25 3X9 H7 H7 H 0 1 N N N 0.942 2.299 -12.708 -4.161 -0.642 -2.230 H7 3X9 26 3X9 H8 H8 H 0 1 N N N 1.530 1.821 -14.336 -4.017 -2.408 -2.060 H8 3X9 27 3X9 H9 H9 H 0 1 N N N 0.454 3.247 -14.153 -5.272 -1.527 -1.157 H9 3X9 28 3X9 H10 H10 H 0 1 N N N -0.412 0.503 -11.960 -4.212 -2.746 0.910 H10 3X9 29 3X9 H11 H11 H 0 1 N N N -1.944 0.136 -12.823 -2.926 -3.400 -0.132 H11 3X9 30 3X9 H12 H12 H 0 1 N N N -0.429 -0.715 -13.280 -2.505 -2.417 1.291 H12 3X9 31 3X9 H13 H13 H 0 1 N N N -1.413 3.217 -12.877 -1.198 -1.656 -1.305 H13 3X9 32 3X9 H16 H16 H 0 1 N N N -4.098 3.152 -12.754 0.133 0.448 -1.865 H16 3X9 33 3X9 H17 H17 H 0 1 N N N -4.504 3.203 -14.503 -0.693 2.009 -1.644 H17 3X9 34 3X9 H H H 0 1 N N N -6.845 -1.007 -10.308 3.283 1.631 -0.538 H 3X9 35 3X9 HN HN H 0 1 N Y N -6.655 -0.313 -11.774 2.830 1.649 1.062 HN 3X9 36 3X9 HA HA H 0 1 N N N -7.253 1.092 -9.282 3.931 -0.363 1.531 HA 3X9 37 3X9 HB2 HB2 H 0 1 N N N -5.943 2.483 -10.790 2.411 -0.521 -1.111 HB2 3X9 38 3X9 HB3 HB3 H 0 1 N N N -7.647 3.046 -10.721 2.793 -1.911 -0.066 HB3 3X9 39 3X9 OXT OXT O 0 1 N Y N -9.480 0.448 -9.829 5.676 -1.573 -0.059 OXT 3X9 40 3X9 HXT HXT H 0 1 N Y N -10.355 0.266 -10.150 6.464 -1.750 -0.591 HXT 3X9 41 # # 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 3X9 CAC CAS SING N N 1 3X9 OAH NAQ SING N N 2 3X9 NAQ CAS SING N N 3 3X9 NAQ CAR SING N N 4 3X9 CAS CAD SING N N 5 3X9 CAS CAO SING N N 6 3X9 CAO CAJ SING N N 7 3X9 CAO CAI DOUB N N 8 3X9 CAR CAA SING N N 9 3X9 CAR CAI SING N N 10 3X9 CAR CAB SING N N 11 3X9 CAJ SAL SING N N 12 3X9 SAL SG SING N N 13 3X9 SG CB SING N N 14 3X9 O C DOUB N N 15 3X9 CB CA SING N N 16 3X9 N CA SING N N 17 3X9 C CA SING N N 18 3X9 CAC H1 SING N N 19 3X9 CAC H2 SING N N 20 3X9 CAC H3 SING N N 21 3X9 CAD H4 SING N N 22 3X9 CAD H5 SING N N 23 3X9 CAD H6 SING N N 24 3X9 OAH HAA SING N N 25 3X9 CAA H7 SING N N 26 3X9 CAA H8 SING N N 27 3X9 CAA H9 SING N N 28 3X9 CAB H10 SING N N 29 3X9 CAB H11 SING N N 30 3X9 CAB H12 SING N N 31 3X9 CAI H13 SING N N 32 3X9 CAJ H16 SING N N 33 3X9 CAJ H17 SING N N 34 3X9 N H SING N N 35 3X9 N HN SING N N 36 3X9 CA HA SING N N 37 3X9 CB HB2 SING N N 38 3X9 CB HB3 SING N N 39 3X9 C OXT SING N N 40 3X9 OXT HXT SING N N 41 # # 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 3X9 SMILES ACDLabs 12.01 "O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C" 3X9 InChI InChI 1.03 "InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1" 3X9 InChIKey InChI 1.03 YOCSTFQBYVJGAS-VIFPVBQESA-N 3X9 SMILES_CANONICAL CACTVS 3.385 "CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1O" 3X9 SMILES CACTVS 3.385 "CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O" 3X9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C" 3X9 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C" # # 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 3X9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine" 3X9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyldisulfanyl]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 3X9 "Create component" 2014-12-04 RCSB 3X9 "Initial release" 2015-03-25 RCSB 3X9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3X9 _pdbx_chem_comp_synonyms.name "CYS with MTSL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##