data_WT4 # _chem_comp.id WT4 _chem_comp.name "N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N3 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-25 _chem_comp.pdbx_modified_date 2013-03-15 _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 395.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WT4 _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 ? _chem_comp.pdbx_subcomponent_list "UN1 HCS 060" _chem_comp.pdbx_processing_site EBI # 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 WT4 C7 C7 C 0 1 N N N 12.279 39.546 5.757 -1.549 0.111 0.136 "C1'" UN1 1 WT4 O1 O1 O 0 1 N N N 12.582 40.449 4.980 -1.632 -0.380 1.242 "O1'" UN1 2 WT4 O2 O2 O 0 1 N N N 17.182 36.428 4.125 -8.467 0.114 -0.923 O58 UN1 3 WT4 C8 C8 C 0 1 N N N 12.991 39.384 7.061 -2.797 0.526 -0.600 C1 UN1 4 WT4 C12 C12 C 0 1 N N N 17.014 36.856 5.265 -7.753 0.866 -0.303 C3 UN1 5 WT4 C11 C11 C 0 1 N N S 15.525 36.979 5.749 -6.516 0.340 0.378 C4 UN1 6 WT4 C10 C10 C 0 1 N N N 14.967 38.429 5.463 -5.290 0.644 -0.485 C5 UN1 7 WT4 C9 C9 C 0 1 N N N 14.456 38.846 6.898 -4.023 0.222 0.263 C6 UN1 8 WT4 N2 N2 N 0 1 N N N 15.264 36.604 7.178 -6.638 -1.112 0.562 N4 UN1 9 WT4 O3 O3 O 0 1 N N N 18.002 37.189 6.093 -8.061 2.170 -0.222 "O5'" UN1 10 WT4 N1 N1 N 0 1 N N N 11.287 38.674 5.515 -0.340 0.290 -0.433 N HCS 11 WT4 C4 C4 C 0 1 N N S 9.895 38.971 5.782 0.873 -0.114 0.283 CA HCS 12 WT4 C5 C5 C 0 1 N N N 9.556 40.353 5.245 1.140 -1.600 0.036 CB HCS 13 WT4 C6 C6 C 0 1 N N N 10.581 40.406 3.985 0.011 -2.430 0.652 CG HCS 14 WT4 S1 S1 S 0 1 N N N 9.636 40.011 2.493 0.328 -4.192 0.359 SD HCS 15 WT4 C3 C3 C 0 1 N N N 9.059 37.903 5.102 2.042 0.696 -0.214 C HCS 16 WT4 O O O 0 1 N N N 9.587 36.881 4.661 1.879 1.529 -1.081 O HCS 17 WT4 C C C 0 1 N N N 4.664 39.201 1.573 7.286 -1.774 -0.546 CS 060 18 WT4 N N N 0 1 N N N 7.749 38.174 4.998 3.270 0.495 0.304 N 060 19 WT4 S S S 0 1 N N N 6.196 39.413 2.550 5.697 -1.001 -0.955 SG 060 20 WT4 C1 C1 C 0 1 N N N 6.704 37.703 2.841 5.703 0.505 0.057 CB 060 21 WT4 C2 C2 C 0 1 N N S 6.764 37.326 4.335 4.407 1.283 -0.179 CA 060 22 WT4 O4 O4 O 0 1 N N N 5.285 38.253 6.016 5.431 3.480 0.287 OXT 060 23 WT4 O5 O5 O 0 1 N N N 4.449 36.693 4.673 3.640 2.841 1.413 O 060 24 WT4 C13 C13 C 0 1 N N N 5.443 37.444 5.104 4.465 2.592 0.566 C 060 25 WT4 H8 H8 H 0 1 N N N 13.031 40.362 7.562 -2.756 1.595 -0.810 H1C1 UN1 26 WT4 H8A H8A H 0 1 N N N 12.425 38.676 7.684 -2.866 -0.026 -1.538 H1C2 UN1 27 WT4 H11 H11 H 0 1 N N N 14.937 36.293 5.121 -6.405 0.821 1.350 H4 UN1 28 WT4 H10 H10 H 0 1 N N N 14.145 38.408 4.732 -5.359 0.092 -1.422 H5C1 UN1 29 WT4 H10A H10A H 0 0 N N N 15.759 39.103 5.105 -5.249 1.713 -0.695 H5C2 UN1 30 WT4 H9 H9 H 0 1 N N N 15.131 39.634 7.263 -4.064 -0.846 0.473 H6C1 UN1 31 WT4 H9A H9A H 0 1 N N N 14.546 37.959 7.542 -3.954 0.774 1.200 H6C2 UN1 32 WT4 HN2 HN2 H 0 1 N N N 15.619 35.686 7.352 -6.743 -1.581 -0.326 H4N1 UN1 33 WT4 HN2A HN2A H 0 0 N N N 15.719 37.258 7.783 -5.850 -1.480 1.074 H4N2 UN1 34 WT4 HO3 HO3 H 0 1 N N N 18.837 37.044 5.665 -8.864 2.461 -0.676 "H5'" UN1 35 WT4 HN1 HN1 H 0 1 N N N 11.520 37.780 5.133 -0.273 0.686 -1.315 H HCS 36 WT4 H4 H4 H 0 1 N N N 9.703 38.947 6.865 0.739 0.059 1.351 HCA HCS 37 WT4 H5 H5 H 0 1 N N N 8.506 40.423 4.924 1.185 -1.788 -1.036 HB2 HCS 38 WT4 H5A H5A H 0 1 N N N 9.768 41.143 5.981 2.088 -1.880 0.495 HB3 HCS 39 WT4 H6 H6 H 0 1 N N N 11.386 39.669 4.125 -0.034 -2.242 1.725 HG2 HCS 40 WT4 H6A H6A H 0 1 N N N 11.016 41.412 3.898 -0.937 -2.150 0.194 HG3 HCS 41 WT4 HS1 HS1 H 0 1 N N N 10.547 40.084 1.569 -0.725 -4.790 0.945 HD HCS 42 WT4 H H H 0 1 N N N 4.246 40.188 1.326 7.393 -2.703 -1.106 HCS1 060 43 WT4 HA HA H 0 1 N N N 4.894 38.657 0.645 8.098 -1.097 -0.808 HCS2 060 44 WT4 HB HB H 0 1 N N N 3.931 38.629 2.161 7.321 -1.988 0.523 HCS3 060 45 WT4 HN HN H 0 1 N N N 7.422 39.025 5.408 3.401 -0.170 0.998 H2 060 46 WT4 H1 H1 H 0 1 N N N 5.985 37.036 2.342 5.778 0.234 1.110 HB2 060 47 WT4 H1A H1A H 0 1 N N N 7.703 37.557 2.405 6.555 1.125 -0.221 HB3 060 48 WT4 H2 H2 H 0 1 N N N 7.098 36.280 4.401 4.288 1.476 -1.245 HA 060 49 WT4 HO4 HO4 H 0 1 N N N 4.383 38.223 6.313 5.427 4.306 0.791 HXT 060 50 # 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 WT4 C S SING N N 1 WT4 C H SING N N 2 WT4 C HA SING N N 3 WT4 C HB SING N N 4 WT4 C2 N SING N N 5 WT4 N C3 SING N N 6 WT4 N HN SING N N 7 WT4 O C3 DOUB N N 8 WT4 S C1 SING N N 9 WT4 C1 C2 SING N N 10 WT4 C1 H1 SING N N 11 WT4 C1 H1A SING N N 12 WT4 N1 C7 SING N N 13 WT4 N1 C4 SING N N 14 WT4 N1 HN1 SING N N 15 WT4 O1 C7 DOUB N N 16 WT4 S1 C6 SING N N 17 WT4 S1 HS1 SING N N 18 WT4 C2 C13 SING N N 19 WT4 C2 H2 SING N N 20 WT4 C11 N2 SING N N 21 WT4 N2 HN2 SING N N 22 WT4 N2 HN2A SING N N 23 WT4 O2 C12 DOUB N N 24 WT4 C3 C4 SING N N 25 WT4 C12 O3 SING N N 26 WT4 O3 HO3 SING N N 27 WT4 C5 C4 SING N N 28 WT4 C4 H4 SING N N 29 WT4 C13 O4 SING N N 30 WT4 O4 HO4 SING N N 31 WT4 C6 C5 SING N N 32 WT4 C5 H5 SING N N 33 WT4 C5 H5A SING N N 34 WT4 O5 C13 DOUB N N 35 WT4 C6 H6 SING N N 36 WT4 C6 H6A SING N N 37 WT4 C7 C8 SING N N 38 WT4 C9 C8 SING N N 39 WT4 C8 H8 SING N N 40 WT4 C8 H8A SING N N 41 WT4 C10 C9 SING N N 42 WT4 C9 H9 SING N N 43 WT4 C9 H9A SING N N 44 WT4 C10 C11 SING N N 45 WT4 C10 H10 SING N N 46 WT4 C10 H10A SING N N 47 WT4 C12 C11 SING N N 48 WT4 C11 H11 SING N N 49 # 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 WT4 SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS" WT4 InChI InChI 1.03 "InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1" WT4 InChIKey InChI 1.03 QPRNCXQXRPJRSM-LPEHRKFASA-N WT4 SMILES_CANONICAL CACTVS 3.370 "CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" WT4 SMILES CACTVS 3.370 "CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" WT4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N" WT4 SMILES "OpenEye OEToolkits" 1.7.6 "CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(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 WT4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine" WT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2S)-1-[[(2S)-3-methylsulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-6-oxidanylidene-hexanoic 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 WT4 "Create component" 2013-01-25 EBI WT4 "Initial release" 2013-03-20 RCSB #