data_W05 # _chem_comp.id W05 _chem_comp.name "DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-01 _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 335.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W05 _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 1W05 _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 W05 C1 C1 C 0 1 N N N 44.648 18.296 15.288 5.541 9.200 -0.315 C1 W05 1 W05 C2 C2 C 0 1 N N S 44.332 17.485 16.577 5.026 8.488 0.919 C2 W05 2 W05 C3 C3 C 0 1 N N N 44.546 18.451 17.753 5.553 7.049 1.021 C3 W05 3 W05 C4 C4 C 0 1 N N N 44.359 17.755 19.095 5.215 6.161 -0.184 C4 W05 4 W05 C7 C7 C 0 1 N N N 44.556 18.627 20.342 5.820 4.766 -0.027 C7 W05 5 W05 C10 C10 C 0 1 N N N 44.207 17.887 21.678 5.541 3.875 -1.223 C10 W05 6 W05 N11 N11 N 0 1 N N N 43.226 18.387 22.378 6.098 2.614 -1.063 N11 W05 7 W05 C12 C12 C 0 1 N N R 42.815 18.039 23.705 5.969 1.586 -2.069 C12 W05 8 W05 C13 C13 C 0 1 N N N 41.566 17.187 23.760 5.858 0.229 -1.377 C13 W05 9 W05 N14 N14 N 0 1 N N N 45.157 16.264 16.652 3.564 8.523 0.891 N14 W05 10 W05 O15 O15 O 0 1 N N N 44.829 16.903 22.035 4.900 4.242 -2.204 O15 W05 11 W05 C16 C16 C 0 1 N N N 42.701 19.290 24.505 7.089 1.647 -3.111 C16 W05 12 W05 S17 S17 S 0 1 N N N 41.681 20.642 23.786 8.750 1.353 -2.421 S17 W05 13 W05 O18 O18 O 0 1 N N N 41.726 15.929 23.896 5.989 0.083 -0.164 O18 W05 14 W05 O19 O19 O 0 1 N N N 45.571 17.902 14.526 6.897 9.282 -0.285 O19 W05 15 W05 O20 O20 O 0 1 N N N 43.953 19.322 15.080 4.863 9.662 -1.222 O20 W05 16 W05 N29 N29 N 0 1 N N N 40.402 17.836 23.721 5.622 -0.801 -2.277 N29 W05 17 W05 C30 C30 C 0 1 N N R 39.068 17.197 24.066 5.502 -2.181 -1.868 C30 W05 18 W05 C31 C31 C 0 1 N N N 39.012 16.495 25.466 4.519 -2.845 -2.798 C31 W05 19 W05 C32 C32 C 0 1 N N N 37.904 18.246 23.929 6.869 -2.840 -1.929 C32 W05 20 W05 O42 O42 O 0 1 N N N 39.925 16.881 26.256 4.356 -2.585 -3.981 O42 W05 21 W05 O43 O43 O 0 1 N N N 38.108 15.600 25.684 3.826 -3.814 -2.145 O43 W05 22 W05 H2 H2 H 0 1 N N N 43.258 17.187 16.554 5.358 9.060 1.794 H2 W05 23 W05 H3C1 1H3C H 0 0 N N N 43.891 19.349 17.666 5.148 6.586 1.930 H3C1 W05 24 W05 H3C2 2H3C H 0 0 N N N 45.539 18.954 17.691 6.643 7.073 1.148 H3C2 W05 25 W05 H4C1 1H4C H 0 0 N N N 45.022 16.860 19.152 4.128 6.072 -0.296 H4C1 W05 26 W05 H4C2 2H4C H 0 0 N N N 43.357 17.266 19.131 5.593 6.618 -1.106 H4C2 W05 27 W05 H7C1 1H7C H 0 0 N N N 43.981 19.578 20.255 6.907 4.842 0.097 H7C1 W05 28 W05 H7C2 2H7C H 0 0 N N N 45.591 19.040 20.377 5.411 4.279 0.866 H7C2 W05 29 W05 H11 H11 H 0 1 N N N 42.682 19.119 21.922 6.622 2.400 -0.221 H11 W05 30 W05 H12 H12 H 0 1 N N N 43.640 17.438 24.155 5.012 1.782 -2.569 H12 W05 31 W05 H141 1H14 H 0 0 N N N 45.665 15.921 17.468 3.113 8.494 0.003 H141 W05 32 W05 H142 2H14 H 0 0 N N N 46.062 16.112 16.206 3.087 8.778 1.727 H142 W05 33 W05 H161 1H16 H 0 0 N N N 43.720 19.676 24.742 6.924 0.902 -3.896 H161 W05 34 W05 H162 2H16 H 0 0 N N N 42.331 19.047 25.528 7.101 2.633 -3.588 H162 W05 35 W05 H19 H19 H 0 1 N N N 45.764 18.397 13.738 7.253 9.750 -1.071 H19 W05 36 W05 H29 H29 H 0 1 N N N 40.408 18.818 23.444 5.484 -0.584 -3.260 H29 W05 37 W05 H30 H30 H 0 1 N N N 38.882 16.407 23.302 5.096 -2.197 -0.851 H30 W05 38 W05 H321 1H32 H 0 0 N N N 36.925 17.777 24.182 7.642 -2.121 -2.218 H321 W05 39 W05 H322 2H32 H 0 0 N N N 37.889 18.719 22.919 7.145 -3.261 -0.956 H322 W05 40 W05 H323 3H32 H 0 0 N N N 38.096 19.160 24.538 6.886 -3.655 -2.661 H323 W05 41 W05 H43 H43 H 0 1 N N N 38.074 15.174 26.532 3.190 -4.270 -2.736 H43 W05 42 W05 HS1 HS1 H 0 1 N N N 41.440 21.536 24.698 9.129 0.472 -3.355 HS1 W05 43 # 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 W05 C1 C2 SING N N 1 W05 C1 O19 SING N N 2 W05 C1 O20 DOUB N N 3 W05 C2 C3 SING N N 4 W05 C2 N14 SING N N 5 W05 C2 H2 SING N N 6 W05 C3 C4 SING N N 7 W05 C3 H3C1 SING N N 8 W05 C3 H3C2 SING N N 9 W05 C4 C7 SING N N 10 W05 C4 H4C1 SING N N 11 W05 C4 H4C2 SING N N 12 W05 C7 C10 SING N N 13 W05 C7 H7C1 SING N N 14 W05 C7 H7C2 SING N N 15 W05 C10 N11 SING N N 16 W05 C10 O15 DOUB N N 17 W05 N11 C12 SING N N 18 W05 N11 H11 SING N N 19 W05 C12 C13 SING N N 20 W05 C12 C16 SING N N 21 W05 C12 H12 SING N N 22 W05 C13 O18 DOUB N N 23 W05 C13 N29 SING N N 24 W05 N14 H141 SING N N 25 W05 N14 H142 SING N N 26 W05 C16 S17 SING N N 27 W05 C16 H161 SING N N 28 W05 C16 H162 SING N N 29 W05 O19 H19 SING N N 30 W05 N29 C30 SING N N 31 W05 N29 H29 SING N N 32 W05 C30 C31 SING N N 33 W05 C30 C32 SING N N 34 W05 C30 H30 SING N N 35 W05 C31 O42 DOUB N N 36 W05 C31 O43 SING N N 37 W05 C32 H321 SING N N 38 W05 C32 H322 SING N N 39 W05 C32 H323 SING N N 40 W05 O43 H43 SING N N 41 W05 HS1 S17 SING N N 42 # 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 W05 SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)C)C(NC(=O)CCCC(C(=O)O)N)CS" W05 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" W05 SMILES CACTVS 3.341 "C[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" W05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N" W05 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" W05 InChI InChI 1.03 "InChI=1S/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t6-,7+,8+/m1/s1" W05 InChIKey InChI 1.03 SYXVLKYCLDJBRU-CSMHCCOUSA-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 W05 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-alanine" W05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-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 W05 "Create component" 2004-06-01 RCSB W05 "Modify descriptor" 2011-06-04 RCSB #