data_HGD # _chem_comp.id HGD _chem_comp.name "mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H32 Hg N6 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-Mercury glutathione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-31 _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 813.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HGD _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 4MRV _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 HGD N1 N1 N 0 1 N N N 22.984 36.469 77.603 0.067 -2.805 -4.250 N1 HGD 1 HGD CA1 CA1 C 0 1 N N S 24.406 36.286 77.648 0.372 -3.251 -2.885 CA1 HGD 2 HGD C1 C1 C 0 1 N N N 25.065 37.144 76.613 0.562 -4.746 -2.875 C1 HGD 3 HGD OE1 OE1 O 0 1 N N N 24.375 37.783 75.763 0.116 -5.418 -3.774 OE1 HGD 4 HGD OE2 OE2 O 0 1 N N N 26.328 37.202 76.602 1.227 -5.332 -1.867 OE2 HGD 5 HGD CB1 CB1 C 0 1 N N N 24.769 34.812 77.360 -0.784 -2.878 -1.955 CB1 HGD 6 HGD CG1 CG1 C 0 1 N N N 24.284 33.801 78.414 -0.897 -1.354 -1.868 CG1 HGD 7 HGD CD1 CD1 C 0 1 N N N 25.211 32.558 78.372 -2.036 -0.987 -0.953 CD1 HGD 8 HGD O1 O1 O 0 1 N N N 26.408 32.729 78.506 -2.693 -1.857 -0.422 O1 HGD 9 HGD N2 N2 N 0 1 N N N 24.661 31.228 78.168 -2.325 0.310 -0.723 N2 HGD 10 HGD CA2 CA2 C 0 1 N N R 25.519 30.045 78.101 -3.433 0.667 0.167 CA2 HGD 11 HGD C2 C2 C 0 1 N N N 26.343 29.781 79.369 -4.723 0.667 -0.612 C2 HGD 12 HGD O2 O2 O 0 1 N N N 27.429 30.333 79.518 -4.718 0.395 -1.794 O2 HGD 13 HGD CB2 CB2 C 0 1 N N N 26.423 30.196 76.891 -3.189 2.060 0.750 CB2 HGD 14 HGD SG2 SG2 S 0 1 N N N 25.327 30.670 75.583 -1.636 2.060 1.687 SG2 HGD 15 HGD N3 N3 N 0 1 N N N 25.824 28.865 80.361 -5.882 0.969 0.005 N3 HGD 16 HGD CA3 CA3 C 0 1 N N N 24.547 28.228 80.126 -7.136 0.969 -0.752 CA3 HGD 17 HGD C3 C3 C 0 1 N N N 23.503 28.715 81.123 -8.276 1.337 0.163 C3 HGD 18 HGD OE3 OE3 O 0 1 N N N 22.564 29.462 80.736 -8.062 1.575 1.328 OE3 HGD 19 HGD OE4 OE4 O 0 1 N N N 23.595 28.352 82.336 -9.528 1.400 -0.316 OE4 HGD 20 HGD N4 N4 N 0 1 N N N 24.726 26.205 70.757 5.882 0.969 -0.005 N4 HGD 21 HGD CA4 CA4 C 0 1 N N N 25.264 26.843 69.565 7.136 0.969 0.752 CA4 HGD 22 HGD C4 C4 C 0 1 N N N 24.120 27.298 68.639 8.276 1.337 -0.163 C4 HGD 23 HGD OE5 OE5 O 0 1 N N N 24.351 28.106 67.698 8.062 1.575 -1.328 OE5 HGD 24 HGD OE6 OE6 O 0 1 N N N 22.956 26.856 68.828 9.528 1.400 0.316 OE6 HGD 25 HGD C5 C5 C 0 1 N N N 25.599 25.916 71.889 4.723 0.667 0.612 C5 HGD 26 HGD O5 O5 O 0 1 N N N 26.784 26.206 71.835 4.718 0.395 1.794 O5 HGD 27 HGD CA5 CA5 C 0 1 N N R 25.020 25.236 73.131 3.433 0.667 -0.167 CA5 HGD 28 HGD N5 N5 N 0 1 N N N 24.189 24.121 72.761 2.325 0.310 0.723 N5 HGD 29 HGD CB5 CB5 C 0 1 N N N 26.054 24.903 74.217 3.189 2.060 -0.750 CB5 HGD 30 HGD SG5 SG5 S 0 1 N N N 26.629 26.400 74.986 1.636 2.060 -1.687 SG5 HGD 31 HGD CA6 CA6 C 0 1 N N S 24.295 19.237 72.115 -0.372 -3.251 2.885 CA6 HGD 32 HGD C6 C6 C 0 1 N N N 24.847 18.908 73.525 -0.562 -4.746 2.875 C6 HGD 33 HGD OE7 OE7 O 0 1 N N N 24.125 18.312 74.376 -0.116 -5.418 3.774 OE7 HGD 34 HGD OE8 OE8 O 0 1 N N N 26.023 19.255 73.816 -1.227 -5.332 1.867 OE8 HGD 35 HGD N6 N6 N 0 1 N N N 22.844 19.361 72.163 -0.067 -2.805 4.250 N6 HGD 36 HGD CB6 CB6 C 0 1 N N N 24.961 20.549 71.583 0.784 -2.878 1.955 CB6 HGD 37 HGD CG6 CG6 C 0 1 N N N 24.007 21.769 71.687 0.897 -1.354 1.868 CG6 HGD 38 HGD CD6 CD6 C 0 1 N N N 24.830 23.001 72.123 2.036 -0.987 0.953 CD6 HGD 39 HGD O6 O6 O 0 1 N N N 26.026 22.991 71.918 2.693 -1.857 0.422 O6 HGD 40 HGD HG1 HG1 HG 0 0 N N N 24.730 28.284 74.351 -0.000 2.060 0.000 HG1 HGD 41 HGD H1 H1 H 0 1 N N N 22.551 35.893 78.297 0.842 -2.982 -4.871 H1 HGD 42 HGD H2 H2 H 0 1 N N N 22.766 37.428 77.783 -0.777 -3.241 -4.593 H2 HGD 43 HGD H4 H4 H 0 1 N N N 24.792 36.556 78.642 1.286 -2.767 -2.540 H4 HGD 44 HGD H5 H5 H 0 1 N N N 26.613 37.768 75.894 1.324 -6.293 -1.904 H5 HGD 45 HGD H6 H6 H 0 1 N N N 24.325 34.535 76.393 -1.714 -3.289 -2.349 H6 HGD 46 HGD H7 H7 H 0 1 N N N 25.865 34.737 77.295 -0.598 -3.286 -0.962 H7 HGD 47 HGD H8 H8 H 0 1 N N N 24.324 34.259 79.413 0.032 -0.943 -1.474 H8 HGD 48 HGD H9 H9 H 0 1 N N N 23.250 33.500 78.190 -1.083 -0.946 -2.861 H9 HGD 49 HGD H10 H10 H 0 1 N N N 23.672 31.119 78.071 -1.799 1.006 -1.148 H10 HGD 50 HGD H11 H11 H 0 1 N N N 24.881 29.164 77.933 -3.497 -0.060 0.976 H11 HGD 51 HGD H12 H12 H 0 1 N N N 27.181 30.974 77.065 -3.124 2.787 -0.060 H12 HGD 52 HGD H13 H13 H 0 1 N N N 26.922 29.244 76.656 -4.013 2.326 1.412 H13 HGD 53 HGD H14 H14 H 0 1 N N N 26.340 28.675 81.196 -5.886 1.187 0.950 H14 HGD 54 HGD H15 H15 H 0 1 N N N 24.209 28.465 79.106 -7.072 1.696 -1.562 H15 HGD 55 HGD H16 H16 H 0 1 N N N 24.663 27.139 80.230 -7.310 -0.023 -1.168 H16 HGD 56 HGD H17 H17 H 0 1 N N N 22.878 28.727 82.834 -10.226 1.640 0.309 H17 HGD 57 HGD H18 H18 H 0 1 N N N 23.756 25.964 70.800 5.886 1.187 -0.950 H18 HGD 58 HGD H19 H19 H 0 1 N N N 25.862 27.718 69.860 7.072 1.696 1.562 H19 HGD 59 HGD H20 H20 H 0 1 N N N 25.903 26.127 69.027 7.310 -0.023 1.168 H20 HGD 60 HGD H21 H21 H 0 1 N N N 22.367 27.225 68.180 10.226 1.640 -0.309 H21 HGD 61 HGD H22 H22 H 0 1 N N N 24.352 25.982 73.586 3.497 -0.060 -0.976 H22 HGD 62 HGD H23 H23 H 0 1 N N N 23.205 24.124 72.940 1.799 1.006 1.148 H23 HGD 63 HGD H24 H24 H 0 1 N N N 25.589 24.258 74.977 3.124 2.787 0.060 H24 HGD 64 HGD H25 H25 H 0 1 N N N 26.906 24.377 73.761 4.013 2.326 -1.412 H25 HGD 65 HGD H26 H26 H 0 1 N N N 24.570 18.416 71.437 -1.286 -2.767 2.540 H26 HGD 66 HGD H27 H27 H 0 1 N N N 26.218 18.998 74.710 -1.324 -6.293 1.904 H27 HGD 67 HGD H28 H28 H 0 1 N N N 22.497 19.573 71.250 -0.842 -2.982 4.871 H28 HGD 68 HGD H29 H29 H 0 1 N N N 22.446 18.500 72.479 0.777 -3.241 4.593 H29 HGD 69 HGD H31 H31 H 0 1 N N N 25.865 20.754 72.175 1.714 -3.289 2.349 H31 HGD 70 HGD H32 H32 H 0 1 N N N 25.238 20.404 70.528 0.598 -3.286 0.962 H32 HGD 71 HGD H33 H33 H 0 1 N N N 23.542 21.961 70.709 -0.032 -0.943 1.474 H33 HGD 72 HGD H34 H34 H 0 1 N N N 23.223 21.564 72.431 1.083 -0.946 2.861 H34 HGD 73 # # 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 HGD N1 CA1 SING N N 1 HGD CA1 C1 SING N N 2 HGD CA1 CB1 SING N N 3 HGD C1 OE1 DOUB N N 4 HGD C1 OE2 SING N N 5 HGD CB1 CG1 SING N N 6 HGD CG1 CD1 SING N N 7 HGD CD1 O1 DOUB N N 8 HGD CD1 N2 SING N N 9 HGD N2 CA2 SING N N 10 HGD CA2 C2 SING N N 11 HGD CA2 CB2 SING N N 12 HGD C2 O2 DOUB N N 13 HGD C2 N3 SING N N 14 HGD CB2 SG2 SING N N 15 HGD N3 CA3 SING N N 16 HGD CA3 C3 SING N N 17 HGD C3 OE3 DOUB N N 18 HGD C3 OE4 SING N N 19 HGD N4 CA4 SING N N 20 HGD N4 C5 SING N N 21 HGD CA4 C4 SING N N 22 HGD C4 OE5 DOUB N N 23 HGD C4 OE6 SING N N 24 HGD C5 O5 DOUB N N 25 HGD C5 CA5 SING N N 26 HGD CA5 N5 SING N N 27 HGD CA5 CB5 SING N N 28 HGD N5 CD6 SING N N 29 HGD CB5 SG5 SING N N 30 HGD CA6 C6 SING N N 31 HGD CA6 N6 SING N N 32 HGD CA6 CB6 SING N N 33 HGD C6 OE7 DOUB N N 34 HGD C6 OE8 SING N N 35 HGD CB6 CG6 SING N N 36 HGD CG6 CD6 SING N N 37 HGD CD6 O6 DOUB N N 38 HGD SG5 HG1 SING N N 39 HGD HG1 SG2 SING N N 40 HGD N1 H1 SING N N 41 HGD N1 H2 SING N N 42 HGD CA1 H4 SING N N 43 HGD OE2 H5 SING N N 44 HGD CB1 H6 SING N N 45 HGD CB1 H7 SING N N 46 HGD CG1 H8 SING N N 47 HGD CG1 H9 SING N N 48 HGD N2 H10 SING N N 49 HGD CA2 H11 SING N N 50 HGD CB2 H12 SING N N 51 HGD CB2 H13 SING N N 52 HGD N3 H14 SING N N 53 HGD CA3 H15 SING N N 54 HGD CA3 H16 SING N N 55 HGD OE4 H17 SING N N 56 HGD N4 H18 SING N N 57 HGD CA4 H19 SING N N 58 HGD CA4 H20 SING N N 59 HGD OE6 H21 SING N N 60 HGD CA5 H22 SING N N 61 HGD N5 H23 SING N N 62 HGD CB5 H24 SING N N 63 HGD CB5 H25 SING N N 64 HGD CA6 H26 SING N N 65 HGD OE8 H27 SING N N 66 HGD N6 H28 SING N N 67 HGD N6 H29 SING N N 68 HGD CB6 H31 SING N N 69 HGD CB6 H32 SING N N 70 HGD CG6 H33 SING N N 71 HGD CG6 H34 SING N N 72 # # 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 HGD SMILES ACDLabs 12.01 "O=C(NC(C(=O)NCC(=O)O)CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N" HGD InChI InChI 1.03 "InChI=1S/2C10H17N3O6S.Hg/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+2/p-2/t2*5-,6-;/m00./s1" HGD InChIKey InChI 1.03 LUQCMRZJGIPGCC-PRKWKTPOSA-L HGD SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(=O)N[C@@H](CS[Hg]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O" HGD SMILES CACTVS 3.385 "N[CH](CCC(=O)N[CH](CS[Hg]SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O" HGD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)N[C@@H](CS[Hg]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N" HGD SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)NC(CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(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 HGD "SYSTEMATIC NAME" ACDLabs 12.01 "mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)" HGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl]mercury" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HGD "Create component" 2013-10-31 RCSB HGD "Initial release" 2014-03-19 RCSB HGD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HGD _pdbx_chem_comp_synonyms.name "S-Mercury glutathione" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##