data_6SG
# 
_chem_comp.id                                    6SG 
_chem_comp.name                                  "S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Fe N4 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-15 
_chem_comp.pdbx_modified_date                    2017-06-23 
_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                        554.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6SG 
_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        5L6X 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
6SG CB1 C1  C  0 1 N N N 23.724 -6.425  7.407  23.724 -6.425  7.407  CB1  6SG 1  
6SG OE1 O1  O  0 1 N N N 23.463 -3.580  9.391  23.463 -3.580  9.391  OE1  6SG 2  
6SG O11 O2  O  0 1 N N N 23.774 -9.465  6.639  23.774 -9.465  6.639  O11  6SG 3  
6SG N1  N1  N  0 1 N N N 22.828 -4.151  7.115  22.828 -4.151  7.115  N1   6SG 4  
6SG CA1 C2  C  0 1 N N N 23.795 -5.028  6.704  23.795 -5.028  6.704  CA1  6SG 5  
6SG N2  N2  N  0 1 N N N 25.710 -4.571  5.493  25.710 -4.571  5.493  N2   6SG 6  
6SG CA2 C3  C  0 1 N N N 26.618 -3.983  4.102  26.618 -3.983  4.102  CA2  6SG 7  
6SG O2  O3  O  0 1 N N N 27.796 -2.269  2.918  27.796 -2.269  2.918  O2   6SG 8  
6SG N   N3  N  0 1 N N N 19.781 -0.820  11.414 19.781 -0.820  11.414 N    6SG 9  
6SG CA  C4  C  0 1 N N S 19.944 -1.742  10.281 19.944 -1.742  10.281 CA   6SG 10 
6SG C   C5  C  0 1 N N N 18.549 -2.739  10.345 18.549 -2.739  10.345 C    6SG 11 
6SG O   O4  O  0 1 N N N 18.389 -3.276  9.269  18.389 -3.276  9.269  O    6SG 12 
6SG CB  C6  C  0 1 N N N 21.086 -2.720  10.087 21.086 -2.720  10.087 CB   6SG 13 
6SG CG  C7  C  0 1 N N N 21.314 -2.819  8.575  21.314 -2.819  8.575  CG   6SG 14 
6SG CD  C8  C  0 1 N N S 22.527 -3.871  8.622  22.527 -3.871  8.622  CD   6SG 15 
6SG OXT O5  O  0 1 N N N 18.575 -3.500  11.340 18.575 -3.500  11.340 OXT  6SG 16 
6SG SG  S1  S  0 1 N N N 23.125 -7.076  8.301  23.125 -7.076  8.301  SG   6SG 17 
6SG C7  C9  C  0 1 N N N 24.687 -4.531  5.567  24.687 -4.531  5.567  C7   6SG 18 
6SG O1  O6  O  0 1 N N N 23.965 -4.047  4.669  23.965 -4.047  4.669  O1   6SG 19 
6SG C8  C10 C  0 1 N N N 27.186 -2.564  3.929  27.186 -2.564  3.929  C8   6SG 20 
6SG OXS O7  O  0 1 N N N 27.005 -1.750  4.830  27.005 -1.750  4.830  OXT1 6SG 21 
6SG C10 C11 C  0 1 N N N 24.193 -8.404  8.463  24.193 -8.404  8.463  C10  6SG 22 
6SG C11 C12 C  0 1 N N N 24.862 -9.366  7.225  24.862 -9.366  7.225  C11  6SG 23 
6SG N11 N4  N  0 1 N N N 25.816 -9.734  7.258  25.816 -9.734  7.258  N11  6SG 24 
6SG C12 C13 C  0 1 N N N 26.261 -10.591 5.822  26.261 -10.591 5.822  C12  6SG 25 
6SG C20 C14 C  0 1 N N N 27.913 -10.516 5.612  27.913 -10.516 5.612  C20  6SG 26 
6SG C21 C15 C  0 1 N N N 28.604 -9.763  6.373  28.604 -9.763  6.373  C21  6SG 27 
6SG C22 C16 C  0 1 N N N 29.897 -9.928  5.891  29.897 -9.928  5.891  C22  6SG 28 
6SG C23 C17 C  0 1 N N N 29.864 -10.682 4.817  29.864 -10.682 4.817  C23  6SG 29 
6SG C24 C18 C  0 1 N N N 28.598 -10.938 4.624  28.598 -10.938 4.624  C24  6SG 30 
6SG C30 C19 C  0 1 N N N 28.237 -7.117  4.206  28.237 -7.117  4.206  C30  6SG 31 
6SG C31 C20 C  0 1 N N N 28.122 -7.846  3.113  28.122 -7.846  3.113  C31  6SG 32 
6SG C32 C21 C  0 1 N N N 29.347 -8.161  2.633  29.347 -8.161  2.633  C32  6SG 33 
6SG C33 C22 C  0 1 N N N 30.177 -7.600  3.485  30.177 -7.600  3.485  C33  6SG 34 
6SG C34 C23 C  0 1 N N N 29.524 -6.960  4.441  29.524 -6.960  4.441  C34  6SG 35 
6SG FE  FE1 FE 0 0 N N N 29.080 -8.984  4.522  29.080 -8.984  4.522  FE   6SG 36 
6SG H1  H1  H  0 1 N N N 24.465 -7.069  6.957  24.465 -7.069  6.957  H1   6SG 37 
6SG H2  H2  H  0 1 N N N 23.122 -3.440  10.267 23.122 -3.440  10.267 H2   6SG 38 
6SG H3  H3  H  0 1 N N N 23.066 -3.268  6.712  23.066 -3.267  6.712  H3   6SG 39 
6SG H4  H4  H  0 1 N N N 26.222 -4.967  6.255  26.222 -4.967  6.255  H4   6SG 40 
6SG H5  H5  H  0 1 N N N 25.954 -4.135  3.238  25.954 -4.135  3.238  H5   6SG 41 
6SG H6  H6  H  0 1 N N N 27.486 -4.653  4.020  27.486 -4.653  4.020  H6   6SG 42 
6SG H7  H7  H  0 1 N N N 18.943 -0.288  11.294 18.943 -0.288  11.294 H7   6SG 43 
6SG H8  H8  H  0 1 N N N 19.724 -1.344  12.264 19.724 -1.344  12.264 H8   6SG 44 
6SG H10 H10 H  0 1 N N N 19.845 -1.161  9.352  19.845 -1.161  9.352  H10  6SG 45 
6SG H12 H12 H  0 1 N N N 21.994 -2.350  10.586 21.994 -2.350  10.586 H12  6SG 46 
6SG H13 H13 H  0 1 N N N 20.818 -3.705  10.497 20.818 -3.705  10.497 H13  6SG 47 
6SG H14 H14 H  0 1 N N N 20.436 -3.214  8.043  20.436 -3.214  8.043  H14  6SG 48 
6SG H15 H15 H  0 1 N N N 21.610 -1.857  8.131  21.610 -1.857  8.131  H15  6SG 49 
6SG H16 H16 H  0 1 N N N 22.061 -4.799  8.985  22.061 -4.799  8.985  H16  6SG 50 
6SG H17 H17 H  0 1 N N N 18.459 -4.399  11.055 18.459 -4.399  11.055 H17  6SG 51 
6SG H18 H18 H  0 1 N N N 27.404 -0.921  4.593  27.404 -0.921  4.593  H18  6SG 52 
6SG H19 H19 H  0 1 N N N 25.062 -7.999  9.002  25.062 -7.999  9.002  H19  6SG 53 
6SG H20 H20 H  0 1 N N N 23.658 -9.115  9.111  23.658 -9.115  9.111  H20  6SG 54 
6SG H21 H21 H  0 1 N N N 26.428 -9.611  8.039  26.428 -9.611  8.039  H21  6SG 55 
6SG H23 H23 H  0 1 N N N 25.761 -10.135 4.955  25.761 -10.135 4.955  H23  6SG 56 
6SG H25 H25 H  0 1 N N N 25.951 -11.643 5.913  25.951 -11.643 5.913  H25  6SG 57 
6SG H9  H9  H  0 1 N N N 27.191 -8.324  2.773  27.191 -8.324  2.773  H9   6SG 58 
# 
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 
6SG CB1 CA1 DOUB N Z 1  
6SG CB1 SG  SING N N 2  
6SG OE1 CD  SING N N 3  
6SG O11 C11 DOUB N N 4  
6SG N1  CA1 SING N N 5  
6SG N1  CD  SING N N 6  
6SG CA1 C7  SING N N 7  
6SG N2  C7  SING N N 8  
6SG CA2 C8  SING N N 9  
6SG O2  C8  DOUB N N 10 
6SG N   CA  SING N N 11 
6SG CA  CB  SING N N 12 
6SG C   O   DOUB N N 13 
6SG C   OXT SING N N 14 
6SG CB  CG  SING N N 15 
6SG CG  CD  SING N N 16 
6SG SG  C10 SING N N 17 
6SG C7  O1  DOUB N N 18 
6SG C8  OXS SING N N 19 
6SG C11 N11 SING N N 20 
6SG C12 C20 SING N N 21 
6SG C20 C21 SING N N 22 
6SG C20 C24 SING N N 23 
6SG C20 FE  SING N N 24 
6SG C21 C22 DOUB N N 25 
6SG C21 FE  SING N N 26 
6SG C22 C23 SING N N 27 
6SG C22 FE  SING N N 28 
6SG C23 C24 DOUB N N 29 
6SG C23 FE  SING N N 30 
6SG C24 FE  SING N N 31 
6SG C30 C31 SING N N 32 
6SG C30 C34 DOUB N N 33 
6SG C30 FE  SING N N 34 
6SG C31 C32 SING N N 35 
6SG C31 FE  SING N N 36 
6SG C32 C33 DOUB N N 37 
6SG C32 FE  SING N N 38 
6SG C33 C34 SING N N 39 
6SG C33 FE  SING N N 40 
6SG C34 FE  SING N N 41 
6SG C10 C11 SING N N 42 
6SG CA  C   SING N N 43 
6SG N11 C12 SING N N 44 
6SG N2  CA2 SING N N 45 
6SG CB1 H1  SING N N 46 
6SG OE1 H2  SING N N 47 
6SG N1  H3  SING N N 48 
6SG N2  H4  SING N N 49 
6SG CA2 H5  SING N N 50 
6SG CA2 H6  SING N N 51 
6SG N   H7  SING N N 52 
6SG N   H8  SING N N 53 
6SG CA  H10 SING N N 54 
6SG CB  H12 SING N N 55 
6SG CB  H13 SING N N 56 
6SG CG  H14 SING N N 57 
6SG CG  H15 SING N N 58 
6SG CD  H16 SING N N 59 
6SG OXT H17 SING N N 60 
6SG OXS H18 SING N N 61 
6SG C10 H19 SING N N 62 
6SG C10 H20 SING N N 63 
6SG N11 H21 SING N N 64 
6SG C12 H23 SING N N 65 
6SG C12 H25 SING N N 66 
6SG C31 H9  SING N N 67 
# 
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 
6SG InChI            InChI                1.03  
"InChI=1S/C18H21N4O7S.C5H.Fe/c19-12(18(28)29)5-6-14(23)22-13(17(27)21-8-16(25)26)9-30-10-15(24)20-7-11-3-1-2-4-11;1-2-4-5-3-1;/h9,12,14,22-23H,5-8,10,19H2,(H,20,24)(H,21,27)(H,25,26)(H,28,29);1H;/b13-9-;;/t12-,14-;;/m0../s1" 
6SG InChIKey         InChI                1.03  YCCQHRSSRZGKAH-KIQGZJGMSA-N 
6SG SMILES_CANONICAL CACTVS               3.385 "[Fe].N[C@@H](CC[C@H](O)N\C(=C/SCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2" 
6SG SMILES           CACTVS               3.385 "[Fe].N[CH](CC[CH](O)NC(=CSCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2" 
6SG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(C[C@@H](N/C(=C\SCC(=O)NCC12C3=C4[Fe]3156789(C4=C52)C1C6=C7C8=C91)/C(=O)NCC(=O)O)O)[C@@H](C(=O)O)N" 
6SG SMILES           "OpenEye OEToolkits" 2.0.5 "C(CC(NC(=CSCC(=O)NCC12C3=C4[Fe]3156789(C4=C52)C1C6=C7C8=C91)C(=O)NCC(=O)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 
6SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 
;(2~{S},5~{S})-2-azanyl-5-[[(~{Z})-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-1-[2-oxidanylidene-2-(spiro[1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-2,4-diene-1,1'-1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-3,5-diene]-2'-ylmethylamino)ethyl]sulfanyl-prop-1-en-2-yl]amino]-5-oxidanyl-pentanoic 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 
6SG "Create component" 2016-06-15 EBI  
6SG "Initial release"  2017-06-28 RCSB 
# 
