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BioLiP

PDB CCD ID: 6SG
Number of entries in BioLiP: 2
Chemical formula: C23 H22 Fe N4 O7 S
InChI: 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
InChIKey: YCCQHRSSRZGKAH-KIQGZJGMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C(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
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
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
OpenEye OEToolkits 2.0.5C(CC(NC(=CSCC(=O)NCC12C3=C4[Fe]3156789(C4=C52)C1C6=C7C8=C91)C(=O)NCC(=O)O)O)C(C(=O)O)N
Name:S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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