SEQ2FUN

BioLiP

PDB CCD ID: GBI
Number of entries in BioLiP: 2
Chemical formula: C17 H22 I N3 O6 S
InChI: InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKey: AHWSFXKKIDTZBI-STQMWFEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)I)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04Ic1cc(ccc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O
Name:S-(3-IODOBENZYL)GLUTATHIONE
DrugBank: DB04341
ZINC: ZINC000014881179
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).