BioLiP

PDB

BioLiP

PDB CCD ID:

GSH

Number of entries in BioLiP:

1166

Chemical formula:

C10 H17 N3 O6 S

InChI:

InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

InChIKey:

RWSXRVCMGQZWBV-WDSKDSINSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370	N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

Name:

GLUTATHIONE

ChEMBL:

CHEMBL1543

DrugBank:

DB00143

ZINC:

ZINC000003830891

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).