BioLiP

PDB

BioLiP

PDB CCD ID:

AHE

Number of entries in BioLiP:

Chemical formula:

C11 H19 N3 O7 S

InChI:

InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

InChIKey:

PIUSLWSYOYFRFR-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](CCC(=O)N[CH](CSCO)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04	O=C(NC(C(=O)NCC(=O)O)CSCO)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341	N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O

Name:

2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID;
S-HYDROXYMETHYL GLUTATHIONE

DrugBank:

DB04153

ZINC:

ZINC000003870218

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).