BioLiP

PDB

BioLiP

PDB CCD ID:

XAK

Number of entries in BioLiP:

Chemical formula:

C7 H13 N3 O4 S

InChI:

InChI=1S/C7H13N3O4S/c8-4(2-15-3-6(12)13)7(14)10-1-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1

InChIKey:

ZZXDBFLMVILUCE-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C([C@@H](C(=O)NCC(=O)N)N)SCC(=O)O
OpenEye OEToolkits 2.0.7	C(C(C(=O)NCC(=O)N)N)SCC(=O)O
ACDLabs 12.01	O=C(NCC(N)=O)C(N)CSCC(O)=O
CACTVS 3.385	N[C@@H](CSCC(O)=O)C(=O)NCC(N)=O
CACTVS 3.385	N[CH](CSCC(O)=O)C(=O)NCC(N)=O

Name:

S-(carboxymethyl)-L-cysteinylglycinamide

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).