BioLiP

PDB

BioLiP

PDB CCD ID:

CCS

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O4 S

InChI:

InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

InChIKey:

GBFLZEXEOZUWRN-VKHMYHEASA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CSCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C(C(C(=O)O)N)SCC(=O)O
ACDLabs 10.04	O=C(O)C(N)CSCC(=O)O
OpenEye OEToolkits 1.5.0	C([C@@H](C(=O)O)N)SCC(=O)O
CACTVS 3.341	N[C@@H](CSCC(O)=O)C(O)=O

Name:

CARBOXYMETHYLATED CYSTEINE

ChEMBL:

CHEMBL396416

DrugBank:

DB04339

ZINC:

ZINC000001529732

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).