BioLiP

PDB

BioLiP

PDB CCD ID:

0A8

Number of entries in BioLiP:

Chemical formula:

C6 H11 Cl N2 O3 S

InChI:

InChI=1S/C6H11ClN2O3S/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)/t4-/m0/s1

InChIKey:

JFWAKRSZKNRPNA-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CSC(=O)NCCCl)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CSC(=O)NCCCl
CACTVS 3.341	N[CH](CSC(=O)NCCCl)C(O)=O
OpenEye OEToolkits 1.5.0	C(CCl)NC(=O)SCC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CCl)NC(=O)SC[C@@H](C(=O)O)N

Name:

S-[(2-chloroethyl)carbamoyl]-L-cysteine

ZINC:

ZINC000058632656

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).