BioLiP

PDB

BioLiP

PDB CCD ID:

DC2

Number of entries in BioLiP:

Chemical formula:

C7 H11 Cl2 N O3 S

InChI:

InChI=1S/C7H11Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1

InChIKey:

IORNBBWVBAMRIG-NTSWFWBYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(=O)N[C@@H](CS[C@H](CCl)Cl)C(=O)O
CACTVS 3.370	CC(=O)N[CH](CS[CH](Cl)CCl)C(O)=O
OpenEye OEToolkits 1.7.0	CC(=O)NC(CSC(CCl)Cl)C(=O)O
CACTVS 3.370	CC(=O)N[C@@H](CS[C@@H](Cl)CCl)C(O)=O
ACDLabs 12.01	O=C(NC(C(=O)O)CSC(Cl)CCl)C

Name:

N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine

ZINC:

ZINC000058631730

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).