BioLiP

PDB

BioLiP

PDB CCD ID:

CS4

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl2 N O3 S

InChI:

InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1

InChIKey:

WBRMJWLALJKZJY-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)CCSC[C@@H](C(=O)O)N)Cl)Cl
CACTVS 3.341	N[CH](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O
ACDLabs 10.04	Clc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl
CACTVS 3.341	N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O

Name:

S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE;
(R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID

DrugBank:

DB07590

ZINC:

ZINC000053683099

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).