BioLiP

PDB

BioLiP

PDB CCD ID:

ZSS

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N2 S

InChI:

InChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1

InChIKey:

LMPMLIXDHLWEBJ-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](SC(N)=N)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\S[C@H](C)c1ccc(cc1)Cl
ACDLabs 12.01	Clc1ccc(cc1)C(C)SC(=N)N
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)Cl)SC(=N)N
CACTVS 3.385	C[C@@H](SC(N)=N)c1ccc(Cl)cc1

Name:

(1R)-1-(4-chlorophenyl)ethyl carbamimidothioate

ZINC:

ZINC000073658678

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).