BioLiP

PDB

BioLiP

PDB CCD ID:

A1LYC

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N2 O S

InChI:

InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)/t12-/m0/s1

InChIKey:

AZYDQCGCBQYFSE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](C(=O)Nc1sccn1)c2ccc(Cl)cc2
CACTVS 3.385	CC(C)[C@H](C(=O)Nc1sccn1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc(cc1)Cl)C(=O)Nc2nccs2
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)Nc2nccs2

Name:

(2~{S})-2-(4-chlorophenyl)-3-methyl-~{N}-(1,3-thiazol-2-yl)butanamide

ChEMBL:

CHEMBL594671

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).