BioLiP

PDB

BioLiP

PDB CCD ID:

G5W

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O3 S

InChI:

InChI=1S/C15H17N3O3S/c1-8(16)14(20)18-15-17-12(9(2)19)13(22-15)10-5-4-6-11(7-10)21-3/h4-8H,16H2,1-3H3,(H,17,18,20)/t8-/m1/s1

InChIKey:

RXAAAHIWJRPSEA-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)c2sc(NC(=O)[C@@H](C)N)nc2C(C)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cccc(c2)OC)C(=O)C)N
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)OC)C(=O)C)N
CACTVS 3.385	COc1cccc(c1)c2sc(NC(=O)[CH](C)N)nc2C(C)=O

Name:

(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

ChEMBL:

CHEMBL4632838

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).