BioLiP

PDB

BioLiP

PDB CCD ID:

VPE

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O3 S

InChI:

InChI=1S/C9H12N2O3S/c1-6(5-8(13)14)4-7(12)11-9-10-2-3-15-9/h2-3,6H,4-5H2,1H3,(H,13,14)(H,10,11,12)/t6-/m0/s1

InChIKey:

XBVSCWDDCLBNGM-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](CC(=O)Nc1nccs1)CC(=O)O
ACDLabs 12.01	O=C(CC(C)CC(=O)O)Nc1nccs1
OpenEye OEToolkits 2.0.7	CC(CC(=O)Nc1nccs1)CC(=O)O
CACTVS 3.385	C[C@H](CC(O)=O)CC(=O)Nc1sccn1
CACTVS 3.385	C[CH](CC(O)=O)CC(=O)Nc1sccn1

Name:

(3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid

ZINC:

ZINC000000544774

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).