BioLiP

PDB

BioLiP

PDB CCD ID:

8AY

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O2 S

InChI:

InChI=1S/C13H16N2O2S/c1-7(2)8-3-4-10-11(5-8)18-12(15-10)6-9(14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)/t9-/m0/s1

InChIKey:

FHFZVXAZMGSTPH-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccc2nc(C[CH](N)C(O)=O)sc2c1
ACDLabs 12.01	C(C)(C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2
OpenEye OEToolkits 2.0.6	CC(C)c1ccc2c(c1)sc(n2)CC(C(=O)O)N
CACTVS 3.385	CC(C)c1ccc2nc(C[C@H](N)C(O)=O)sc2c1
OpenEye OEToolkits 2.0.6	CC(C)c1ccc2c(c1)sc(n2)C[C@@H](C(=O)O)N

Name:

3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine

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).