BioLiP

PDB

BioLiP

PDB CCD ID:

T2V

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O S

InChI:

InChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1

InChIKey:

VRHLKEQAZUIMQF-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCCC(C1)c2nc3ccccc3s2
CACTVS 3.385	CC(=O)N1CCC[CH](C1)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC[C@H](C1)c2nc3ccccc3s2
CACTVS 3.385	CC(=O)N1CCC[C@H](C1)c2sc3ccccc3n2
ACDLabs 12.01	n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3

Name:

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

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).