BioLiP

PDB

BioLiP

PDB CCD ID:

5TP

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O S

InChI:

InChI=1S/C11H16N2OS/c14-10(11-13-7-8-15-11)5-4-9-3-1-2-6-12-9/h7-9,12H,1-6H2/t9-/m1/s1

InChIKey:

PJAJLCKKKBOBSB-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1nccs1)CCC2NCCCC2
CACTVS 3.370	O=C(CC[CH]1CCCCN1)c2sccn2
CACTVS 3.370	O=C(CC[C@H]1CCCCN1)c2sccn2
OpenEye OEToolkits 1.7.0	c1csc(n1)C(=O)CCC2CCCCN2
OpenEye OEToolkits 1.7.0	c1csc(n1)C(=O)CC[C@H]2CCCCN2

Name:

3-[(2R)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-one

ZINC:

ZINC000098208526

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).