BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4B

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O S

InChI:

InChI=1S/C11H16N2OS/c1-8-5-3-4-6-13(8)11(14)10-9(2)12-7-15-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1

InChIKey:

YWRNHBFWWBSTNH-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(N1CCCCC1C)c1scnc1C
OpenEye OEToolkits 3.1.0.0	Cc1c(scn1)C(=O)N2CCCC[C@@H]2C
CACTVS 3.385	C[CH]1CCCCN1C(=O)c2scnc2C
CACTVS 3.385	C[C@H]1CCCCN1C(=O)c2scnc2C
OpenEye OEToolkits 3.1.0.0	Cc1c(scn1)C(=O)N2CCCCC2C

Name:

[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone

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).