BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4D

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O2 S

InChI:

InChI=1S/C16H22N2O2S/c1-11-7-13(16(17)20)10-18(9-11)15(19)8-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13-/m0/s1

InChIKey:

KCUWPJSIVYQWJM-AAEUAGOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC1CC(CN(C1)C(=O)Cc1ccccc1SC)C(N)=O
OpenEye OEToolkits 3.1.0.0	C[C@H]1C[C@@H](CN(C1)C(=O)Cc2ccccc2SC)C(=O)N
OpenEye OEToolkits 3.1.0.0	CC1CC(CN(C1)C(=O)Cc2ccccc2SC)C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[CH](C)C[CH](C2)C(N)=O
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[C@@H](C)C[C@@H](C2)C(N)=O

Name:

(3S,5S)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide

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).