BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5B

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O3 S

InChI:

InChI=1S/C16H21N3O3S/c1-23-13-5-3-2-4-10(13)7-14(20)19-8-11(15(17)21)6-12(9-19)16(18)22/h2-5,11-12H,6-9H2,1H3,(H2,17,21)(H2,18,22)/t11-,12+

InChIKey:

QGOOPSUEGGPXHT-TXEJJXNPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[CH](C[CH](C2)C(N)=O)C(N)=O
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CC(CC(C1)C(N)=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2C[C@@H](C[C@@H](C2)C(=O)N)C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2C[C@@H](C[C@@H](C2)C(N)=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CC(CC(C2)C(=O)N)C(=O)N

Name:

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

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).