BioLiP

PDB

BioLiP

PDB CCD ID:

A1BO2

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2 S

InChI:

InChI=1S/C13H15N3O2S/c14-7-11-9(3-5-19-11)6-12(17)16-4-1-2-10(8-16)13(15)18/h3,5,10H,1-2,4,6,8H2,(H2,15,18)/t10-/m0/s1

InChIKey:

AQMCQXPYDBYMNV-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccsc2C#N
OpenEye OEToolkits 3.1.0.0	c1csc(c1CC(=O)N2CCCC(C2)C(=O)N)C#N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccsc2C#N
ACDLabs 14.52	O=C(Cc1ccsc1C#N)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1csc(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)C#N

Name:

(3S)-1-[(2-cyanothiophen-3-yl)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).