BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5T

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O2

InChI:

InChI=1S/C13H15N5O2/c14-5-11-10(6-16-8-17-11)4-12(19)18-3-1-2-9(7-18)13(15)20/h6,8-9H,1-4,7H2,(H2,15,20)/t9-/m0/s1

InChIKey:

WXXXEMOOVWCNSU-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cncnc2C#N
OpenEye OEToolkits 3.1.0.0	c1c(c(ncn1)C#N)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cncnc2C#N
ACDLabs 14.52	O=C(Cc1cncnc1C#N)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1c(c(ncn1)C#N)CC(=O)N2CCCC(C2)C(=O)N

Name:

(3S)-1-[(4-cyanopyrimidin-5-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).