BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5R

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl N4 O2

InChI:

InChI=1S/C12H15ClN4O2/c13-12-15-4-3-9(16-12)6-10(18)17-5-1-2-8(7-17)11(14)19/h3-4,8H,1-2,5-7H2,(H2,14,19)/t8-/m0/s1

InChIKey:

UJTNPOXHMLXHKO-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2
OpenEye OEToolkits 3.1.0.0	c1cnc(nc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2
ACDLabs 14.52	O=C(Cc1ccnc(Cl)n1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1cnc(nc1CC(=O)N2CCCC(C2)C(=O)N)Cl

Name:

(3S)-1-[(2-chloropyrimidin-4-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).