BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5K

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl N4 O2

InChI:

InChI=1S/C12H15ClN4O2/c13-11-9(5-15-7-16-11)4-10(18)17-3-1-2-8(6-17)12(14)19/h5,7-8H,1-4,6H2,(H2,14,19)/t8-/m0/s1

InChIKey:

XPAHSYNCKBEQTK-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(c(ncn1)Cl)CC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(Cc1cncnc1Cl)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cncnc2Cl
OpenEye OEToolkits 3.1.0.0	c1c(c(ncn1)Cl)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cncnc2Cl

Name:

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