BioLiP

PDB

BioLiP

PDB CCD ID:

5ZN

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O4

InChI:

InChI=1S/C16H15ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7,9H,3-6,8H2,(H,19,23,25)

InChIKey:

KUILKXDVCXJXPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(ccc1C=O)N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3)Cl)C=O
ACDLabs 12.01	O=C(C=1CC(=O)NC(=O)N=1)N1CCN(CC1)c1ccc(C=O)c(Cl)c1

Name:

2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde

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).