BioLiP

PDB

BioLiP

PDB CCD ID:

A42

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N5 O3

InChI:

InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)

InChIKey:

URQYPXQXSVUVRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC
OpenEye OEToolkits 1.5.0	COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC
CACTVS 3.341	COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl

Name:

1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

ChEMBL:

CHEMBL207994

DrugBank:

DB07314

ZINC:

ZINC000014956359

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).