BioLiP

PDB

BioLiP

PDB CCD ID:

H1K

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl N4 O3

InChI:

InChI=1S/C13H13ClN4O3/c1-20-10-6-11(21-2)9(5-8(10)14)17-13(19)18-12-7-15-3-4-16-12/h3-7H,1-2H3,(H2,16,17,18,19)

InChIKey:

YHZULYLGPVGRKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl
ACDLabs 12.01	O=C(Nc1nccnc1)Nc2cc(Cl)c(OC)cc2OC
OpenEye OEToolkits 1.7.6	COc1cc(c(cc1NC(=O)Nc2cnccn2)Cl)OC

Name:

1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea

ChEMBL:

CHEMBL549867

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).