BioLiP

PDB

BioLiP

PDB CCD ID:

UQD

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N5 O

InChI:

InChI=1S/C18H16ClN5O/c1-10-2-4-11(5-3-10)15-16(25)18(23-9-22-15)24-14-7-6-12(17(20)21)8-13(14)19/h2-9,25H,1H3,(H3,20,21)(H,22,23,24)

InChIKey:

SNGWZJUYWHIFIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2O
ACDLabs 12.01	n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(/C(N)=N)cc3Cl
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(c(c1)Cl)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3Cl)C(=N)N)O

Name:

3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide

ChEMBL:

CHEMBL4643810

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).