BioLiP

PDB

BioLiP

PDB CCD ID:

4XO

Number of entries in BioLiP:

Chemical formula:

C21 H16 N8

InChI:

InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)

InChIKey:

IYSJEEHVVBKNIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N
OpenEye OEToolkits 1.9.2	Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N
CACTVS 3.385	Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N

Name:

6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile

ZINC:

ZINC000263620582

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).