BioLiP

PDB

BioLiP

PDB CCD ID:

C9U

Number of entries in BioLiP:

Chemical formula:

C24 H26 N8

InChI:

InChI=1S/C24H26N8/c1-2-32-17-21(23(30-32)18-4-3-10-26-16-18)22-9-11-27-24(29-22)28-19-5-7-20(8-6-19)31-14-12-25-13-15-31/h3-11,16-17,25H,2,12-15H2,1H3,(H,27,28,29)

InChIKey:

FOCILHGCJYYBPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5
CACTVS 3.385	CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5

Name:

4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

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).