BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELI

Number of entries in BioLiP:

Chemical formula:

C15 H18 Br N7

InChI:

InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1

InChIKey:

GMIZZEXBPRLVIV-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)C4CCCNC4
CACTVS 3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@H]4CCCNC4
CACTVS 3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[CH]4CCCNC4
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)[C@H]4CCCNC4

Name:

6-bromanyl-3-(1-methylpyrazol-4-yl)-5-[(3~{S})-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-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).