BioLiP

PDB

BioLiP

PDB CCD ID:

JUC

Number of entries in BioLiP:

Chemical formula:

C25 H28 F N7 O

InChI:

InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3

InChIKey:

XJHYZPHNGDXRJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CC[C@H](C6)F
CACTVS 3.385	CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6
CACTVS 3.385	CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[C@@H](F)C6
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F
ACDLabs 12.01	CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC(F)C1)C1CCOCC1

Name:

(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

ChEMBL:

CHEMBL5315514

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).