BioLiP

PDB

BioLiP

PDB CCD ID:

JU6

Number of entries in BioLiP:

Chemical formula:

C24 H26 F N7 O

InChI:

InChI=1S/C24H26FN7O/c1-15-24(28-19-5-3-2-4-18(19)26-15)20-12-22-29-21(31-9-6-16(25)14-31)13-23(32(22)30-20)27-17-7-10-33-11-8-17/h2-5,12-13,16-17,27H,6-11,14H2,1H3

InChIKey:

WJHNQPZRFNFKBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CCC(C6)F
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CC[C@H](C6)F
CACTVS 3.385	Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[CH](F)C6
CACTVS 3.385	Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[C@@H](F)C6
ACDLabs 12.01	FC1CCN(C1)c1cc(NC2CCOCC2)n2nc(cc2n1)c1nc2ccccc2nc1C

Name:

(8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-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).