BioLiP

PDB

BioLiP

PDB CCD ID:

ZS3

Number of entries in BioLiP:

Chemical formula:

C21 H18 F2 N8 O2

InChI:

InChI=1S/C21H18F2N8O2/c1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19/h2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32)/t13-,15+/m0/s1

InChIKey:

FFJRAFFUQOURPS-DZGCQCFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1cc(nc2n1ncc2C(=O)N[C@@H]3C[C@@H]3F)NC4=CC=CN(C4=O)c5c(cccn5)F
ACDLabs 12.01	Fc1cccnc1N1C=CC=C(Nc2cc(NC)n3ncc(c3n2)C(=O)NC2CC2F)C1=O
CACTVS 3.385	CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[CH]5C[CH]5F
CACTVS 3.385	CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[C@@H]5C[C@@H]5F
OpenEye OEToolkits 2.0.7	CNc1cc(nc2n1ncc2C(=O)NC3CC3F)NC4=CC=CN(C4=O)c5c(cccn5)F

Name:

(8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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).