BioLiP

PDB

BioLiP

PDB CCD ID:

A1AD8

Number of entries in BioLiP:

Chemical formula:

C19 H17 F N6 O

InChI:

InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24)

InChIKey:

WZMIWVZGYMKUDV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH]ncc21
CACTVS 3.385	CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)c4ccnc5[nH]ncc45
OpenEye OEToolkits 2.0.7	CC1(Cn2c(c(c(n2)c3ccc(cn3)F)c4ccnc5c4cn[nH]5)CO1)C

Name:

(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

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).