BioLiP

PDB

BioLiP

PDB CCD ID:

O94

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N4 O2

InChI:

InChI=1S/C19H19FN4O2/c20-14-5-3-12(4-6-14)10-17(26)24-9-1-2-13(11-24)18-15-7-8-16(25)21-19(15)23-22-18/h3-8,13H,1-2,9-11H2,(H2,21,22,23,25)/t13-/m0/s1

InChIKey:

JKWFFWGCDOMXTH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)N2CCC[C@@H](C2)c3c4ccc(nc4[nH]n3)O)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)N2CCCC(C2)c3c4ccc(nc4[nH]n3)O)F
CACTVS 3.385	Oc1ccc2c([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1

Name:

2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone

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).