BioLiP

PDB

BioLiP

PDB CCD ID:

H94

Number of entries in BioLiP:

Chemical formula:

C19 H16 F6 N6 O2

InChI:

InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1

InChIKey:

VTEXGUOJJDWHCA-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)CC4(C(F)(F)F)O)C#N)C(F)(F)F
CACTVS 3.385	O[C@@]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#N)C(F)(F)F
CACTVS 3.385	O[C]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F
ACDLabs 12.01	c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O

Name:

6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile

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).