BioLiP

PDB

BioLiP

PDB CCD ID:

A1CTV

Number of entries in BioLiP:

Chemical formula:

C20 H19 F6 N7 O2

InChI:

InChI=1S/C20H19F6N7O2/c21-19(22,23)10-33-14-5-12(27-6-11(14)7-29-33)15-13(8-28-31-15)30-16(34)32-4-3-18(35,20(24,25)26)9-17(32)1-2-17/h5-8,35H,1-4,9-10H2,(H,28,31)(H,30,34)/t18-/m1/s1

InChIKey:

HGQYUHFFAIXWDI-GOSISDBHSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cn[NH]c1c1cc2n(CC(F)(F)F)ncc2cn1)N1CCC(O)(CC21CC2)C(F)(F)F
CACTVS 3.385	O[C@@]1(CCN(C(=O)Nc2cn[nH]c2c3cc4n(CC(F)(F)F)ncc4cn3)C5(CC5)C1)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1c2c(cnc1c3c(cn[nH]3)NC(=O)N4CCC(CC45CC5)(C(F)(F)F)O)cnn2CC(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1c2c(cnc1c3c(cn[nH]3)NC(=O)N4CC[C@@](CC45CC5)(C(F)(F)F)O)cnn2CC(F)(F)F
CACTVS 3.385	O[C]1(CCN(C(=O)Nc2cn[nH]c2c3cc4n(CC(F)(F)F)ncc4cn3)C5(CC5)C1)C(F)(F)F

Name:

(7R)-7-hydroxy-N-{(5P)-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-1H-pyrazol-4-yl}-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-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).