BioLiP

PDB

BioLiP

PDB CCD ID:

FFG

Number of entries in BioLiP:

Chemical formula:

C32 H28 F3 N7 O3

InChI:

InChI=1S/C32H28F3N7O3/c33-32(34,35)28-26-13-15-41(30(44)27(26)42(39-28)23-6-3-5-20(16-23)29-36-31(45)38-37-29)22-10-8-19(9-11-22)25-7-2-1-4-21(25)17-40-14-12-24(43)18-40/h1-11,16,24,43H,12-15,17-18H2,(H2,36,37,38,45)/t24-/m1/s1

InChIKey:

YBWAYLVOTDFQQI-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O
CACTVS 3.341	O[C@@H]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F
CACTVS 3.341	O[CH]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O
ACDLabs 10.04	O=C1NC(=NN1)c2cc(ccc2)n7nc(c6c7C(=O)N(c5ccc(c3ccccc3CN4CCC(O)C4)cc5)CC6)C(F)(F)F

Name:

(R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one;
6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one

ChEMBL:

CHEMBL577677

ZINC:

ZINC000049709720

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).