BioLiP

PDB

BioLiP

PDB CCD ID:

YNB

Number of entries in BioLiP:

Chemical formula:

C22 H22 F3 N7 O4

InChI:

InChI=1S/C22H22F3N7O4/c1-13-8-16(36-22(23,24)25)3-2-14(13)12-35-21(34)31-6-7-32-15(10-31)9-18(28-32)20(33)30-5-4-17-19(11-30)27-29-26-17/h2-3,8-9H,4-7,10-12H2,1H3,(H,26,27,29)

InChIKey:

ADUKTAWVTISOHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1COC(=O)N2CCn3c(cc(n3)C(=O)N4CCc5c(nn[nH]5)C4)C2)OC(F)(F)F
CACTVS 3.385	Cc1cc(OC(F)(F)F)ccc1COC(=O)N2CCn3nc(cc3C2)C(=O)N4CCc5[nH]nnc5C4
ACDLabs 12.01	FC(F)(F)Oc1ccc(COC(=O)N2Cc3cc(nn3CC2)C(=O)N2CCc3[NH]nnc3C2)c(C)c1

Name:

[2-methyl-4-(trifluoromethoxy)phenyl]methyl (8R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

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).