BioLiP

PDB

BioLiP

PDB CCD ID:

A1JMP

Number of entries in BioLiP:

Chemical formula:

C27 H32 F4 N8 O2

InChI:

InChI=1S/C27H32F4N8O2/c1-26(2,3)39-13-16(11-33-39)25(40)32-12-23-35-24(36-41-23)22-10-17-19(34-20-8-9-37(4)14-18(20)28)6-5-7-21(17)38(22)15-27(29,30)31/h5-7,10-11,13,18,20,34H,8-9,12,14-15H2,1-4H3,(H,32,40)/t18-,20+/m0/s1

InChIKey:

APGSTYOSWBCZAT-AZUAARDMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CC[CH](Nc2cccc3n(CC(F)(F)F)c(cc23)c4noc(CNC(=O)c5cnn(c5)C(C)(C)C)n4)[CH](F)C1
OpenEye OEToolkits 2.0.7	CC(C)(C)n1cc(cn1)C(=O)NCc2nc(no2)c3cc4c(cccc4n3CC(F)(F)F)N[C@@H]5CCN(C[C@@H]5F)C
CACTVS 3.385	CN1CC[C@@H](Nc2cccc3n(CC(F)(F)F)c(cc23)c4noc(CNC(=O)c5cnn(c5)C(C)(C)C)n4)[C@@H](F)C1
OpenEye OEToolkits 2.0.7	CC(C)(C)n1cc(cn1)C(=O)NCc2nc(no2)c3cc4c(cccc4n3CC(F)(F)F)NC5CCN(CC5F)C

Name:

1-~{tert}-butyl-~{N}-[[3-[4-[[(3~{S},4~{R})-3-fluoranyl-1-methyl-piperidin-4-yl]amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-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).