BioLiP

PDB

BioLiP

PDB CCD ID:

A1ESY

Number of entries in BioLiP:

Chemical formula:

C25 H28 F4 N3 O6 P

InChI:

InChI=1S/C25H28F4N3O6P/c26-21-11-16(6-7-18(21)12-24(30,13-33)14-37-39(34,35)36)22-31-23(38-32-22)17-8-9-19(15-4-2-1-3-5-15)20(10-17)25(27,28)29/h6-11,15,33H,1-5,12-14,30H2,(H2,34,35,36)/t24-/m0/s1

InChIKey:

FETMQOSQLANUBC-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@](CO)(CO[P](O)(O)=O)Cc1ccc(cc1F)c2noc(n2)c3ccc(C4CCCCC4)c(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)C4CCCCC4)F)CC(CO)(COP(=O)(O)O)N
OpenEye OEToolkits 2.0.7	c1cc(c(cc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)C4CCCCC4)F)C[C@](CO)(COP(=O)(O)O)N
CACTVS 3.385	N[C](CO)(CO[P](O)(O)=O)Cc1ccc(cc1F)c2noc(n2)c3ccc(C4CCCCC4)c(c3)C(F)(F)F

Name:

[(2~{S})-2-azanyl-2-[[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-phenyl]methyl]-3-oxidanyl-propyl] dihydrogen phosphate

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).