BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8M

Number of entries in BioLiP:

Chemical formula:

C25 H26 F N3 O5

InChI:

InChI=1S/C25H26FN3O5/c1-3-21(33-18-9-6-16(7-10-18)22(31)15-4-5-15)25-28-23(29-34-25)17-8-11-19(20(26)12-17)24(32)27-14(2)13-30/h6-12,14-15,21,30H,3-5,13H2,1-2H3,(H,27,32)/t14-,21-/m1/s1

InChIKey:

LRXRIKVDAVVQCP-SPLOXXLWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3)c4ccc(C(=O)N[C@H](C)CO)c(F)c4
OpenEye OEToolkits 2.0.7	CCC(c1nc(no1)c2ccc(c(c2)F)C(=O)NC(C)CO)Oc3ccc(cc3)C(=O)C4CC4
OpenEye OEToolkits 2.0.7	CC[C@H](c1nc(no1)c2ccc(c(c2)F)C(=O)N[C@H](C)CO)Oc3ccc(cc3)C(=O)C4CC4
CACTVS 3.385	CC[CH](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3)c4ccc(C(=O)N[CH](C)CO)c(F)c4

Name:

4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide;
Firuglipel

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).