BioLiP

PDB

BioLiP

PDB CCD ID:

8D5

Number of entries in BioLiP:

Chemical formula:

C21 H17 F3 N2 O4

InChI:

InChI=1S/C21H17F3N2O4/c22-21(23,24)30-17-3-1-2-15(10-17)19-25-11-18(29-19)13-4-6-14(7-5-13)20(28)26-9-8-16(27)12-26/h1-7,10-11,16,27H,8-9,12H2/t16-/m1/s1

InChIKey:

WOOSSZQGADQQEA-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC(F)(F)F)c2ncc(o2)c3ccc(cc3)C(=O)N4CCC(C4)O
CACTVS 3.385	O[CH]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC(F)(F)F)c2ncc(o2)c3ccc(cc3)C(=O)N4CC[C@H](C4)O
CACTVS 3.385	O[C@@H]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4

Name:

[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone

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).