BioLiP

PDB

BioLiP

PDB CCD ID:

ZI1

Number of entries in BioLiP:

Chemical formula:

C19 H12 Br F5 N2 O3

InChI:

InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1

InChIKey:

VMZXYVWYPGADSK-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F
OpenEye OEToolkits 2.0.7	C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F
CACTVS 3.385	C[C@@H](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	C[CH](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F

Name:

3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide

ZINC:

ZINC000103234482

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).