BioLiP

PDB

BioLiP

PDB CCD ID:

5T6

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl F2 N3 O2

InChI:

InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1

InChIKey:

UQLVXWKMSVKVGL-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 2.0.4	Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl
CACTVS 3.385	Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 2.0.4	Cc1cc(ccc1OC(F)F)C2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl

Name:

(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine

ZINC:

ZINC000118524959

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).