BioLiP

PDB

BioLiP

PDB CCD ID:

E71

Number of entries in BioLiP:

Chemical formula:

C21 H12 F2 N4 O

InChI:

InChI=1S/C21H12F2N4O/c22-18-3-1-2-14(19(18)23)17-11-27-28-20(17)16-10-26-21-15(16)8-13(9-25-21)12-4-6-24-7-5-12/h1-11H,(H,25,26)

InChIKey:

PDSVBDXSUMHLAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4)c5ccncc5
CACTVS 3.370	Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5
ACDLabs 12.01	Fc1cccc(c1F)c2c(onc2)c5c4cc(c3ccncc3)cnc4nc5

Name:

3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

ZINC:

ZINC000071788641

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).