BioLiP

PDB

BioLiP

PDB CCD ID:

3DK

Number of entries in BioLiP:

Chemical formula:

C21 H16 F2 N6

InChI:

InChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)

InChIKey:

SDWMCZUOCJDBOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cc(c(F)cc1)Cn2ncc(c2)c5c4cc(c3cn(nc3)C)cnc4nc5
CACTVS 3.370	Cn1cc(cn1)c2cnc3[nH]cc(c4cnn(Cc5cc(F)ccc5F)c4)c3c2
OpenEye OEToolkits 1.7.6	Cn1cc(cn1)c2cc3c(c[nH]c3nc2)c4cnn(c4)Cc5cc(ccc5F)F

Name:

3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

ChEMBL:

CHEMBL2418761

ZINC:

ZINC000095921281

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).