BioLiP

PDB

BioLiP

PDB CCD ID:

A1AD9

Number of entries in BioLiP:

Chemical formula:

C17 H13 F N4

InChI:

InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20)

InChIKey:

PURIVPGRKIUWCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4
ACDLabs 12.01	Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]4

Name:

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

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).