BioLiP

PDB

BioLiP

PDB CCD ID:

A1AD7

Number of entries in BioLiP:

Chemical formula:

C16 H12 F N5

InChI:

InChI=1S/C16H12FN5/c1-22-9-13(11-4-6-18-16-12(11)5-7-19-16)15(21-22)14-3-2-10(17)8-20-14/h2-9H,1H3,(H,18,19)

InChIKey:

OAUWJBUJGOVSTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4
ACDLabs 12.01	Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]4

Name:

(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-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).