BioLiP

PDB

BioLiP

PDB CCD ID:

SW5

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N5

InChI:

InChI=1S/C22H22FN5/c23-19-3-1-15(2-4-19)9-17-12-26-22-21(17)10-16(11-25-22)18-13-27-28(14-18)20-5-7-24-8-6-20/h1-4,10-14,20,24H,5-9H2,(H,25,26)

InChIKey:

YNHYKEIIJAKBHQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)F
CACTVS 3.385	Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)cc1

Name:

3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine

ChEMBL:

CHEMBL4792886

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).