BioLiP

PDB

BioLiP

PDB CCD ID:

SWN

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5

InChI:

InChI=1S/C22H23N5/c1-2-4-16(5-3-1)10-18-13-25-22-21(18)11-17(12-24-22)19-14-26-27(15-19)20-6-8-23-9-7-20/h1-5,11-15,20,23H,6-10H2,(H,24,25)

InChIKey:

UVTQCOUVBMODTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5
CACTVS 3.385	C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(Cc5ccccc5)c4c3

Name:

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

ChEMBL:

CHEMBL4784342

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).