BioLiP

PDB

BioLiP

PDB CCD ID:

L74

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N4

InChI:

InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)

InChIKey:

OGJGQVFWEPNYSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl
CACTVS 3.385	Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
ACDLabs 12.01	c2cc1c(cnc1nc2)CN3CCN(CC3)c4ccc(Cl)cc4

Name:

3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine

ChEMBL:

CHEMBL267014

ZINC:

ZINC000095803215

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).