BioLiP

PDB

BioLiP

PDB CCD ID:

VEK

Number of entries in BioLiP:

Chemical formula:

C19 H21 Br N8 O

InChI:

InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)

InChIKey:

QWRJMSZUKHRINI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5cc(C)on5)n2
OpenEye OEToolkits 1.7.6	Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5cncn5C)Br
ACDLabs 12.01	Brc3cnc2nc(c1cncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5

Name:

6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine

ChEMBL:

CHEMBL2207506

ZINC:

ZINC000095561272

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).