BioLiP

PDB

BioLiP

PDB CCD ID:

N15

Number of entries in BioLiP:

Chemical formula:

C24 H25 N7 O

InChI:

InChI=1S/C24H25N7O/c1-15(2)9-10-25-22(32)14-31-13-17(12-26-31)16-7-8-18-21(11-16)29-30-23(18)24-27-19-5-3-4-6-20(19)28-24/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,25,32)(H,27,28)(H,29,30)

InChIKey:

MBGGBSBQBVZBHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)CCNC(=O)Cn1cc(cn1)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4
CACTVS 3.370	CC(C)CCNC(=O)Cn1cc(cn1)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2
ACDLabs 12.01	O=C(NCCC(C)C)Cn5ncc(c1ccc2c(c1)nnc2c4nc3ccccc3n4)c5

Name:

2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide

ZINC:

ZINC000098209202

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).