BioLiP

PDB

BioLiP

PDB CCD ID:

60I

Number of entries in BioLiP:

Chemical formula:

C24 H34 N6 O

InChI:

InChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3

InChIKey:

YHWDDYZFKUHHMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C)c(c1C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1c(c(n(n1)C)C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C
ACDLabs 12.01	O=C(c1c(C)n(C)nc1C)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1

Name:

[4-[[3-(2,2-dimethylpropyl)-1~{H}-benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

ChEMBL:

CHEMBL4758112

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).