BioLiP

PDB

BioLiP

PDB CCD ID:

5BE

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O

InChI:

InChI=1S/C21H28N6O/c1-12(2)14-5-6-16-17(11-14)24-20(23-16)19-18(13(3)25-26-19)21(28)22-15-7-9-27(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3,(H,22,28)(H,23,24)(H,25,26)

InChIKey:

PFGGMNGDLVJXNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(=O)NC4CCN(CC4)C
ACDLabs 12.01	O=C(c3c(c2nc1cc(ccc1n2)C(C)C)nnc3C)NC4CCN(C)CC4
CACTVS 3.370	CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4

Name:

3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

ZINC:

ZINC000066166269

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).