BioLiP

PDB

BioLiP

PDB CCD ID:

BNB

Number of entries in BioLiP:

Chemical formula:

C36 H41 N7 O3

InChI:

InChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)

InChIKey:

VDSHGYXLLSEPML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
OpenEye OEToolkits 2.0.6	Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C)C

Name:

N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide

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).