BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZ5

Number of entries in BioLiP:

Chemical formula:

C28 H31 N3 O

InChI:

InChI=1S/C28H31N3O/c1-19-6-10-22(31-16-14-30(2)15-17-31)18-24(19)27(32)29-28(12-13-28)25-11-9-21-8-7-20-4-3-5-23(25)26(20)21/h3-6,9-11,18H,7-8,12-17H2,1-2H3,(H,29,32)

InChIKey:

OZFSYRYXVDORMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5CC4)N6CCN(CC6)C

Name:

~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)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).