BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZ6

Number of entries in BioLiP:

Chemical formula:

C32 H36 N4 O3

InChI:

InChI=1S/C32H36N4O3/c1-20-7-8-21(36-18-22(19-36)35-15-13-31(2,39)14-16-35)17-25(20)29(37)33-32(11-12-32)26-9-10-27-28-23(26)5-4-6-24(28)30(38)34(27)3/h4-10,17,22,39H,11-16,18-19H2,1-3H3,(H,33,37)

InChIKey:

IHUOWXQOCOSXSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6CC(C6)N7CCC(CC7)(C)O
CACTVS 3.385	CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6CC(C6)N7CCC(C)(O)CC7

Name:

2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-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).