BioLiP

PDB

BioLiP

PDB CCD ID:

A1I7E

Number of entries in BioLiP:

Chemical formula:

C24 H22 N2 O3

InChI:

InChI=1S/C24H22N2O3/c27-20(19-12-16-2-4-22(29)26-8-6-18(13-19)24(16)26)11-14-9-15-1-3-21(28)25-7-5-17(10-14)23(15)25/h9-10,12-13H,1-8,11H2

InChIKey:

ROYIOQKCYDUBTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc2c3c1CCC(=O)N3CC2)CC(=O)c4cc5c6c(c4)CCN6C(=O)CC5
CACTVS 3.385	O=C1CCc2cc(CC(=O)c3cc4CCN5C(=O)CCc(c3)c45)cc6CCN1c26

Name:

6-[2-oxidanylidene-2-(11-oxidanylidene-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl)ethyl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-one

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).