BioLiP

PDB

BioLiP

PDB CCD ID:

7M8

Number of entries in BioLiP:

Chemical formula:

C25 H23 N3 O4

InChI:

InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3

InChIKey:

OFWWWKWUCDUISA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5c(CCCO)ccc(C3=O)c45)c(C)cc12
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5CCCO)C3=O)N(C(=O)N2C)C

Name:

6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

ChEMBL:

CHEMBL4086276

ZINC:

ZINC000585091606

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).