BioLiP

PDB

BioLiP

PDB CCD ID:

5BD

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O4

InChI:

InChI=1S/C22H24N4O4/c1-25(2)11-19(27)23-13-5-7-15-17(9-13)22(30)18-10-14(6-8-16(18)21(15)29)24-20(28)12-26(3)4/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)

InChIKey:

BQUQDCVNESTXAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc3ccc2C(=O)c1c(cc(cc1)NC(=O)CN(C)C)C(=O)c2c3)CN(C)C
CACTVS 3.341	CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1
OpenEye OEToolkits 1.5.0	CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C

Name:

N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]

ChEMBL:

CHEMBL494283

ZINC:

ZINC000040954879

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).