BioLiP

PDB

BioLiP

PDB CCD ID:

3OK

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O4

InChI:

InChI=1S/C18H20N4O4/c19-5-7-21-9-1-2-10(22-8-6-20)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,21-24H,5-8,19-20H2

InChIKey:

CLVFWRBVFBUDQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN
ACDLabs 12.01	O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c(O)ccc3O
CACTVS 3.385	NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

Name:

1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione

ChEMBL:

CHEMBL1979181

ZINC:

ZINC000005117117

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).