BioLiP

PDB

BioLiP

PDB CCD ID:

3OA

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O8

InChI:

InChI=1S/C22H26N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-28H,5-12H2

InChIKey:

PMHSWCVRSMQFMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
OpenEye OEToolkits 1.7.6	c1cc(c2c(c1NCCOCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCOCCO
ACDLabs 12.01	O=C2c1c(c(NCCOCCO)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O

Name:

1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione

ZINC:

ZINC000005387082

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).