BioLiP

PDB

BioLiP

PDB CCD ID:

AKV

Number of entries in BioLiP:

Chemical formula:

C22 H22 O8

InChI:

InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1

InChIKey:

SIHNJMGWRHPFAZ-XHDPSFHLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[CH](O)C[CH](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
CACTVS 3.341	CC[C@H](O)C[C@@H](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
OpenEye OEToolkits 1.5.0	CCC(CC(c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)CC(=O)OC)O)O
ACDLabs 10.04	O=C2c1cccc(O)c1C(=O)c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC
OpenEye OEToolkits 1.5.0	CCC(C[C@H](c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)CC(=O)OC)O)O

Name:

{3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE;
DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)

DrugBank:

DB04624

ZINC:

ZINC000012504442

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).