BioLiP

PDB

BioLiP

PDB CCD ID:

VAK

Number of entries in BioLiP:

Chemical formula:

C22 H20 O8

InChI:

InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1

InChIKey:

RACGRCLGVYXIAO-YOKWENHESA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[CH]1C(=O)OC
ACDLabs 11.02	O=C(OC)C4c2c(c(O)c1C(=O)c3c(C(=O)c1c2)cccc3O)C(O)CC4(O)CC
OpenEye OEToolkits 1.7.0	CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)O)O
CACTVS 3.352	CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
OpenEye OEToolkits 1.7.0	CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O)O

Name:

methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate;
Aklavinone

ZINC:

ZINC000004654750

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).