BioLiP

PDB

BioLiP

PDB CCD ID:

A1BNA

Number of entries in BioLiP:

Chemical formula:

C18 H18 O8

InChI:

InChI=1S/C18H18O8/c1-6-10(19)5-8-3-7-4-9(17(26-2)18(24)25)14(21)16(23)12(7)15(22)11(8)13(6)20/h3,5,9,14,17,19-22H,4H2,1-2H3,(H,24,25)/t9-,14+,17+/m1/s1

InChIKey:

ZODZQKNBWYOUJD-ZVTRXGDXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]([CH]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[CH]1O)C(O)=O
OpenEye OEToolkits 3.1.0.0	Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)O)OC)O)O
CACTVS 3.385	CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O)C(O)=O
OpenEye OEToolkits 3.1.0.0	Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)O)OC)O)O
ACDLabs 14.52	O=C(O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O

Name:

(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid

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).