BioLiP

PDB

BioLiP

PDB CCD ID:

K2Q

Number of entries in BioLiP:

Chemical formula:

C10 H12 O5

InChI:

InChI=1S/C10H12O5/c11-8-7-4-6(9(12)13)5-10(8,14)2-1-3-15-7/h1-2,5,7-8,11,14H,3-4H2,(H,12,13)/t7-,8+,10-/m1/s1

InChIKey:

RGHXALVTPJSFBL-KHQFGBGNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C1=CC2(O)C=CCOC(C1)C2O
OpenEye OEToolkits 1.9.2	C1C=CC2(C=C(CC(C2O)O1)C(=O)O)O
OpenEye OEToolkits 1.9.2	C1C=C[C@]2(C=C(C[C@H]([C@@H]2O)O1)C(=O)O)O
CACTVS 3.385	O[CH]1[CH]2CC(=C[C]1(O)C=CCO2)C(O)=O
CACTVS 3.385	O[C@H]1[C@H]2CC(=C[C@]1(O)C=CCO2)C(O)=O

Name:

(1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid

ZINC:

ZINC000095921358

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).