BioLiP

PDB

BioLiP

PDB CCD ID:

BAR

Number of entries in BioLiP:

Chemical formula:

C10 H12 O6

InChI:

InChI=1/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1/f/h12,14H

InChIKey:

KRZHNRULRHECRF-PUPABIEADP

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2
CACTVS 3.341	O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0	C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O
CACTVS 3.341	O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O

Name:

8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC 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).