BioLiP

PDB

BioLiP

PDB CCD ID:

ENL

Number of entries in BioLiP:

Chemical formula:

C8 H10 O5

InChI:

InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+

InChIKey:

GXEKYRXVRROBEV-FBXFSONDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC2C(C(C1O2)C(=O)O)C(=O)O
CACTVS 3.341	OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0	C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O
ACDLabs 10.04	O=C(O)C1C(C(=O)O)C2OC1CC2
CACTVS 3.341	OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(O)=O

Name:

(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
Endothall

ChEMBL:

CHEMBL428650

ZINC:

ZINC000003872447

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).