BioLiP

PDB

BioLiP

PDB CCD ID:

0JD

Number of entries in BioLiP:

Chemical formula:

C9 H8 O4

InChI:

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1

InChIKey:

HMBHAQMOBKLWRX-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OC[C@H](O2)C(=O)O
CACTVS 3.370	OC(=O)[C@@H]1COc2ccccc2O1
CACTVS 3.370	OC(=O)[CH]1COc2ccccc2O1
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OCC(O2)C(=O)O
ACDLabs 12.01	O=C(O)C1Oc2ccccc2OC1

Name:

(2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

ZINC:

ZINC000000054811

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).