BioLiP

PDB

BioLiP

PDB CCD ID:

BXS

Number of entries in BioLiP:

Chemical formula:

C12 H10 O6

InChI:

InChI=1S/C12H10O6/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6,14H,3-4H2,(H,15,16)/b9-6-

InChIKey:

PXVGKLGOADHWIZ-TWGQIWQCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C(=O)/C=C(/C(=O)O)\O)OCCO2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C(=O)C=C(C(=O)O)O)OCCO2
CACTVS 3.385	OC(=O)\C(O)=C\C(=O)c1ccc2OCCOc2c1
CACTVS 3.385	OC(=O)C(O)=CC(=O)c1ccc2OCCOc2c1

Name:

(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid

ZINC:

ZINC000100487028

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).