BioLiP

PDB

BioLiP

PDB CCD ID:

BD1

Number of entries in BioLiP:

Chemical formula:

C7 H10 O3

InChI:

InChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-2,5-8H,3-4H2/t5-,6+,7+

InChIKey:

VYBGCFNFGGLKAA-ZMONIFLSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C=CC[C@@H]2[C@H]1OC(O2)O
CACTVS 3.341	O[CH]1O[CH]2CC=CC[CH]2O1
CACTVS 3.341	O[C@@H]1O[C@H]2CC=CC[C@H]2O1
OpenEye OEToolkits 1.5.0	C1C=CCC2C1OC(O2)O
ACDLabs 10.04	O1C2CC=CCC2OC1O

Name:

3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE

ZINC:

ZINC000263621153

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).