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BioLiP

PDB CCD ID: BD1
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C=CC[C@@H]2[C@H]1OC(O2)O
CACTVS 3.341O[CH]1O[CH]2CC=CC[CH]2O1
CACTVS 3.341O[C@@H]1O[C@H]2CC=CC[C@H]2O1
OpenEye OEToolkits 1.5.0C1C=CCC2C1OC(O2)O
ACDLabs 10.04O1C2CC=CCC2OC1O
Name:3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
ZINC: ZINC000263621153
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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