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BioLiP

PDB CCD ID: 15N
Number of entries in BioLiP: 2
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-/m1/s1
InChIKey: HMBHAQMOBKLWRX-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@@H](O2)C(=O)O
CACTVS 3.370OC(=O)[C@H]1COc2ccccc2O1
CACTVS 3.370OC(=O)[CH]1COc2ccccc2O1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)C(=O)O
ACDLabs 12.01O=C(O)C1Oc2ccccc2OC1
Name:(2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
ZINC: ZINC000000054812
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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