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BioLiP

PDB CCD ID: CWU
Number of entries in BioLiP: 4
Chemical formula: C18 H16 O5
InChI: InChI=1S/C18H16O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-6,13-14,19H,7-9H2,(H,20,21)/t13-,14+/m0/s1
InChIKey: FKYANCWJUDZVNQ-UONOGXRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)O
CACTVS 3.385O[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
CACTVS 3.385O[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC4c3ccccc3CC4O
Name:5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920907
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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