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BioLiP

PDB CCD ID: JNS
Number of entries in BioLiP: 4
Chemical formula: C16 H12 O4
InChI: InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6-
InChIKey: CGGVOIQTCFYBHG-SREVYHEPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385OC(=O)c1c2OCOc2ccc1C=Cc3ccccc3
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)/C=C\c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=Cc2ccc3c(c2C(=O)O)OCO3
Name:5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920819
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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