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BioLiP

PDB CCD ID: ZT2
Number of entries in BioLiP: 16
Chemical formula: C18 H12 O5
InChI: InChI=1S/C18H12O5/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/h1-7H,8-9H2,(H,20,21)/b13-7+
InChIKey: WRNAEMYUELGDPO-NTUHNPAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)CC(=O)/C2=C/c3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385OC(=O)c1c2OCOc2ccc1\C=C/3C(=O)Cc4ccccc/34
ACDLabs 12.01O=C2C(\c1ccccc1C2)=C\c3ccc4OCOc4c3C(=O)O
CACTVS 3.385OC(=O)c1c2OCOc2ccc1C=C3C(=O)Cc4ccccc34
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(=O)C2=Cc3ccc4c(c3C(=O)O)OCO4
Name:5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
ZINC: ZINC000095920890
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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