Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BKY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
2 InChIKey InChI 1.03 NRIDPHPNVUPLOD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(ccc(cc1)COc2c(cccc2)\C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O
4 SMILES CACTVS 3.385 OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O