Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CC9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
2 InChIKey InChI 1.03 VFLDPWHFBUODDF-FCXRPNKRSA-N
3 SMILES ACDLabs 12.01 O=C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(OC)c(O)cc2
4 SMILES CACTVS 3.370 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
5 SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1O)C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O
6 Canonical SMILES CACTVS 3.370 COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O