Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 90R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
2 InChIKey InChI 1.03 VCMMXZQDRFWYSE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c1c(cccc1O)C(C(C)=C2)=O
4 SMILES CACTVS 3.385 CC1=CC(=O)c2c(O)cccc2C1=O
5 SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)c2c(cccc2O)C1=O
6 Canonical SMILES CACTVS 3.385 CC1=CC(=O)c2c(O)cccc2C1=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)c2c(cccc2O)C1=O