Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1YE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
2 InChIKey InChI 1.03 XGOYIMQSIKSOBS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
4 SMILES CACTVS 3.385 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
6 Canonical SMILES CACTVS 3.385 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O