Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XFS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H14O5/c1-12-5-7-17-15(9-12)16(11-19(21)22)18(25-17)8-6-13-3-2-4-14(10-13)20(23)24/h2-5,7,9-10H,11H2,1H3,(H,21,22)(H,23,24)
2 InChIKey InChI 1.03 WONLGTPKYNWPCG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(cc(ccc1)C(O)=O)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3
4 SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O
6 Canonical SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O