Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 63X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
2 InChIKey InChI 1.03 DJEIHHYCDCTAAH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3(OC)ccc(c2c(CC(O)=O)onc2c1ccc(OC)cc1)cc3
4 SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
5 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O