Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CTI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
2 InChIKey InChI 1.03 LLEJIEBFSOEYIV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
4 SMILES CACTVS 3.370 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
5 SMILES OpenEye OEToolkits 1.7.0 C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
6 Canonical SMILES CACTVS 3.370 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5