Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 32Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2
2 InChIKey InChI 1.03 WWRAFPGUBABZSD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Ic2c(ccc1OC(=O)C=Cc12)N
4 SMILES CACTVS 3.385 Nc1ccc2OC(=O)C=Cc2c1I
5 SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1N)I)C=CC(=O)O2
6 Canonical SMILES CACTVS 3.385 Nc1ccc2OC(=O)C=Cc2c1I
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1N)I)C=CC(=O)O2