Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1K5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)
2 InChIKey InChI 1.03 UOMKBIIXHQIERR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CN3c1ccccc1C(=O)c2c3cccc2
4 SMILES CACTVS 3.370 OC(=O)CN1c2ccccc2C(=O)c3ccccc13
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)CN1c2ccccc2C(=O)c3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O