Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 609    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)
2 InChIKey InChI 1.03 MYKOWOGZBMOVBJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34)cc5
4 SMILES CACTVS 3.341 OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O