Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1DZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
2 InChIKey InChI 1.03 XDKDJRWOHMIRGN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3
4 SMILES CACTVS 3.370 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3
6 Canonical SMILES CACTVS 3.370 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3