Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4GD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)
2 InChIKey InChI 1.03 MCBSZIDQUDBWTG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
4 SMILES CACTVS 3.385 Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
5 SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4
6 Canonical SMILES CACTVS 3.385 Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4