Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Q7U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H13ClN4O/c1-20-13-9-5-4-8-12(13)17-14(20)19-15(21)18-11-7-3-2-6-10(11)16/h2-9H,1H3,(H2,17,18,19,21)
2 InChIKey InChI 1.03 NOFMBQDHIIQTMR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1ccccc1NC(=O)Nc3nc2ccccc2n3C
4 SMILES CACTVS 3.385 Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13
5 SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl
6 Canonical SMILES CACTVS 3.385 Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl