Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WAO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3
2 InChIKey InChI 1.06 XYJULHJUPZIRQX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)CN1N=CN(C)C1=O
4 SMILES CACTVS 3.385 CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O
5 SMILES OpenEye OEToolkits 2.0.7 CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F
6 Canonical SMILES CACTVS 3.385 CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F