Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C9J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3
2 InChIKey InChI 1.03 VGLQAFZICPSJRO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)c4ccc(c(c4)F)O
4 SMILES CACTVS 3.385 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
5 SMILES OpenEye OEToolkits 2.0.6 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O
6 Canonical SMILES CACTVS 3.385 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O