Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FVV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16FN3/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)20-11-3-10-19-17(20)21/h1-2,4-9H,3,10-12H2
2 InChIKey InChI 1.03 LXOFDRFYSDHQTI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c4(ccc(CN3C=1N(CCCN=1)c2c3cccc2)cc4)F
4 SMILES CACTVS 3.385 Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)N3CCCN=C3N2Cc4ccc(cc4)F
6 Canonical SMILES CACTVS 3.385 Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)N3CCCN=C3N2Cc4ccc(cc4)F