Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1
2 InChIKey InChI 1.03 OGKZGPSVQKXXOY-GFCCVEGCSA-N
3 SMILES ACDLabs 10.04 Fc3c1c(NC(N=C1N)c2sccc2)ccc3
4 SMILES CACTVS 3.341 NC1=N[CH](Nc2cccc(F)c12)c3sccc3
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)F)C(=NC(N2)c3cccs3)N
6 Canonical SMILES CACTVS 3.341 NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)F)C(=N[C@@H](N2)c3cccs3)N