Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1OB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)
2 InChIKey InChI 1.03 GVDYBVYAFKPQRT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4
4 SMILES CACTVS 3.370 Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N
6 Canonical SMILES CACTVS 3.370 Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N