Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FV9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
2 InChIKey InChI 1.03 LIRGVHIAOLGZJX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O
4 SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O
6 Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O