Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F3N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12+,13+,15+,19+/m0/s1
2 InChIKey InChI 1.03 FGNMGARNYLAFLT-YCOMJZELSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4NC(=O)C(N)Cc3ccccc3
4 SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N
6 Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N