Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DCF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
2 InChIKey InChI 1.03 FPVKHBSQESCIEP-JQCXWYLXSA-N
3 SMILES ACDLabs 10.04 n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO
4 SMILES CACTVS 3.341 OC[CH]1O[CH](C[CH]1O)n2cnc3[CH](O)CNC=Nc23
5 SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O
6 Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O