Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HA1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
2 InChIKey InChI 1.03 JANQQPWTLXUSCD-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=O)c2nc1)N
4 SMILES CACTVS 3.341 NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1
5 SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N
6 Canonical SMILES CACTVS 3.341 NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N