Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2B1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+
2 InChIKey InChI 1.03 IRSQGYHNYSBCCK-HTXNQAPBSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C
4 SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3ccccc3s2)O
6 Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O