Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0JU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H11N3O/c6-3-4(7)1-2-5(8)9/h3-4,6H,1-2,7H2,(H2,8,9)/b6-3-/t4-/m0/s1
2 InChIKey InChI 1.03 IBIWXPIHBJDWKY-XVZWPQLSSA-N
3 SMILES ACDLabs 12.01 O=C(N)CCC(C=[N@H])N
4 SMILES CACTVS 3.370 N[CH](CCC(N)=O)C=N
5 SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)N)C(C=N)N
6 Canonical SMILES CACTVS 3.370 N[C@@H](CCC(N)=O)C=N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C\[C@H](CCC(=O)N)N