Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H4B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
2 InChIKey InChI 1.03 FNKQXYHWGSIFBK-RPDRRWSUSA-N
3 SMILES ACDLabs 10.04 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C
4 SMILES CACTVS 3.341 C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
6 Canonical SMILES CACTVS 3.341 C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O