Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 18M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H17N5O11P2/c1-24-7-6(27-29(21,22)23)4(2-25-28(18,19)20)26-10(7)16-3-13-5-8(16)14-11(12)15-9(5)17/h3-4,6-7,10H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)/t4-,6-,7-,10-/m1/s1
2 InChIKey InChI 1.03 SKZHCLKZMCYMDN-KQYNXXCUSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)N)C(OC)C3OP(=O)(O)O
4 SMILES CACTVS 3.370 CO[CH]1[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)N=C(N)Nc23
5 SMILES OpenEye OEToolkits 1.7.6 COC1C(C(OC1n2cnc3c2NC(=NC3=O)N)COP(=O)(O)O)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 CO[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N=C(N)Nc23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2NC(=NC3=O)N)COP(=O)(O)O)OP(=O)(O)O