Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3AM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
2 InChIKey InChI 1.03 LNQVTSROQXJCDD-KQYNXXCUSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO
4 SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(O)=O)[CH]3O
5 SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N
6 Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N