Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RPC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(14)11-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H2,10,11,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 MVGIITUCOOTSAP-XVFCMESISA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2OP(=O)(O)O
4 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]2O
5 SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O)O