Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5OC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1
2 InChIKey InChI 1.03 IHMAXICTBCXOER-UBKIQSJTSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)CC2O
4 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
5 SMILES OpenEye OEToolkits 1.7.2 C1C(C(OC1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)O)COP(=O)(O)O)O