Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 16B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 DYOUVDKCXLKHKY-XVFCMESISA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(NO)C=C1)C(O)C2O
4 SMILES CACTVS 3.370 ONC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
5 SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)N=C1NO)C2C(C(C(O2)COP(=O)(O)O)O)O
6 Canonical SMILES CACTVS 3.370 ONC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O