Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CC7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 WCPTXJJVVDAEMW-XVFCMESISA-N
3 SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O
4 SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O
5 SMILES OpenEye OEToolkits 1.5.0 C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
6 Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O