Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CR5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1
2 InChIKey InChI 1.03 IMYOMVNQPPPJHU-ZCFIWIBFSA-O
3 SMILES ACDLabs 10.04 O=C1C(O)=[N+](CC(=O)O)C(O)(N1)CN
4 SMILES CACTVS 3.341 NC[C]1(O)NC(=O)C(=[N+]1CC(O)=O)O
5 SMILES OpenEye OEToolkits 1.5.0 C(C(=O)O)[N+]1=C(C(=O)NC1(CN)O)O
6 Canonical SMILES CACTVS 3.341 NC[C@@]1(O)NC(=O)C(=[N+]1CC(O)=O)O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)O)[N+]1=C(C(=O)N[C@@]1(CN)O)O