Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GI4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14N2O6/c13-3-5-7(16)8(17)9(18)10-11-4(1-6(14)15)2-12(5)10/h2,5,7-9,13,16-18H,1,3H2,(H,14,15)/p+1/t5-,7-,8+,9-/m1/s1
2 InChIKey InChI 1.03 FOWXVHLJDQDRHS-BUJSFMDZSA-O
3 SMILES ACDLabs 10.04 O=C(O)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO
4 SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CC(O)=O)c[n+]12
5 SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c2[n+]1C(C(C(C2O)O)O)CO)CC(=O)O
6 Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CC(O)=O)c[n+]12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c2[n+]1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CC(=O)O