Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GN1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 FZLJPEPAYPUMMR-FMDGEEDCSA-N
3 SMILES ACDLabs 10.04 O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O
4 SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O