Chemical Components in the PDB

pdbe.org/chem
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  • NGZ (Stereoisomer)
  • HSQ (Stereoisomer)
  • NGA (Stereoisomer)
  • NDG (Stereoisomer)
  • NAG (Stereoisomer)
  • NAA (Stereoisomer)
  • A2G (Stereoisomer)
  • LXB (Stereoisomer)
  • LXZ (Stereoisomer)
  • BM7 (Stereoisomer)

PDBeChem : Molecule Descriptors

 Molecule : BM3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1
2 InChIKey InChI 1.03 OVRNDRQMDRJTHS-UOLFYFMNSA-N
3 SMILES ACDLabs 10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C
4 SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O