BUL

BULGECIN A

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count8
Bond Count65
Aromatic Bond Count0
2D diagram of BUL
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Chemical Component Summary

NameBULGECIN A
Systematic Name (OpenEye OEToolkits)2-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-2-yl]carbonylamino]ethanesulfonic acid
FormulaC16 H29 N3 O14 S2
Molecular Weight551.543
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(O)CCNC(=O)C2NC(C(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C2)CO
SMILESCACTVS3.341CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[CH]1O[CH]2C[CH](N[CH]2CO)C(=O)NCC[S](O)(=O)=O
SMILESOpenEye OEToolkits1.5.0CC(=O)NC1C(C(C(OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
Canonical SMILESCACTVS3.341 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCC[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
InChIInChI1.03 InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
InChIKeyInChI1.03 RPNZWZDLNYCCIG-HMMVDTEZSA-N

Related Resource References

Resource NameReference
PubChem 444940
ChEMBL CHEMBL1231509