OI9

Streptothricin F

Created: 2022-05-03
Last modified:  2023-04-19

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count9
Bond Count71
Aromatic Bond Count0
2D diagram of OI9
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Chemical Component Summary

NameStreptothricin F
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-1,3~{a},5,6,7,7~{a}-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3~{S})-3,6-bis(azanyl)hexanoyl]amino]-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate
FormulaC19 H34 N8 O8
Molecular Weight502.522
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O
SMILESCACTVS3.385NCCC[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](O)CNC3=O
SMILESOpenEye OEToolkits2.0.7C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)O
Canonical SMILESCACTVS3.385 NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O
Canonical SMILESOpenEye OEToolkits2.0.7 C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O
InChIInChI1.03 InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1
InChIKeyInChI1.03 NRAUADCLPJTGSF-VLSXYIQESA-N

Related Resource References

Resource NameReference
PubChem 197034
ChEMBL CHEMBL4448608
ChEBI CHEBI:26789, CHEBI:60821