AHQ

(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

Created: 2009-06-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count3
Bond Count40
Aromatic Bond Count6
2D diagram of AHQ
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Chemical Component Summary

Name(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
Systematic Name (OpenEye OEToolkits)(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[5,4-f]quinoline-2,7,9-tricarboxylic acid
FormulaC14 H14 N2 O8
Molecular Weight338.27
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C3Nc1c(c(O)c(O)c2c1C(C(=O)O)CC(C(=O)O)N2)C3
SMILESCACTVS3.341OC(=O)[CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH](Nc23)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC1C(=O)O
Canonical SMILESCACTVS3.341 OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1c2c(c3c(c(c2O)O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(=O)O
InChIInChI1.03 InChI=1S/C14H14N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1
InChIKeyInChI1.03 AEQJGIAJKMGQCZ-PUFIMZNGSA-N

Related Resource References

Resource NameReference
PubChem 45281230