TGQ

(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

Created: 2018-12-06
Last modified:  2019-01-30

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count60
Aromatic Bond Count6
2D diagram of TGQ
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Chemical Component Summary

Name(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
FormulaC20 H25 N7 O6
Molecular Weight459.456
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.6CN(CC1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,22,25,26,31)/t11-,13+/m1/s1
InChIKeyInChI1.03 ZHKQAQKGVKBJPP-YPMHNXCESA-N

Related Resource References

Resource NameReference
PubChem 135430868, 9955838