3YD

(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid

Created: 2014-12-10
Last modified:  2016-04-20

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count55
Aromatic Bond Count5
2D diagram of 3YD
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Chemical Component Summary

Name(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[7-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptanoylamino]pentanedioic acid
FormulaC18 H25 N5 O6
Molecular Weight407.421
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N1=C(NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC(O)=O)N
SMILESCACTVS3.385NC1=Nc2[nH]c(CCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILESOpenEye OEToolkits1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILESOpenEye OEToolkits1.9.2 c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C18H25N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H4,19,20,22,23,27)/t12-/m0/s1
InChIKeyInChI1.03 YFTJOYZLYVUUOD-LBPRGKRZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3086865
PubChem 72711846, 135567032
ChEMBL CHEMBL3086865