3YE

(S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid

Created: 2014-12-10
Last modified:  2020-06-27

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count58
Aromatic Bond Count5
2D diagram of 3YE
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Chemical Component Summary

Name(S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[8-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]pentanedioic acid
FormulaC19 H27 N5 O6
Molecular Weight421.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N1=C(NC(=O)c2cc(nc12)CCCCCCCC(NC(C(O)=O)CCC(=O)O)=O)N
SMILESCACTVS3.385NC1=Nc2[nH]c(CCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILESOpenEye OEToolkits1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]c(CCCCCCCC(=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)CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKeyInChI1.03 MZFFIVGWDCAMQT-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3086866
PubChem 135567033, 72711847
ChEMBL CHEMBL3086866