3YG

(S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid

Created: 2014-12-10
Last modified:  2015-12-16

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count54
Aromatic Bond Count10
2D diagram of 3YG
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Chemical Component Summary

Name(S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[5-[3-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-3-yl]carbonylamino]pentanedioic acid
FormulaC19 H21 N5 O6 S
Molecular Weight447.465
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N=1c3c(C(NC=1N)=O)cc(CCCc2cc(cs2)C(=O)NC(CCC(=O)O)C(O)=O)n3
SMILESCACTVS3.385NC1=Nc2[nH]c(CCCc3scc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILESOpenEye OEToolkits1.9.2c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]c(CCCc3scc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILESOpenEye OEToolkits1.9.2 c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKeyInChI1.03 RMEHPWHLFJJYTB-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3628346
PubChem 135567035, 67093285
ChEMBL CHEMBL3628346