1UF

N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid

Created: 2013-06-07
Last modified:  2013-08-21

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count52
Aromatic Bond Count11
2D diagram of 1UF
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Chemical Component Summary

NameN-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)2-[[4-[(2-azanyl-6-methyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chloranyl-phenyl]carbonylamino]pentanedioic acid
FormulaC19 H18 Cl N5 O6 S
Molecular Weight479.894
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3Cl)CCC(=O)O
SMILESCACTVS3.370Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)Cl)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.370 Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)Cl)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
InChIKeyInChI1.03 DTVBRZFMWHDIOO-NSHDSACASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL224868
PubChem 135545856, 10480274
ChEMBL CHEMBL224868