3Y9

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count60
Aromatic Bond Count11
2D diagram of 3Y9
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[4-[4-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]phenyl]carbonylamino]pentanedioic acid
FormulaC22 H25 N5 O6
Molecular Weight455.464
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)c1ccc(cc1)CCCCc3cc2c(N=C(N)NC2=O)n3)CCC(=O)O
SMILESCACTVS3.385NC1=Nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(ccc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
InChIKeyInChI1.03 CEPQCJFDTGQKDN-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL365307
PubChem 135567027, 44398808
ChEMBL CHEMBL365307