7AM

[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid

Created: 2016-07-25
Last modified:  2017-03-15

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count22
2D diagram of 7AM
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Chemical Component Summary

Name[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid
Systematic Name (OpenEye OEToolkits)[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid
FormulaC22 H21 N4 O4 P S
Molecular Weight468.465
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
SMILESOpenEye OEToolkits2.0.5Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)C(=O)NP(=O)(O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
Canonical SMILESOpenEye OEToolkits2.0.5 Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O
InChIInChI1.03 InChI=1S/C22H21N4O4PS/c1-14-7-9-16(10-8-14)19-12-17-20(23-13-24-22(17)32-19)25-18(21(27)26-31(28,29)30)11-15-5-3-2-4-6-15/h2-10,12-13,18H,11H2,1H3,(H,23,24,25)(H3,26,27,28,29,30)/t18-/m0/s1
InChIKeyInChI1.03 FWELKNKHGIBMRD-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 124220689
ChEMBL CHEMBL4094213