LX0

4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine

Created:2009-05-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count59
Aromatic Bond Count24
2D diagram of LX0
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Chemical Component Summary

Name4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
FormulaC24 H24 N6 O2
Molecular Weight428.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(N)Cc4ccc(c1nc(nc(n1)NC(c3cc2ccccc2cc3)C)N)cc4
SMILESCACTVS3.341C[CH](Nc1nc(N)nc(n1)c2ccc(C[CH](N)C(O)=O)cc2)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits1.5.0CC(c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N
Canonical SMILESCACTVS3.341 C[C@@H](Nc1nc(N)nc(n1)c2ccc(C[C@H](N)C(O)=O)cc2)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H](c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20+/m1/s1
InChIKeyInChI1.03 UXYOCRLZKBFANG-VLIAUNLRSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL470084
PubChem 16678113, 72199968
ChEMBL CHEMBL470084