PY3

5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE

Created:2005-03-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count1
Bond Count91
Aromatic Bond Count25
2D diagram of PY3

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Chemical Component Summary

Name5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE
Systematic Name (OpenEye OEToolkits)2-[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]ethanoylamino]methyl]-5-carbamimidoyl-N-pyridin-4-yl-benzamide
FormulaC34 H40 N10 O4
Molecular Weight652.746
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1ccncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN=C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4
SMILESCACTVS3.341CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
SMILESOpenEye OEToolkits1.5.0CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C
Canonical SMILESCACTVS3.341 CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C
InChIInChI1.03 InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
InChIKeyInChI1.03 HLQIVSDFLBJBKY-HXUWFJFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL372240
PubChem 5388938
ChEMBL CHEMBL372240