VMV

N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid

Created: 2020-08-28
Last modified:  2021-04-21

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count59
Aromatic Bond Count12
2D diagram of VMV
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Chemical Component Summary

NameN-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[4-[[(6~{S})-2,4-bis(azanyl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid
FormulaC20 H25 N7 O5
Molecular Weight443.456
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(N)nc3CCC(CNc1ccc(C(NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N
SMILESCACTVS3.385Nc1nc(N)c2N[CH](CCc2n1)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2
Canonical SMILESCACTVS3.385 Nc1nc(N)c2N[C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CCc3c(c(nc(n3)N)N)N2
InChIInChI1.03 InChI=1S/C20H25N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,12,14,23-24H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t12-,14-/m0/s1
InChIKeyInChI1.03 NJZPEYYRVZHUEO-JSGCOSHPSA-N