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MOT

Summary
Name:N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE
Formula:C20 H22 N6 O6
Formal charge:0
Formula weight:442.425 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[(4-{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid
OpenEye OEToolkits1.5.0(2S)-2-[[4-[(2,4-diaminofuro[4,5-e]pyrimidin-5-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O
SMILES_CANONICALCACTVS3.341CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
SMILESCACTVS3.341CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@](Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILESOpenEye OEToolkits1.5.0CN(Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI1.03InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1
InChIKeyInChI1.03WXINNGCGSCFUCR-ZDUSSCGKSA-N

223532

PDB entries from 2024-08-07

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