MOT

N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE

Created:	1999-07-08
Last modified:	2011-06-04

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4 entries where MOT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	16

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Chemical Component Summary
Name	N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[(2,4-diaminofuro[4,5-e]pyrimidin-5-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₀ H₂₂ N₆ O₆
Molecular Weight	442.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O
SMILES	CACTVS	3.341	CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CN(Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N@](Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	WXINNGCGSCFUCR-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank ID	DB02026
Name	Furo[2,3d]Pyrimidine Antifolate
Groups	experimental
Synonyms	Furo[2,3d]Pyrimidine Antifolate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dihydrofolate reductase	MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682