DDF

5,10-DIDEAZATETRAHYDROFOLIC ACID

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

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8 entries where DDF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	12

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Chemical Component Summary
Name	5,10-DIDEAZATETRAHYDROFOLIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₁ H₂₅ N₅ O₆
Molecular Weight	443.453
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)CCC3CNC=2NC(=NC(=O)C=2C3)N)CCC(=O)O
SMILES	CACTVS	3.341	NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)C2=C(NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
InChIKey	InChI	1.03	ZUQBAQVRAURMCL-DOMZBBRYSA-N

Drug Info: DrugBank

DrugBank ID	DB12769
Name	Lometrexol
Groups	investigational
Description	Lometrexol has been used in trials studying the treatment of Lung Cancer, Drug/Agent Toxicity by Tissue/Organ, and Unspecified Adult Solid Tumor, Protocol Specific.
Synonyms	Lometrexolum Lometrexol Lometrexol sodium
Categories	Antimetabolites Antineoplastic Agents Coenzymes Enzyme Inhibitors Enzymes and Coenzymes Folic Acid Analogues Folic Acid Antagonists Heterocyclic Compounds, Fused-Ring Noxae Pteridines Pterins Toxic Actions
CAS number	106400-81-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dihydrofolate reductase	MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESI...	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