THF

5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID

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

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5 entries where THF 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-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[[(5R,6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₀ H₂₃ N₇ O₇
Molecular Weight	473.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O
SMILES	CACTVS	3.341	NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2CO
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2CO)C(=O)N=C(N3)N
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C([N@@]2CO)C(=O)N=C(N3)N
InChI	InChI	1.03	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1
InChIKey	InChI	1.03	IIEPLRAFVCMHQF-STQMWFEESA-N

Drug Info: DrugBank

DrugBank ID	DB02800
Name	5-hydroxymethyl-5,6-dihydrofolic acid
Groups	experimental
Synonyms	5-hydroxymethyl-5,6-dihydrofolic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Serine hydroxymethyltransferase, cytosolic	MTMPVNGAHKDADLWSSHDKMLAQPLKDSDVEVYNIIKKESNRQRVGLEL...	unknown
Probable 5-formyltetrahydrofolate cyclo-ligase	MDKNALRKQILQKRMALSTIEKSHLDQKINQKLVAFLTPKPCIKTIALYE...	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