THG

(6S)-5,6,7,8-TETRAHYDROFOLATE

Created:	2002-02-26
Last modified:	2011-06-04

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33 entries where THG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	12

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Chemical Component Summary
Name	(6S)-5,6,7,8-TETRAHYDROFOLATE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid
Formula	C₁₉ H₂₃ N₇ O₆
Molecular Weight	445.429
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O
SMILES	CACTVS	3.341	NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
Canonical SMILES	CACTVS	3.341	NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
InChI	InChI	1.03	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
InChIKey	InChI	1.03	MSTNYGQPCMXVAQ-RYUDHWBXSA-N

Drug Info: DrugBank

DrugBank ID	DB02031
Name	(6S)-5,6,7,8-tetrahydrofolic acid
Groups	experimental
Synonyms	(6S)-tetrahydrofolate (6S)-5,6,7,8-tetrahydrofolate (6S)-H4folate (6S)-Tetrahydrofolic acid (6S)-5,6,7,8-tetrahydrofolic acid (6S)-5,6,7,8-tetrahydropteroylglutamate (6S)-THFA
Categories	Folic Acid and Derivatives Vitamin B Complex Vitamins
CAS number	135-16-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase oxygenase	MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKE...	unknown
Thymidylate synthase	MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC...	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