THG

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

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

Find Related PDB Entry
33 entries where THG is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

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

Toggle Hydrogen Toggle Labels

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)-Tetrahydrofolic acid (6S)-5,6,7,8-tetrahydropteroylglutamate (6S)-THFA (6S)-H4folate (6S)-5,6,7,8-tetrahydrofolate (6S)-tetrahydrofolate (6S)-5,6,7,8-tetrahydrofolic acid
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