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- ChemComp-THF: 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: THF
NameName: 5-hydroxymethylene-6-hydrofolic acid

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Chemical information

Composition
Formula: C20H23N7O7 / Number of atoms: 57 / Formula weight: 473.439 / Formal charge: 0
Others

2tdd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: THF / Model coordinates PDB-ID: 2TDD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O
CACTVS 3.341NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2CO
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2CO)C(=O)N=C(N3)N

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO
OpenEye OEToolkits 1.5.0c1cc(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03IIEPLRAFVCMHQF-STQMWFEESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[[(5R,6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 5 items

PDB-1eji:
RECOMBINANT SERINE HYDROXYMETHYLTRANSFERASE (MOUSE)

PDB-1u3g:
Structural and Functional Characterization of a 5,10-Methenyltetrahydrofolate Synthetase from Mycoplasma pneumoniae (GI: 13508087)

PDB-2tdd:
STRUCTURES OF THYMIDYLATE SYNTHASE WITH A C-TERMINAL DELETION: ROLE OF THE C-TERMINUS IN ALIGNMENT OF D/UMP AND CH2H4FOLATE

PDB-3sux:
Crystal structure of THF riboswitch, bound with THF

PDB-4o7u:
Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7

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