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- ChemComp-KEU: N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRIMIDIN-5-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: KEU
NameName: N-{4-[(1R)-4-[(2R,4R,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]benzoyl}-D-glutamic acid
Synonyms: 10-CF3C(OH)2-DDACTHF; HYDROLYZED FORM OF 10-TRIFLUOROACETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID

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Chemical information

Composition
Formula: C22H30F3N5O8 / Number of atoms: 68 / Formula weight: 549.498 / Formal charge: 0
Others

1njs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KEU / Model coordinates PDB-ID: 1NJS
History
Create componentFeb 20, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / 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=C1NC(N)NC(N)C1CCCC(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)C(O)(O)C(F)(F)F
CACTVS 3.341N[CH]1N[CH](N)[CH](CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341N[C@@H]1N[C@H](N)[C@H](CCC[C@H](c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16+,20-/m1/s1

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InChIKey

InChI 1.03KOLDLUFBEMUZIM-YNPGLMGXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)-1,1,1-trifluoro-2,2-dihydroxy-hexan-3-yl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 3 items

PDB-1njs:
human GAR Tfase in complex with hydrolyzed form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid

PDB-1rbq:
Human GAR Tfase complex structure with 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid

PDB-1rby:
Human GAR Tfase complex structure with 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid and substrate beta-GAR

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