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- ChemComp-TLL: N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: TLL
NameName: N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid

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Chemical information

Composition
Formula: C25H32N8O9 / Number of atoms: 74 / Formula weight: 588.57 / Formal charge: 0
Others

4u03

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U03
History
Create componentJul 31, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 17, 2014
External linksUniChem / ChemSpider / Brenda / 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 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)N=C(NC=3NC2)N)C)CCC(=O)O
CACTVS 3.385CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
OpenEye OEToolkits 1.9.2CN1C(CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
OpenEye OEToolkits 1.9.2CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/t14-,15-,16-/m0/s1

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InChIKey

InChI 1.03VNEFZDDORGCJSD-JYJNAYRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[(4S)-4-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

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PDB entries

Showing all 3 items

PDB-4u03:
Structure of the vibrio cholerae di-nucleotide cyclase (DncV) in complex with GTP and 5MTHFGLU2

PDB-4u0m:
Structure of the Vibrio cholerae di-nucleotide cyclase (DncV) mutant D193N in complex with ATP, GTP and 5MTHFGLU2

PDB-4u0n:
Structure of the Vibrio cholerae di-nucleotide cyclase (DncV) deletion mutant D-loop

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