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- ChemComp-1YA: N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YA
NameName: N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid

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Chemical information

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

4ly0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LY0
History
Create componentAug 1, 2013
Initial releaseAug 14, 2013
External linksUniChem / ChemSpider / 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)c1ccc(cc1)N(C=O)CC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
CACTVS 3.385NC1=NC2=C(N[CH](CN2)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3=C(N2)C(=O)NC(=N3)N)C=O

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N[C@@H](CN2)CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N)C=O

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InChI

InChI 1.03InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13-/m0/s1

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InChIKey

InChI 1.03AUFGTPPARQZWDO-AAEUAGOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[4-[[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 4 items

PDB-4lxy:
Crystal structure WlaRD, a sugar 3N-formyl transferase in the presence of dTDP and 10-N-Formyl-THF

PDB-4ly0:
Crystal structure WlaRD, a sugar 3N-formyl transferase in the presence of dTDP-Glc and 10-N-Formyl-THF

PDB-5vyu:
Crystal structure of the WbkC N-formyltransferase from Brucella melitensis in complex with GDP-perosaminea and N-10-formyltetrahydrofolate

PDB-6edk:
Crystal structure of the formyltransferase PseJ from Anoxybacillus kamchatkensis with N10-formyltetrahydrofolate

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