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- ChemComp-1YJ: N-[4-({[(6R)-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: 1YJ
NameName: N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid

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Chemical information

Composition
Formula: C19H23N7O6 / Number of atoms: 55 / Formula weight: 445.429 / Formal charge: 0
Others

4ly3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LY3
History
Create componentAug 5, 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)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
CACTVS 3.385NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=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+/m1/s1

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InChIKey

InChI 1.03MSTNYGQPCMXVAQ-NEPJUHHUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-4ly3:
Crystal structure of WlaRD, a sugar 3N-formyl transferase in the presence of dTPD-Qui3N, dTDP-Qui3NFo, and THF

PDB-4yfy:
X-ray structure of the Viof N-formyltransferase from Providencia alcalifaciens O30 in complex with THF and TDP-Qui4N

PDB-5uil:
X-ray structure of the FdtF N-formyltransferase from Salmonella enterica O60 in complex with TDP-Fuc3N and tetrahydrofolate

PDB-5vys:
Crystal structure of the WbkC N-formyltransferase (C47S variant) from Brucella melitensis

PDB-6ci5:
Crystal structure of the formyltransferase PseJ from Anoxybacillus kamchatkensis in complex with UDP-4,6-dideoxy-4-formamido-L-AltNAc and tetrahydrofolate

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