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- ChemComp-3YA: N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)but... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3YA
NameName: N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid

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Chemical information

Composition
Formula: C22H24N4O6S / Number of atoms: 57 / Formula weight: 472.514 / Formal charge: 0
Others

4zyu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYU
History
Create componentDec 10, 2014
Modify nameJun 4, 2015
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01c1cc(ccc1C(NC(CCC(O)=O)C(O)=O)=O)CCCCc2sc3NC(=NC(=O)c3c2)N
CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)sc2N1
OpenEye OEToolkits 1.9.2c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)sc2N1
OpenEye OEToolkits 1.9.2c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1

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InChIKey

InChI 1.03KVBZUTNKUVNMNN-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[4-[4-(2-azanyl-4-oxidanylidene-1H-thieno[2,3-d]pyrimidin-6-yl)butyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4zyu:
Human GAR transformylase in complex with GAR and N-{4-[4-(2-Amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)-butyl]benzoyl}-L-glutamic acid (AGF50)

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