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- ChemComp-XSO: N-{5-[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: XSO
NameName: N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid

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Chemical information

Composition
Formula: C21H22FN5O6S / Number of atoms: 56 / Formula weight: 491.493 / Formal charge: 0
Others

8fdz
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: XSO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FDZ
History
Create componentDec 6, 2022
Initial releaseMay 10, 2023
External linksUniChem / ChemSpider / 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 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ncc(cc1F)CCCCc1cc2C(=O)N=C(N)Nc2s1
CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[CH](CCC(O)=O)C(O)=O)c(F)c3)sc2N1
OpenEye OEToolkits 2.0.7c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)CCCCc2cc3c(s2)NC(=NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)sc2N1
OpenEye OEToolkits 2.0.7c1c(cnc(c1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCc2cc3c(s2)NC(=NC3=O)N

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InChI

InChI 1.06InChI=1S/C21H22FN5O6S/c22-13-7-10(9-24-16(13)18(31)25-14(20(32)33)5-6-15(28)29)3-1-2-4-11-8-12-17(30)26-21(23)27-19(12)34-11/h7-9,14H,1-6H2,(H,25,31)(H,28,29)(H,32,33)(H3,23,26,27,30)/t14-/m0/s1

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InChIKey

InChI 1.06USGRXMVHCFOWQP-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[5-[4-(2-azanyl-4-oxidanylidene-1~{H}-thieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoranyl-pyridin-2-yl]carbonylamino]pentanedioic acid

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PDB entries

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PDB-8fe0:
Human GAR transformylase in complex with GAR substrate and AGF305 inhibitor

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