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- ChemComp-G94: N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G94
NameName: N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C19H21N5O6S / Number of atoms: 52 / Formula weight: 447.465 / Formal charge: 0
Others

4zyw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G94 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYW
History
Create componentJun 4, 2014
Modify descriptorSep 5, 2014
Modify formulaJun 4, 2015
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01N2c3nc(CCCc1sc(C(NC(C(=O)O)CCC(O)=O)=O)cc1)cc3C(N=C2N)=O
CACTVS 3.385NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(sc1CCCc2cc3c([nH]2)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(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1

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InChIKey

InChI 1.03WMBYSCVMFMNUQV-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[5-[3-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4zyw:
Human GAR transformylase in complex with GAR and N-({5-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF94)

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