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- ChemComp-3YC: (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3YC
NameName: (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid

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Chemical information

Composition
Formula: C20H23N5O6S / Number of atoms: 55 / Formula weight: 461.492 / Formal charge: 0
Others

4zyy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYY
History
Create componentDec 10, 2014
Modify nameJun 9, 2015
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01N=2c3nc(CCCCc1cc(C(=O)NC(CCC(O)=O)C(O)=O)cs1)cc3C(NC=2N)=O
CACTVS 3.385NC1=Nc2[nH]c(CCCCc3scc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(CCCCc3scc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1

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InChIKey

InChI 1.03JBVKQLSCSCXKDY-AWEZNQCLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4zyy:
Human GAR transformylase in complex with GAR and (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid (AGF118)

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