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

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Basic information

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

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Chemical information

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

4x75
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X75
History
Create componentDec 10, 2014
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01O=C(O)C(NC(=O)c1scc(c1)CCCCc3cc2C(=O)NC(=Nc2n3)N)CCC(=O)O
CACTVS 3.385NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCCc2cc3c([nH]2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCc2cc3c([nH]2)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1

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InChIKey

InChI 1.03VMGGIKVXYOZFJO-ZDUSSCGKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4zyx:
Human GAR transformylase in complex with GAR and (S)-2-({4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-2-carbonyl}amino)pentanedioic acid (AGF117)

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