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- ChemComp-3YD: (S)-2-(7-(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: 3YD
NameName: (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid

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Chemical information

Composition
Formula: C18H25N5O6 / Number of atoms: 54 / Formula weight: 407.421 / Formal charge: 0
Others

4zyz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYZ
History
Create componentDec 10, 2014
Modify nameJun 8, 2015
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / 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 12.01N1=C(NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC(O)=O)N
CACTVS 3.385NC1=Nc2[nH]c(CCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H25N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H4,19,20,22,23,27)/t12-/m0/s1

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InChIKey

InChI 1.03YFTJOYZLYVUUOD-LBPRGKRZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4zyz:
Human GAR transformylase in complex with GAR and (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid (AGF145)

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