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- ChemComp-QEI: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}me... -

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Basic information

EntryDatabase: PDB chemical components / ID: QEI
NameName: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Synonyms: queuine

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Chemical information

Composition
Formula: C12H15N5O3 / Number of atoms: 35 / Formula weight: 277.279 / Formal charge: 0
Others

3blo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QEI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BLO
History
Create componentDec 13, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O
CACTVS 3.341NC1=Nc2[nH]cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)N=C(NC2=O)N)CNC3C=CC(C3O)O

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@@H]([C@@H]3O)O

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InChI

InChI 1.03InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1

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InChIKey

InChI 1.03WYROLENTHWJFLR-ACLDMZEESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.02-amino-5-[[[(1S,4S,5R)-4,5-dihydroxy-1-cyclopent-2-enyl]amino]methyl]-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one

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