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- ChemComp-DF9: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(b... -

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Basic information

EntryDatabase: PDB chemical components / ID: DF9
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

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Chemical information

Composition
Formula: C19H23N5OS / Number of atoms: 49 / Formula weight: 369.484 / Formal charge: 0
Others

3df9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DF9
History
Create componentJun 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O
CACTVS 3.341Nc1ncnc2c(CN3C[CH](O)[CH](CSCc4ccccc4)C3)c[nH]c12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N

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InChI

InChI 1.03InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1

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InChIKey

InChI 1.03DIGGNILBPCEZIV-CVEARBPZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.5.0(3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol

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PDB entries

Showing all 1 items

PDB-3df9:
Crystal structure of E. coli MTA/SAH nucleosidase in complex with BnT-DADMeImmA

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