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- ChemComp-223: (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 223
NameName: (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-D]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
Synonyms: 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A

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Chemical information

Composition
Formula: C12H17N5O2 / Number of atoms: 36 / Formula weight: 263.296 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 223
History
Create componentOct 24, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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 10.04OCC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.341Nc1ncnc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c12
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CO

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](C3)O)CO

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InChI

InChI 1.03InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1

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InChIKey

InChI 1.03HYYXEHQHMXTTFP-BDAKNGLRSA-N

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SYSTEMATIC NAME

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

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PDB entries

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PDB-2isc:
Crystal structure of Purine Nucleoside Phosphorylase from Trichomonas vaginalis with DADMe-Imm-A

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