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- ChemComp-5ID: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 5ID
NameName: (2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-D]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Synonyms: 5-IODOTUBERCIDIN

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Chemical information

Composition
Formula: C11H13IN4O4 / Number of atoms: 33 / Formula weight: 392.15 / Formal charge: 0
Others

2c47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5ID / Model coordinates PDB-ID: 2C47
History
Create componentOct 16, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Nikkaji / 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 10.04Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
CACTVS 3.341Nc1ncnc2n(cc(I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I

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InChI

InChI 1.03InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03WHSIXKUPQCKWBY-IOSLPCCCSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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