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- ChemComp-TO1: 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: TO1
NameName: 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms: TOYOCAMYCIN

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Chemical information

Composition
Formula: C12H13N5O4 / Number of atoms: 34 / Formula weight: 291.263 / Formal charge: 0
Others

3re4

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TO1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RE4
History
Create componentApr 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01N#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N

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InChI

InChI 1.03InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03XOKJUSAYZUAMGJ-WOUKDFQISA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.7.24-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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PDB entries

Showing all 5 items

PDB-3re4:
Crystal Structure of Archaeoglobus Fulgidus Rio1 Kinase bound to Toyocamycin.

PDB-8d1s:
Crystal structure of Plasmodium falciparum GRP78 in complex with Toyocamycin

PDB-8ov4:
SARS-CoV-2 nsp10-16 methyltransferase in complex with Toyocamycin

PDB-8s8x:
SARS-CoV-2 nsp10-16 methyltransferase in complex with Toyocamycin and m7GpppA-RNA (Cap0-RNA)

PDB-9emj:
SARS-CoV-2 methyltransferase nsp10-16 in complex with Toyocamycin and m7GpppA (Cap0-analog)

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