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- ChemComp-SGV: SANGIVAMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: SGV
NameName: sangivamycin
Synonyms: 4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C12H15N5O5 / Number of atoms: 37 / Formula weight: 309.278 / Formal charge: 0
Others

3nyn

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NYN
History
Create componentJul 27, 2010
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 12.01O=C(c2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N)N
CACTVS 3.370NC(=O)c1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3ncnc(N)c13
OpenEye OEToolkits 1.7.0c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13
OpenEye OEToolkits 1.7.0c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

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InChIKey

InChI 1.03OBZJZDHRXBKKTJ-JTFADIMSSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.04-azanyl-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

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