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- ChemComp-MBY: (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MBY
NameName: (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C12H15N3O4S / Number of atoms: 35 / Formula weight: 297.33 / Formal charge: 0
Others

4i73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I73
History
Create componentDec 5, 2012
Initial releaseAug 7, 2013
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / 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 12.01n1c(O)c2scc(c2nc1)CN3C(CO)C(O)C(O)C3
CACTVS 3.370OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3CO)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]([C@@H]([C@H]3CO)O)O

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InChI

InChI 1.03InChI=1S/C12H15N3O4S/c16-3-7-10(18)8(17)2-15(7)1-6-4-20-11-9(6)13-5-14-12(11)19/h4-5,7-8,10,16-18H,1-3H2,(H,13,14,19)/t7-,8+,10-/m1/s1

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InChIKey

InChI 1.03UZJHCHSHAYEOTK-KHQFGBGNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
OpenEye OEToolkits 1.7.6(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-oxidanylthieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol

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PDB entries

Showing all 2 items

PDB-4i73:
Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with compound UAMC-00312

PDB-4i74:
Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with compound UAMC-00312 and allosterically inhibited by a Ni2+ ion

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