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

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Basic information

EntryDatabase: PDB chemical components / ID: MTM
NameName: (3S,4R)-2-(4-amino-5H-pyrrolo[3,2-D]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol
Synonyms: (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL

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Chemical information

Composition
Formula: C12H19N5O2S / Number of atoms: 39 / Formula weight: 297.377 / Formal charge: 0
Others

1k27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTM / Model coordinates PDB-ID: 1K27
History
Create componentOct 9, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC
CACTVS 3.341CSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3[CH](N)NC=Nc23
OpenEye OEToolkits 1.5.0CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N)O)O

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SMILES CANONICAL

CACTVS 3.341CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3[C@H](N)NC=Nc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC3N)O)O

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InChI

InChI 1.03InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1

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InChIKey

InChI 1.03YLCQGEBEQIBOOJ-BOFBLULFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S,4R,5S)-2-[(4R)-4-amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0(2S,3S,4R,5S)-2-(4-amino-4,5-dihydro-3H-pyrrolo[4,5-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol

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PDB entries

Showing all 4 items

PDB-1k27:
Crystal Structure of 5'-Deoxy-5'-Methylthioadenosine Phosphorylase in Complex with a Transition State Analogue

PDB-1y6r:
Crystal structure of MTA/AdoHcy nucleosidase complexed with MT-ImmA.

PDB-1zos:
Structure of 5'-methylthionadenosine/S-Adenosylhomocysteine nucleosidase from S. pneumoniae with a transition-state inhibitor MT-ImmA

PDB-3eei:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from neisseria meningitidis in complex with methylthio-immucillin-A

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