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- ChemComp-TMC: 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: TMC
NameName: 1-[4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
Synonyms: (N)-METHANOCARBA-THYMIDINE

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Chemical information

Composition
Formula: C12H16N2O4 / Number of atoms: 34 / Formula weight: 252.266 / Formal charge: 0
Others

1e2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TMC / Model coordinates PDB-ID: 1E2K
History
Create componentMay 24, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C
CACTVS 3.341CC1=CN([CH]2C[CH](O)[C]3(CO)C[CH]23)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O

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InChI

InChI 1.03InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1

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InChIKey

InChI 1.03NOWRLNPOENZFHP-ARHDFHRDSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.01-[(1R,2S,4S,5S)-2-hydroxy-1-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione

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PDB entries

Showing all 2 items

PDB-1e2k:
Kinetics and crystal structure of the wild-type and the engineered Y101F mutant of Herpes simplex virus type 1 thymidine kinase interacting with (North)-methanocarba-thymidine

PDB-1e2l:
Kinetics and crystal structure of the wild-type and the engineered Y101F mutant of Herpes simplex virus type 1 thymidine kinase interacting with (North)-methanocarba-thymidine

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