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- ChemComp-U3S: 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3S
NameName: 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C14H21N3O5 / Number of atoms: 43 / Formula weight: 311.334 / Formal charge: 0
Others

3d6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U3S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D6Q
History
Create componentJun 10, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCCC3
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CN2CCCCC2)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CCN(CC1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O

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InChI

InChI 1.03InChI=1S/C14H21N3O5/c18-10-4-7-17(14(21)15-10)13-12(20)11(19)9(22-13)8-16-5-2-1-3-6-16/h4,7,9,11-13,19-20H,1-3,5-6,8H2,(H,15,18,21)/t9-,11-,12+,13+/m0/s1

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InChIKey

InChI 1.03PJCAMYRNNJAIMT-FTYKPCCVSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.01-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(piperidin-1-ylmethyl)oxolan-2-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3d6q:
The RNase A- 5'-Deoxy-5'-N-piperidinouridine complex

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