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- ChemComp-U4S: 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4S
NameName: 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C13H19N3O5 / Number of atoms: 40 / Formula weight: 297.307 / Formal charge: 0
Others

3d7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D7B
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)CN3CCCC3
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CN2CCCC2)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CCN(C1)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]1CN2CCCC2)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CCN(C1)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/C13H19N3O5/c17-9-3-6-16(13(20)14-9)12-11(19)10(18)8(21-12)7-15-4-1-2-5-15/h3,6,8,10-12,18-19H,1-2,4-5,7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1

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InChIKey

InChI 1.03RPODXOXNOBCNGM-OHBODLIOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3d7b:
The Ribonuclease A- 5'-Deoxy-5'-N-pyrrolidinouridine complex

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