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- ChemComp-N3E: 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: N3E
NameName: 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione
Synonyms: 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE

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Chemical information

Composition
Formula: C15H21N3O7 / Number of atoms: 46 / Formula weight: 355.343 / Formal charge: 0
Others

2g8r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N3E / Model coordinates PDB-ID: 2G8R
History
Create componentMar 17, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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=C(O)C3CCN(C2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)CC3
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1N2CC[CH](CC2)C(O)=O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CN(CCC1C(=O)O)C2C(OC(C2O)N3C=CC(=O)NC3=O)CO

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@@H](O)[C@@H]1N2CC[C@H](CC2)C(O)=O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CN(CCC1C(=O)O)[C@@H]2[C@H](O[C@H]([C@H]2O)N3C=CC(=O)NC3=O)CO

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InChI

InChI 1.03InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1

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InChIKey

InChI 1.03IBEGWFLXVPJKRI-FOUMNBMASA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.01-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]piperidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2g8r:
The crystal structure of the RNase A- 3-N-piperidine-4-carboxyl-3-deoxy-ara-uridine complex

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