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- ChemComp-JKM: 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: JKM
NameName: 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(
Synonyms: Uridine 2',3'-cyclophosphate

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Chemical information

Composition
Formula: C9H11N2O8P / Number of atoms: 31 / Formula weight: 306.166 / Formal charge: 0
Others

4dvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DVL
History
Create componentFeb 24, 2012
Modify synonymsJun 5, 2020
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 12.01O=C1C=CN(C(=O)N1)C2OC(C3OP(=O)(O)OC23)CO
CACTVS 3.370OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)OP(=O)(O3)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H]([C@H]2O[P](O)(=O)O[C@H]12)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@@H]2[C@@H]3[C@@H]([C@H](O2)CO)O[P@@](=O)(O3)O

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InChI

InChI 1.03InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7+,8+/m1/s1

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InChIKey

InChI 1.03HWDMHJDYMFRXOX-GVYWOMJSSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.61-[(2S,3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4dvl:
Crystal structure of the glycoprotein Erns from the pestivirus BVDV-1 in complex with 2'-3'-cyclo-UMP

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