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- ChemComp-UMC: 2'-deoxy-5'-uridylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UMC
NameName: 2'-deoxy-5'-uridylic acid

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Chemical information

Composition
Formula: C9H15N2O8P / Number of atoms: 35 / Formula weight: 310.198 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: UMC / Ideal coordinates details: Corina
History
Create componentAug 3, 2012
Other modificationAug 7, 2012
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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=P(O)(O)OCC2OC(N1C(=O)NC(=O)CC1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h5-6,8,12H,1-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03WQQZADPPRABIFU-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5'-uridylic acid
OpenEye OEToolkits 1.7.6[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 5 items

PDB-4gev:
E. coli thymidylate synthase Y209W variant in complex with substrate and a cofactor analog

PDB-4isk:
Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor

PDB-5jfe:
Flavin-dependent thymidylate synthase with H2-dUMP

PDB-6cdz:
E. coli thymidylate synthase mutant I264Am

PDB-6nnr:
high-resolution structure of wild-type E. coli thymidylate synthase

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