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- ChemComp-AUL: 2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}urid... -

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Basic information

EntryDatabase: PDB chemical components / ID: AUL
NameName: 2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)

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Chemical information

Composition
Formula: C24H42N3O16P3 / Number of atoms: 88 / Formula weight: 721.522 / Formal charge: 0
Others

5e41

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AUL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E41
History
Create componentMar 17, 2016
Initial releaseDec 7, 2016
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=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O)=O)=O
CACTVS 3.385OCCCCCCCCCC(=O)NCCCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.4C1C(C(OC1N2C=C(C(=O)NC2=O)C=CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.4C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C24H42N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h7,11,16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/b11-7+/t19-,20+,22+/m0/s1

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InChIKey

InChI 1.03YHNZXWUFXLSXJT-GJAYGDSISA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 2.0.4[(2~{R},3~{S},5~{R})-3-oxidanyl-5-[5-[(~{E})-5-(10-oxidanyldecanoylamino)pent-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5e41:
Crystal structure of the large fragment of DNA Polymerase I from Thermus aquaticus in a closed ternary complex with 5-(N-(10-hydroxydecanoyl)-aminopentenyl)-2'-deoxyuridine-triphosphate

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