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- ChemComp-4UU: 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-en... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UU
NameName: 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine

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Chemical information

Composition
Formula: C19H20N5O9P / Number of atoms: 54 / Formula weight: 493.364 / Formal charge: 0
Others

5bst

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4UU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BST
History
Create componentJun 2, 2015
Initial releaseMay 11, 2016
External linksUniChem / ChemSpider / 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 12.01c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=CCC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)C=CC4=CCC(=O)C=C4)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C=CC4=CCC(=O)C=C4)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)/C=C/C4=CCC(=O)C=C4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)/C=C/C4=CCC(=O)C=C4)O)O)N

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InChI

InChI 1.03InChI=1S/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-4,6,8-9,12,15-16,19,27-28H,5,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03LAVNRUWSPLMSNH-PFQVGCJCSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 1.9.2[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (E)-3-(4-oxidanylidenecyclohexa-1,5-dien-1-yl)prop-2-enoate

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PDB entries

Showing all 1 items

PDB-5bst:
Crystal structure of 4-coumarate:CoA ligase complexed with coumaroyl adenylate

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