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- ChemComp-7A0: [(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7A0
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl) ...Name: [(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C33H45FN8O9P / Number of atoms: 97 / Formula weight: 747.731 / Formal charge: 1
Others

5lx5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7A0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LX5
History
Create componentSep 20, 2016
Initial releaseOct 25, 2017
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

CACTVS 3.385CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)[n+](c4)[CH]5O[CH](CO[P](O)(O)=O)[CH](O)[CH]5O)c(F)c3
OpenEye OEToolkits 2.0.5CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc([n+](c3)C4C(C(C(O4)COP(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5

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SMILES CANONICAL

CACTVS 3.385CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)[n+](c4)[C@@H]5O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]5O)c(F)c3
OpenEye OEToolkits 2.0.5CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc([n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5

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InChI

InChI 1.03InChI=1S/C33H44FN8O9P/c1-2-36-30-22(31(45)37-12-15-41-13-4-3-5-14-41)8-10-24(39-30)21-7-9-25(23(34)16-21)40-33(46)38-17-20-6-11-27(35)42(18-20)32-29(44)28(43)26(51-32)19-50-52(47,48)49/h6-11,16,18,26,28-29,32,35,43-44H,2-5,12-15,17,19H2,1H3,(H6,36,37,38,39,40,45,46,47,48,49)/p+1/t26-,28-,29-,32-/m1/s1

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InChIKey

InChI 1.03AJNBKKWBUIHYFX-DWCTZGTLSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5lx5:
CRYSTAL STRUCTURE OF VISFATIN IN COMPLEX WITH SAR154782-RP.

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