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- ChemComp-XVM: diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XVM
NameName: diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate

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Chemical information

Composition
Formula: C34H49N2O13PS / Number of atoms: 100 / Formula weight: 756.797 / Formal charge: 0
Others

7led

Type: non-polymer / PDB classification: HETAIN / Three letter code: XVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LED
History
Create componentJan 15, 2021
Initial releaseJan 26, 2022
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 12.01C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O
CACTVS 3.385CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC
OpenEye OEToolkits 2.0.7CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5

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SMILES CANONICAL

CACTVS 3.385CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC
OpenEye OEToolkits 2.0.7CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5

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InChI

InChI 1.03InChI=1S/C34H49N2O13PS/c1-5-23(4)18-36(51(40,41)26-12-13-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)49-32-20-43-33-27(32)14-15-42-33)16-24-8-10-25(11-9-24)46-22-50(39,47-6-2)48-7-3/h8-13,17,23,27-29,32-33,37H,5-7,14-16,18-22H2,1-4H3,(H,35,38)/t23-,27-,28-,29+,32-,33+/m0/s1

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InChIKey

InChI 1.03UIEGADIPTCNJOI-ALEGCUKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
OpenEye OEToolkits 2.0.7[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[1,3-benzodioxol-5-ylsulfonyl-[(2~{S})-2-methylbutyl]amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-oxidanyl-butan-2-yl]carbamate

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