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- ChemComp-YWS: diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan... -

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Basic information

EntryDatabase: PDB chemical components / ID: YWS
NameName: diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate

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Chemical information

Composition
Formula: C35H53N2O12PS / Number of atoms: 104 / Formula weight: 756.84 / Formal charge: 0
Others

7m9p

Type: non-polymer / PDB classification: HETAIN / Three letter code: YWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M9P
History
Create componentApr 2, 2021
Initial releaseApr 20, 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 12.01CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12
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)c4ccc(cc4)[CH](C)O)cc1)OCC
OpenEye OEToolkits 2.0.7CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O

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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)c4ccc(cc4)[C@H](C)O)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)c4ccc(cc4)[C@H](C)O

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InChI

InChI 1.03InChI=1S/C35H53N2O12PS/c1-6-24(4)20-37(51(42,43)29-15-11-27(12-16-29)25(5)38)21-32(39)31(36-35(40)49-33-22-45-34-30(33)17-18-44-34)19-26-9-13-28(14-10-26)46-23-50(41,47-7-2)48-8-3/h9-16,24-25,30-34,38-39H,6-8,17-23H2,1-5H3,(H,36,40)/t24-,25-,30-,31-,32+,33-,34+/m0/s1

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InChIKey

InChI 1.03IVJFUQHLIVELPH-ZXJRQIRTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]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})-1-[4-(diethoxyphosphorylmethoxy)phenyl]-4-[[(2~{S})-2-methylbutyl]-[4-[(1~{S})-1-oxidanylethyl]phenyl]sulfonyl-amino]-3-oxidanyl-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-7m9m:
HIV-1 Protease WT (NL4-3) in Complex with LR3-55

PDB-7m9p:
HIV-1 Protease (I84V) in Complex with LR3-55

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