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- ChemComp-XVV: diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: XVV
NameName: diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)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: C35H50N3O11PS2 / Number of atoms: 102 / Formula weight: 783.889 / Formal charge: 0
Others

7lei

Type: non-polymer / PDB classification: HETAIN / Three letter code: XVV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LEI
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(CC)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O
CACTVS 3.385CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC
OpenEye OEToolkits 2.0.7CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5

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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(CC(CC)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC
OpenEye OEToolkits 2.0.7CCC(CC)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)scn5

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InChI

InChI 1.03InChI=1S/C35H50N3O11PS2/c1-5-24(6-2)19-38(52(42,43)27-13-14-29-33(18-27)51-22-36-29)20-31(39)30(37-35(40)49-32-21-45-34-28(32)15-16-44-34)17-25-9-11-26(12-10-25)46-23-50(41,47-7-3)48-8-4/h9-14,18,22,24,28,30-32,34,39H,5-8,15-17,19-21,23H2,1-4H3,(H,37,40)/t28-,30-,31+,32-,34+/m0/s1

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InChIKey

InChI 1.03XHWWCXJGXLPWJX-RAJOBRQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)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-benzothiazol-6-ylsulfonyl(2-ethylbutyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-oxidanyl-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-7lei:
HIV-1 Protease WT (NL4-3) in Complex with PU10 (LR4-07)

PDB-7mao:
HIV-1 Protease (I84V) in Complex with PU10 (LR4-07)

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