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- ChemComp-MSC: 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MSC
NameName: 2,5-dibenzyloxy-3,4-dihydroxy-hexanedioic acid 2-chloro-6-fluoro-benzylamide (2-hydroxy-indan-1- yl)-amide
Synonyms: INHIBITOR MSL370

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Chemical information

Composition
Formula: C36H36ClFN2O7 / Number of atoms: 83 / Formula weight: 663.132 / Formal charge: 0
Others

1d4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MSC / Model coordinates PDB-ID: 1D4J
History
Create componentOct 5, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 10.04Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
CACTVS 3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F

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InChI

InChI 1.03InChI=1S/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-30-25-15-8-7-14-24(25)18-29(30)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1

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InChIKey

InChI 1.03BVPTXJDSYPTXMO-VQEIZDKSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-(2-chloro-6-fluorobenzyl)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,3R,4R,5R)-N-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide

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PDB entries

Showing all 1 items

PDB-1d4j:
HIV-1 protease in complex with the inhibitor MSL370

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