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- ChemComp-4NX: (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4NX
NameName: (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one

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Chemical information

Composition
Formula: C26H18Cl3NO3 / Number of atoms: 51 / Formula weight: 498.785 / Formal charge: 0
Others

4zgk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4NX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZGK
History
Create componentApr 23, 2015
Initial releaseOct 19, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45
CACTVS 3.385O[C]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2=C(C(OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2=C([C@](OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl

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InChI

InChI 1.03InChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1

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InChIKey

InChI 1.03MLBSWDQJORDIOB-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
OpenEye OEToolkits 1.9.2(5R)-4-(6-chloranyl-1H-indol-3-yl)-3,5-bis[(4-chlorophenyl)methyl]-5-oxidanyl-furan-2-one

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PDB entries

Showing all 1 items

PDB-4zgk:
Structure of Mdm2 with low molecular weight inhibitor.

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