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- ChemComp-4NJ: (5S)-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: 4NJ
NameName: (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one

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Chemical information

Composition
Formula: C27H21Cl3N2O2 / Number of atoms: 55 / Formula weight: 511.827 / Formal charge: 0
Others

4zfi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4NJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZFI
History
Create componentApr 21, 2015
Initial releaseOct 19, 2016
External linksUniChem / ChemSpider / 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 12.01C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O
CACTVS 3.385CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2CN1C(=O)C(=C(C1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2CN1C(=O)C(=C([C@]1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1

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InChIKey

InChI 1.03HHGSWONIEYVVCX-MHZLTWQESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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