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- ChemComp-85C: 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 85C
NameName: 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea

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Chemical information

Composition
Formula: C22H21ClN4O4 / Number of atoms: 52 / Formula weight: 440.88 / Formal charge: 0
Others

5hxb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 85C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HXB
History
Create componentFeb 1, 2016
Initial releaseJun 29, 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 12.01c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
CACTVS 3.385Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
OpenEye OEToolkits 2.0.4Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(NC(=O)NCc2ccc3c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
OpenEye OEToolkits 2.0.4Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O

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InChI

InChI 1.03InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1

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InChIKey

InChI 1.03DOEVCIHTTTYVCC-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
OpenEye OEToolkits 2.0.41-[[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-5-yl]methyl]-3-(3-chloranyl-4-methyl-phenyl)urea

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PDB entries

Showing all 1 items

PDB-5hxb:
Cereblon in complex with DDB1, CC-885, and GSPT1

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