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- ChemComp-1DI: (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DI
NameName: (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one

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Chemical information

Composition
Formula: C17H16Cl2N2O / Number of atoms: 38 / Formula weight: 335.228 / Formal charge: 0
Others

3sfh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFH
History
Create componentJun 16, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3
CACTVS 3.370N[CH](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 1.7.2c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl)N

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SMILES CANONICAL

CACTVS 3.370N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 1.7.2c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3ccc(cc3Cl)Cl)N

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InChI

InChI 1.03InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1

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InChIKey

InChI 1.03JFWNERIMAUEHNN-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
OpenEye OEToolkits 1.7.2(2R)-2-azanyl-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one

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PDB entries

Showing all 1 items

PDB-3sfh:
Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor

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