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- ChemComp-NBH: N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: NBH
NameName: N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide

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Chemical information

Composition
Formula: C27H32N2O3S / Number of atoms: 65 / Formula weight: 464.62 / Formal charge: 0
Others

4nie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NBH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NIE
History
Create componentNov 18, 2013
Initial releaseDec 11, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=S(=O)(c1ccc(cc1)CC(=O)Nc2ccc(cc2)CN(Cc3ccccc3)CCC)CC
CACTVS 3.385CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
OpenEye OEToolkits 1.7.6CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC

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SMILES CANONICAL

CACTVS 3.385CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
OpenEye OEToolkits 1.7.6CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC

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InChI

InChI 1.03InChI=1S/C27H32N2O3S/c1-3-18-29(20-23-8-6-5-7-9-23)21-24-10-14-25(15-11-24)28-27(30)19-22-12-16-26(17-13-22)33(31,32)4-2/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)

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InChIKey

InChI 1.03PWRYHBNVYOIZJC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits 1.7.62-(4-ethylsulfonylphenyl)-N-[4-[[(phenylmethyl)-propyl-amino]methyl]phenyl]ethanamide

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PDB entries

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PDB-4nie:
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand

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