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- ChemComp-M0T: 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzim... -

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Basic information

EntryDatabase: PDB chemical components / ID: M0T
NameName: 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C25H23Cl2N3O / Number of atoms: 54 / Formula weight: 452.376 / Formal charge: 0
Others

3mot
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MOT
History
Create componentMay 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(cc1Cl)Cn2c3ccc(cc3nc2C)C(=O)NC(c4ccccc4)CC
CACTVS 3.370CC[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.370CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4
OpenEye OEToolkits 1.7.0CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C25H23Cl2N3O/c1-3-22(18-7-5-4-6-8-18)29-25(31)19-10-12-24-23(14-19)28-16(2)30(24)15-17-9-11-20(26)21(27)13-17/h4-14,22H,3,15H2,1-2H3,(H,29,31)/t22-/m1/s1

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InChIKey

InChI 1.03LDYDIGPGIRJQAU-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 1.7.01-[(3,4-dichlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide

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PDB entries

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PDB-3s9s:
Ligand binding domain of PPARgamma complexed with a benzimidazole partial agonist

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