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- ChemComp-6VN: 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VN
NameName: 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

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Chemical information

Composition
Formula: C26H33N3O2 / Number of atoms: 64 / Formula weight: 419.559 / Formal charge: 0
Others

5lge

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LGE
History
Create componentJul 7, 2016
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385C[CH]1C[CH](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O
OpenEye OEToolkits 2.0.5CC1CC(CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@@H](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O
OpenEye OEToolkits 2.0.5C[C@@H]1C[C@@H](CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21+/m1/s1

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InChIKey

InChI 1.03GWMNDWCQEWDFPA-UTKZUKDTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5lge:
Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032

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