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- ChemComp-8UN: 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8UN
NameName: 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C30H27BrN4O3 / Number of atoms: 65 / Formula weight: 571.464 / Formal charge: 0
Others

5ndz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDZ
History
Create componentMar 9, 2017
Initial releaseMay 3, 2017
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
OpenEye OEToolkits 2.0.6CC(C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
OpenEye OEToolkits 2.0.6C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N

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InChI

InChI 1.03InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1

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InChIKey

InChI 1.03FJAOGFGHTPYADT-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5ndz:
Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution

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