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- ChemComp-9MD: (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MD
NameName: (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide

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Chemical information

Composition
Formula: C26H28Cl2FN3O2 / Number of atoms: 62 / Formula weight: 504.424 / Formal charge: 0
Others

5q13

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9MD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q13
History
Create componentMay 19, 2017
Initial releaseJul 5, 2017
External linksUniChem / BindingDB / PubChem / ChemSpider / 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 12.01c5c2c(n(c(c1ccc(cc1)Cl)n2)C(C3CCCCO3)C(=O)NC4CCCCC4)cc(Cl)c5F
CACTVS 3.385Fc1cc2nc(n([CH]([CH]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCO4)C(=O)NC5CCCCC5)Cl)F)Cl

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SMILES CANONICAL

CACTVS 3.385Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@@H]([C@@H]4CCCCO4)C(=O)NC5CCCCC5)Cl)F)Cl

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InChI

InChI 1.03InChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1

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InChIKey

InChI 1.03GSCSJUCYZMUKCP-ZEQRLZLVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
OpenEye OEToolkits 2.0.6(2~{S})-2-[6-chloranyl-2-(4-chlorophenyl)-5-fluoranyl-benzimidazol-1-yl]-~{N}-cyclohexyl-2-[(2~{S})-oxan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5q13:
Ligand binding to FARNESOID-X-RECEPTOR

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