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- ChemComp-E9A: [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: E9A
NameName: [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate

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Chemical information

Composition
Formula: C27H35N2O3 / Number of atoms: 67 / Formula weight: 435.578 / Formal charge: 0
Others

6buv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BUV
History
Create componentDec 13, 2017
Initial releaseDec 12, 2018
External linksUniChem / 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

CACTVS 3.385C[CH]1CC[CH](C(C)C)[CH](C1)OC(=O)C[n]2c(COc3ccccc3)n(C)c4ccccc24
OpenEye OEToolkits 2.0.6CC1CCC(C(C1)OC(=O)C[N]2=C(N(c3c2cccc3)C)COc4ccccc4)C(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n]2c(COc3ccccc3)n(C)c4ccccc24
OpenEye OEToolkits 2.0.6C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[N]2=C(N(c3c2cccc3)C)COc4ccccc4)C(C)C

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InChI

InChI 1.03InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/t20-,22+,25+/m0/s1

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InChIKey

InChI 1.03SKCMJZCLIVYPIK-NIRIFSCTSA-N

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PDB entries

Showing all 1 items

PDB-6buv:
Structure of Mycobacterium tuberculosis NadD in complex with inhibitor [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate

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