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- ChemComp-95E: Ethambutol -

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Basic information

EntryDatabase: PDB chemical components / ID: 95E
NameName: Ethambutol
Commentmedication*YM

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Chemical information

Composition
Formula: C10H24N2O2 / Number of atoms: 38 / Formula weight: 204.31 / Formal charge: 0
Others

5nr3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 95E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NR3
History
Create componentApr 21, 2017
Other modificationOct 12, 2017
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Nikkaji / 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

CACTVS 3.385CC[CH](CO)NCCN[CH](CC)CO
OpenEye OEToolkits 2.0.6CCC(CO)NCCNC(CC)CO

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](CO)NCCN[C@@H](CC)CO
OpenEye OEToolkits 2.0.6CC[C@@H](CO)NCCN[C@@H](CC)CO

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InChI

InChI 1.03InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

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InChIKey

InChI 1.03AEUTYOVWOVBAKS-UWVGGRQHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol

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PDB entries

Showing all 4 items

PDB-5nr3:
Human DNMT3B PWWP domain in complex with ethambutol

PDB-7bvc:
Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with ethambutol

PDB-7bve:
Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbC2-AcpM2 in complex with ethambutol

PDB-7bvf:
Cryo-EM structure of Mycobacterium tuberculosis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with ethambutol

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