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- ChemComp-I53: 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bi... -

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Basic information

EntryDatabase: PDB chemical components / ID: I53
NameName: 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol

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Chemical information

Composition
Formula: C21H23Cl2N5O / Number of atoms: 52 / Formula weight: 432.346 / Formal charge: 0
Others

5eej
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EEJ
History
Create componentOct 23, 2015
Initial releaseApr 12, 2017
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 3.385OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc4c(n3CCO)cc(cc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc4c(n3CCO)cc(cc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)

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InChIKey

InChI 1.03JCEOIIIPEPYSSD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol

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PDB entries

Showing all 1 items

PDB-5tqu:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor

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