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- ChemComp-JTI: 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JTI
NameName: 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile

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Chemical information

Composition
Formula: C21H23ClN4O3 / Number of atoms: 52 / Formula weight: 414.885 / Formal charge: 0
Others

8q5k

Type: non-polymer / PDB classification: HETAIN / Three letter code: JTI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q5K
History
Create componentAug 9, 2023
Initial releaseJan 17, 2024
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 3.385COCCn1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
OpenEye OEToolkits 2.0.7COCCn1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl

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SMILES CANONICAL

CACTVS 3.385COCCn1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
OpenEye OEToolkits 2.0.7COCCn1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl

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InChI

InChI 1.06InChI=1S/C21H23ClN4O3/c1-28-11-10-26-20-12-16(22)4-7-19(20)25-21(26)24-13-17(27)14-29-18-5-2-15(3-6-18)8-9-23/h2-7,12,17,27H,8,10-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1

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InChIKey

InChI 1.06MZCRDZUXHLAMCH-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-8q5k:
PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile

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