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- ChemComp-TM3: 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: TM3
NameName: 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol
Synonyms: TMC353121

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Chemical information

Composition
Formula: C32H42N6O3 / Number of atoms: 83 / Formula weight: 558.714 / Formal charge: 0
Others

3kpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TM3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KPE
History
Create componentNov 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 3.352Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)NCc2ccc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)C)O)CCCO

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)NCc2ccc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)C)O)CCCO

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InChI

InChI 1.03InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)

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InChIKey

InChI 1.03DKORMNNYNRPTBJ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-3kpe:
Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV

PDB-5ea5:
Crystal Structure of Inhibitor TMC-353121 in Complex with Prefusion RSV F Glycoprotein

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