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- ChemComp-5NK: 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimida... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5NK
NameName: 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
Synonyms: JNJ-2408068

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Chemical information

Composition
Formula: C22H30N6O / Number of atoms: 59 / Formula weight: 394.513 / Formal charge: 0
Others

5ea3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5NK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EA3
History
Create componentOct 27, 2015
Initial releaseDec 9, 2015
Modify synonymsJun 5, 2020
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 3.385Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN

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InChI

InChI 1.03InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)

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InChIKey

InChI 1.03RDQSNNMSDOHAPG-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5ea3:
Crystal Structure of Inhibitor JNJ-2408068 in Complex with Prefusion RSV F Glycoprotein

PDB-6eag:
CRYSTAL STRUCTURE OF FUSION INHIBITOR JNJ-2408068 IN COMPLEX WITH HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN ESCAPE VARIANT G143S STABILIZED IN THE PREFUSION STATE

PDB-6eak:
CRYSTAL STRUCTURE OF FUSION INHIBITOR JNJ-2408068 IN COMPLEX WITH HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN ESCAPE VARIANT T400A STABILIZED IN THE PREFUSION STATE

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