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- ChemComp-66P: 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 66P
NameName: 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one
Synonyms: 4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one

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Chemical information

Composition
Formula: C18H21N5O / Number of atoms: 45 / Formula weight: 323.392 / Formal charge: 0
Others

5hx8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HX8
History
Create componentFeb 4, 2016
Initial releaseMar 16, 2016
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

ACDLabs 12.01C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N
CACTVS 3.385N[CH]1CC[CH](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)C3=C(C=CNC3=O)NC4CCC(CC4)N

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CC[C@H](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)C3=C(C=CNC3=O)NC4CCC(CC4)N

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InChI

InChI 1.03InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+

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InChIKey

InChI 1.03JLWGOAGEDWMEBT-TXEJJXNPSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
OpenEye OEToolkits 2.0.44-[(4-azanylcyclohexyl)amino]-3-(1~{H}-benzimidazol-2-yl)-1~{H}-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-5hx8:
Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one

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