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- ChemComp-9JU: N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9JU
NameName: N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C26H35N3O2 / Number of atoms: 66 / Formula weight: 421.575 / Formal charge: 0
Others

5zty

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9JU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZTY
History
Create componentMay 16, 2018
Initial releaseJan 30, 2019
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 3.385Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1c(n(nc1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1c(n(nc1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)c5ccccc5

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InChI

InChI 1.03InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)/t19-,20+,21-,26-

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InChIKey

InChI 1.03FMJXYCCDMAGPLE-AFJPGINASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5zty:
Crystal structure of human G protein coupled receptor

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