Chemical Components in the PDB

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9JU : Summary

Code

9JU

One-letter code

X

Molecule name

N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide

Systematic names

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

Formula

C26 H35 N3 O2

Formal charge

0

Molecular weight

421.575 Da

SMILES

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

IUPAC InChI

InChI=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-

IUPAC InChI key

FMJXYCCDMAGPLE-AFJPGINASA-N
9JU

wwPDB Information

Atom count

66 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-16

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned