Chemical Components in the PDB

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JWO : Summary

Code

JWO

One-letter code

X

Molecule name

N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 2.0.7 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-methyl-2-oxidanyl-propanamide

Formula

C27 H37 N3 O3

Formal charge

0

Molecular weight

451.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)N(C(=O)C(C)(C)O)C(c1cccnc1)C(=O)NC1CCCCC1
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)C(C)(C)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C(C)(C)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)C(C)(C)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)C(C)(C)O

IUPAC InChI

InChI=1S/C27H37N3O3/c1-26(2,3)20-13-15-22(16-14-20)30(25(32)27(4,5)33)23(19-10-9-17-28-18-19)24(31)29-21-11-7-6-8-12-21/h9-10,13-18,21,23,33H,6-8,11-12H2,1-5H3,(H,29,31)/t23-/m1/s1

IUPAC InChI key

MEDOTIMNIRNAQI-HSZRJFAPSA-N
JWO

wwPDB Information

Atom count

70 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-09

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned