Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JVX : Summary

Code

JVX

One-letter code

X

Molecule name

N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-~{tert}-butyl-2-[(4-~{tert}-butylphenyl)-(2-chloranylethanoyl)amino]-2-pyridin-3-yl-ethanamide

Formula

C23 H30 Cl N3 O2

Formal charge

0

Molecular weight

415.956 Da

SMILES

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

IUPAC InChI

InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1

IUPAC InChI key

RTMPWBZHQAQVCW-HXUWFJFHSA-N
JVX

wwPDB Information

Atom count

59 (29 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