Chemical Components in the PDB

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VEJ : Summary

Code

VEJ

One-letter code

X

Molecule name

N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits 2.0.7 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(3-methoxypropylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

Formula

C24 H33 N3 O3

Formal charge

0

Molecular weight

411.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2
SMILES CACTVS 3.385 CCC(=O)N([CH](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCCOC
Canonical SMILES CACTVS 3.385 CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCCOC

IUPAC InChI

InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1

IUPAC InChI key

BWBBQIUIWNQPIO-JOCHJYFZSA-N
VEJ

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-05

Last modified at

2020-11-27

Status

Released

Obsoleted

Not Assigned