Chemical Components in the PDB

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VEY : Summary

Code

VEY

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H29 N3 O2

Formal charge

0

Molecular weight

367.485 Da

SMILES

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

IUPAC InChI

InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1

IUPAC InChI key

YWMXVWPDEYVMJP-HXUWFJFHSA-N
VEY

wwPDB Information

Atom count

56 (27 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