Chemical Components in the PDB

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WJV : Summary

Code

WJV

One-letter code

X

Molecule name

N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
OpenEye OEToolkits 2.0.7 1-[2-(3,3-dimethylbutoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea

Formula

C20 H26 N4 O2 S

Formal charge

0

Molecular weight

386.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
SMILES CACTVS 3.385 Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2
Canonical SMILES CACTVS 3.385 Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2

IUPAC InChI

InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)

IUPAC InChI key

LLAXZOBGRHVCCF-UHFFFAOYSA-N
WJV

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned