Chemical Components in the PDB

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WE1 : Summary

Code

WE1

One-letter code

X

Molecule name

4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
OpenEye OEToolkits 2.0.7 4-[[(2~{R})-2-methyl-2-morpholin-4-yl-butyl]carbamoylamino]-~{N}-(1,3-thiazol-2-yl)benzamide

Formula

C20 H27 N5 O3 S

Formal charge

0

Molecular weight

417.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(NC(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)scc3
SMILES CACTVS 3.385 CC[C](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
SMILES OpenEye OEToolkits 2.0.7 CCC(C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2)N3CCOCC3
Canonical SMILES CACTVS 3.385 CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2)N3CCOCC3

IUPAC InChI

InChI=1S/C20H27N5O3S/c1-3-20(2,25-9-11-28-12-10-25)14-22-18(27)23-16-6-4-15(5-7-16)17(26)24-19-21-8-13-29-19/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24,26)(H2,22,23,27)/t20-/m1/s1

IUPAC InChI key

DBKPEQXYKJIJBQ-HXUWFJFHSA-N
WE1

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-19

Last modified at

2021-04-30

Status

Released

Obsoleted

Not Assigned