Chemical Components in the PDB

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WEU : Summary

Code

WEU

One-letter code

X

Molecule name

2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 N'-acetyl-2-[(4-chlorophenyl)(methyl)amino]acetohydrazide (non-preferred name)
OpenEye OEToolkits 2.0.7 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide

Formula

C11 H14 Cl N3 O2

Formal charge

0

Molecular weight

255.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1
SMILES CACTVS 3.385 CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NNC(=O)CN(C)c1ccc(cc1)Cl
Canonical SMILES CACTVS 3.385 CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NNC(=O)CN(C)c1ccc(cc1)Cl

IUPAC InChI

InChI=1S/C11H14ClN3O2/c1-8(16)13-14-11(17)7-15(2)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)

IUPAC InChI key

HVHGXWXMENEHFG-UHFFFAOYSA-N
WEU

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-06

Last modified at

2023-09-15

Status

Released

Obsoleted

Not Assigned