Chemical Components in the PDB

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54U : Summary

Code

54U

One-letter code

X

Molecule name

1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
OpenEye OEToolkits 1.9.2 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone

Formula

C12 H16 N2 O2

Formal charge

0

Molecular weight

220.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(N1CCN(C(C)=O)CC1)ccc(c2)O
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.9.2 CC(=O)N1CCN(CC1)c2ccc(cc2)O
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)N1CCN(CC1)c2ccc(cc2)O

IUPAC InChI

InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3

IUPAC InChI key

AGVNLFCRZULMKK-UHFFFAOYSA-N
54U

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-24

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned