Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UMK : Summary

Code

UMK

One-letter code

X

Molecule name

4-(4-BROMOPHENYL)PIPERIDIN-4-OL

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-bromophenyl)piperidin-4-ol
OpenEye OEToolkits 1.7.6 4-(4-bromophenyl)piperidin-4-ol

Formula

C11 H14 Br N O

Formal charge

0

Molecular weight

256.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C2(O)CCNCC2
SMILES CACTVS 3.385 OC1(CCNCC1)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2(CCNCC2)O)Br
Canonical SMILES CACTVS 3.385 OC1(CCNCC1)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2(CCNCC2)O)Br

IUPAC InChI

InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

IUPAC InChI key

QNLXJYQUWCNYBH-UHFFFAOYSA-N
UMK

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-02

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned