Chemical Components in the PDB

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ZHM : Summary

Code

ZHM

One-letter code

X

Molecule name

2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
OpenEye OEToolkits 2.0.7 2-[2,5-bis(bromanyl)phenoxy]-6-(5-methyl-3-piperidin-4-yl-1,2,3-triazol-4-yl)pyridine

Formula

C19 H19 Br2 N5 O

Formal charge

0

Molecular weight

493.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCNCC2)c(Br)cc1
SMILES CACTVS 3.385 Cc1nnn(C2CCNCC2)c1c3cccc(Oc4cc(Br)ccc4Br)n3
SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(nn1)C2CCNCC2)c3cccc(n3)Oc4cc(ccc4Br)Br
Canonical SMILES CACTVS 3.385 Cc1nnn(C2CCNCC2)c1c3cccc(Oc4cc(Br)ccc4Br)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(nn1)C2CCNCC2)c3cccc(n3)Oc4cc(ccc4Br)Br

IUPAC InChI

InChI=1S/C19H19Br2N5O/c1-12-19(26(25-24-12)14-7-9-22-10-8-14)16-3-2-4-18(23-16)27-17-11-13(20)5-6-15(17)21/h2-6,11,14,22H,7-10H2,1H3

IUPAC InChI key

ONGSSQIENWXPHP-UHFFFAOYSA-N
ZHM

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-29

Last modified at

2021-07-23

Status

Released

Obsoleted

Not Assigned