Chemical Components in the PDB

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0MS : Summary

Code

0MS

One-letter code

X

Molecule name

[4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

Formula

C21 H20 Br Cl N4 O2

Formal charge

0

Molecular weight

475.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br
Canonical SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br

IUPAC InChI

InChI=1S/C21H20BrClN4O2/c1-13-11-15(22)12-24-20(13)26-7-9-27(10-8-26)21(28)18-14(2)29-25-19(18)16-5-3-4-6-17(16)23/h3-6,11-12H,7-10H2,1-2H3

IUPAC InChI key

FJRSKYVUWHZUJT-UHFFFAOYSA-N
0MS

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-05

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned