Chemical Components in the PDB

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XMY : Summary

Code

XMY

One-letter code

X

Molecule name

(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
OpenEye OEToolkits 2.0.7 (5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethyloxy)phenyl]piperazin-2-one

Formula

C26 H28 Br F3 N4 O2

Formal charge

0

Molecular weight

565.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2C(=O)N(c1cccc(c1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4
SMILES CACTVS 3.385 CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
SMILES OpenEye OEToolkits 2.0.7 CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F

IUPAC InChI

InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1

IUPAC InChI key

GQAHQWQDBPUSHR-QFIPXVFZSA-N
XMY

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-21

Last modified at

2022-10-21

Status

Released

Obsoleted

Not Assigned