Chemical Components in the PDB

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XOA : Summary

Code

XOA

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H28 Br Cl N4 O

Formal charge

0

Molecular weight

515.873 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4cc(N1C(CN(C(CCCC)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl
SMILES CACTVS 3.385 CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 2.0.7 CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl
Canonical SMILES CACTVS 3.385 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl

IUPAC InChI

InChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1

IUPAC InChI key

DJAYAIKODCJWBJ-QHCPKHFHSA-N
XOA

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-22

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned