Chemical Components in the PDB

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XO7 : Summary

Code

XO7

One-letter code

X

Molecule name

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

Formula

C25 H26 Br F3 N4 O2

Formal charge

0

Molecular weight

551.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1OC(F)(F)F)N2CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3
SMILES CACTVS 3.385 CCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
SMILES OpenEye OEToolkits 2.0.7 CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F

IUPAC InChI

InChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1

IUPAC InChI key

MMOUEYPUGKAJHU-NRFANRHFSA-N
XO7

wwPDB Information

Atom count

61 (35 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