Chemical Components in the PDB

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PUO : Summary

Code

PUO

One-letter code

X

Molecule name

1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

Formula

C24 H24 Cl F N2 O3

Formal charge

0

Molecular weight

442.91 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#CC
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#CC

IUPAC InChI

InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1

IUPAC InChI key

JBRIYRDJXQTWRH-QGZVFWFLSA-N
PUO

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-04

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned