Chemical Components in the PDB

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XPD : Summary

Code

XPD

One-letter code

X

Molecule name

6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 2.0.7 6-[4-[(2-chloranyl-4-fluoranyl-phenoxy)methyl]piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one

Formula

C21 H20 Cl F N2 O4

Formal charge

0

Molecular weight

418.846 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3)c(cc4F)Cl
SMILES CACTVS 3.385 Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2
Canonical SMILES CACTVS 3.385 Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2

IUPAC InChI

InChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)

IUPAC InChI key

UUUUFICXTVCJQV-UHFFFAOYSA-N
XPD

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

2020-12-23

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned