Chemical Components in the PDB

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X4I : Summary

Code

X4I

One-letter code

X

Molecule name

N~2~-(3,5-difluorophenyl)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(3,5-difluorophenyl)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[2-[[3,5-bis(fluoranyl)phenyl]amino]ethanoylamino]-~{N}-oxidanyl-2-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethanamide

Formula

C22 H16 F5 N3 O3

Formal charge

0

Molecular weight

465.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CNc1cc(F)cc(F)c1)C(=O)NO
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)CNc1cc(F)cc(F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CNc3cc(cc(c3)F)F
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)CNc1cc(F)cc(F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CNc3cc(cc(c3)F)F

IUPAC InChI

InChI=1S/C22H16F5N3O3/c23-14-7-15(24)9-16(8-14)28-10-19(31)29-21(22(32)30-33)12-3-1-11(2-4-12)13-5-17(25)20(27)18(26)6-13/h1-9,21,28,33H,10H2,(H,29,31)(H,30,32)/t21-/m1/s1

IUPAC InChI key

LVTVBRDIHXWPMD-OAQYLSRUSA-N
X4I

wwPDB Information

Atom count

49 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-27

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned