Chemical Components in the PDB

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X4O : Summary

Code

X4O

One-letter code

X

Molecule name

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-(4-bromophenyl)-2-[2-[(4-fluorophenyl)amino]ethanoylamino]-~{N}-oxidanyl-ethanamide

Formula

C16 H15 Br F N3 O3

Formal charge

0

Molecular weight

396.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1)C(=O)NO
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)CNc1ccc(F)cc1)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(C(=O)NO)NC(=O)CNc2ccc(cc2)F)Br
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)CNc1ccc(F)cc1)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H](C(=O)NO)NC(=O)CNc2ccc(cc2)F)Br

IUPAC InChI

InChI=1S/C16H15BrFN3O3/c17-11-3-1-10(2-4-11)15(16(23)21-24)20-14(22)9-19-13-7-5-12(18)6-8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1

IUPAC InChI key

VZOVWNGCSCSUGQ-OAHLLOKOSA-N
X4O

wwPDB Information

Atom count

39 (24 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