Chemical Components in the PDB

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X68 : Summary

Code

X68

One-letter code

X

Molecule name

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-(4-bromophenyl)-2-[2-[(3-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)CNc1cccc(F)c1)C(=O)NO
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)NCC(=O)NC(c2ccc(cc2)Br)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)NCC(=O)N[C@H](c2ccc(cc2)Br)C(=O)NO

IUPAC InChI

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

IUPAC InChI key

CJYHJSOVGCDGDR-OAHLLOKOSA-N
X68

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

2022-10-31

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned