Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WRC : Summary

Code

WRC

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
OpenEye OEToolkits 2.0.7 3,3-dimethyl-~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]butanamide

Formula

C20 H21 F3 N2 O3

Formal charge

0

Molecular weight

394.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CC(C)(C)C)C(=O)NO
SMILES CACTVS 3.385 CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)CC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)CC(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO

IUPAC InChI

InChI=1S/C20H21F3N2O3/c1-20(2,3)10-16(26)24-18(19(27)25-28)12-6-4-11(5-7-12)13-8-14(21)17(23)15(22)9-13/h4-9,18,28H,10H2,1-3H3,(H,24,26)(H,25,27)/t18-/m1/s1

IUPAC InChI key

NRAVUPOEFDEIOQ-GOSISDBHSA-N
WRC

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-17

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned