Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RWP : Summary

Code

RWP

One-letter code

X

Molecule name

methyl 4-[(trifluoroacetyl)amino]benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-[(trifluoroacetyl)amino]benzoate
OpenEye OEToolkits 2.0.6 methyl 4-[2,2,2-tris(fluoranyl)ethanoylamino]benzoate

Formula

C10 H8 F3 N O3

Formal charge

0

Molecular weight

247.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1NC(=O)C(F)(F)F)C(=O)OC
SMILES CACTVS 3.385 COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

IUPAC InChI key

MDDVOSSRTNAXHJ-UHFFFAOYSA-N
RWP

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-28

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned