Chemical Components in the PDB

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4KM : Summary

Code

4KM

One-letter code

X

Molecule name

tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

Formula

C22 H24 F3 N O4

Formal charge

0

Molecular weight

423.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1
SMILES OpenEye OEToolkits 1.9.2 CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F

IUPAC InChI

InChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3

IUPAC InChI key

YZWZMPWHXSZLBQ-UHFFFAOYSA-N
4KM

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-18

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned