Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4CX : Summary

Code

4CX

One-letter code

X

Molecule name

N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits 1.9.2 N-[4-[3-cyano-4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)ethanamide

Formula

C28 H27 F3 N2 O3 S

Formal charge

0

Molecular weight

528.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1
SMILES OpenEye OEToolkits 1.9.2 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C

IUPAC InChI

InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)

IUPAC InChI key

IDDOTRDVQFMFJR-UHFFFAOYSA-N
4CX

wwPDB Information

Atom count

64 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-02

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned