Chemical Components in the PDB

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9A0 : Summary

Code

9A0

One-letter code

X

Molecule name

2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
OpenEye OEToolkits 2.0.6 2-[4-[2-(4-ethylsulfonylphenyl)ethanoylamino]phenyl]-2-methyl-~{N}-phenyl-propanamide

Formula

C26 H28 N2 O4 S

Formal charge

0

Molecular weight

464.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(=O)Nc2ccc(C(C(=O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC)=O
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3

IUPAC InChI

InChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)

IUPAC InChI key

QECSHZAJHGHAOA-UHFFFAOYSA-N
9A0

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-08

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned