Chemical Components in the PDB

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AAA : Summary

Code

AAA

One-letter code

X

Molecule name

(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)ethanamide
OpenEye OEToolkits 1.5.0 (2S)-2-(2,6-dibromophenyl)-2-[(2-ethanoyl-5-methyl-phenyl)amino]ethanamide

Formula

C17 H16 Br2 N2 O2

Formal charge

0

Molecular weight

440.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cccc(Br)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
SMILES CACTVS 3.341 CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Br)cccc2Br
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)NC(c2c(cccc2Br)Br)C(=O)N)C(=O)C
Canonical SMILES CACTVS 3.341 CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Br)cccc2Br
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)N[C@@H](c2c(cccc2Br)Br)C(=O)N)C(=O)C

IUPAC InChI

InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

IUPAC InChI key

FELUFXCUIYHAPB-INIZCTEOSA-N
AAA

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned