Chemical Components in the PDB

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BRX : Summary

Code

BRX

One-letter code

X

Molecule name

BROMAMPHENICOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2-dibromo-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
OpenEye OEToolkits 1.5.0 2,2-dibromo-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]ethanamide

Formula

C11 H12 Br2 N2 O5

Formal charge

0

Molecular weight

412.031 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC(Br)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO
SMILES CACTVS 3.341 OC[CH](NC(=O)C(Br)Br)[CH](O)c1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(CO)NC(=O)C(Br)Br)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC[C@@H](NC(=O)C(Br)Br)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Br)Br)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C11H12Br2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

IUPAC InChI key

UWOHGNMWBGIRAQ-RKDXNWHRSA-N
BRX

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned