Chemical Components in the PDB

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BE1 : Summary

Code

BE1

One-letter code

X

Molecule name

N-BROMOACETYL-AMINOETHYL PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[acetyl(bromo)amino]ethyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 2-(bromo-ethanoyl-amino)ethyl dihydrogen phosphate

Formula

C4 H9 Br N O5 P

Formal charge

0

Molecular weight

261.996 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OCCN(Br)C(=O)C)O
SMILES CACTVS 3.341 CC(=O)N(Br)CCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(CCOP(=O)(O)O)Br
Canonical SMILES CACTVS 3.341 CC(=O)N(Br)CCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(CCOP(=O)(O)O)Br

IUPAC InChI

InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

IUPAC InChI key

DPNUMPJWOVYEOX-UHFFFAOYSA-N
BE1

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned