Chemical Components in the PDB

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BRH : Summary

Code

BRH

One-letter code

X

Molecule name

(S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID

Synonyms

BR-HIBO

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-bromo-3-hydroxyisoxazol-5-yl)alanine
OpenEye OEToolkits 1.5.0 2-amino-3-(4-bromo-3-hydroxy-1,2-oxazol-5-yl)propanoic acid

Formula

C6 H7 Br N2 O4

Formal charge

0

Molecular weight

251.035 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c(onc1O)CC(C(=O)O)N
SMILES CACTVS 3.341 NC(Cc1onc(O)c1Br)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(c1c(c(no1)O)Br)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 NC(Cc1onc(O)c1Br)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(c1c(c(no1)O)Br)C(C(=O)O)N

IUPAC InChI

InChI=1S/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)

IUPAC InChI key

JRTOQOAGTSUNHA-UHFFFAOYSA-N
BRH

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned