Chemical Components in the PDB

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BRR : Summary

Code

BRR

One-letter code

X

Molecule name

(2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-{[formyl(hydroxy)amino]methyl}hexanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[(hydroxy-methanoyl-amino)methyl]hexanoic acid

Formula

C8 H15 N O4

Formal charge

0

Molecular weight

189.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(CCCC)CN(O)C=O
SMILES CACTVS 3.341 CCCC[CH](CN(O)C=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCC(CN(C=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CCCC[C@H](CN(O)C=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@H](CN(C=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

IUPAC InChI key

NOSUUIPGNMAALM-SSDOTTSWSA-N
BRR

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned