Chemical Components in the PDB

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OLD : Summary

Code

OLD

One-letter code

H

Molecule name

3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[3-[2-(4-bromophenyl)-2-oxo-ethyl]imidazol-4-yl]propanoic acid

Formula

C14 H14 Br N3 O3

Formal charge

0

Molecular weight

352.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)Cn2cncc2CC(C(=O)O)N)Br
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)Cn2cncc2C[C@@H](C(=O)O)N)Br

IUPAC InChI

InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1

IUPAC InChI key

QGUBYQXILROAQX-LBPRGKRZSA-N
OLD

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

HIS

Defined at

2009-06-26

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned