Chemical Components in the PDB

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0G5 : Summary

Code

0G5

One-letter code

X

Molecule name

N~5~-(3-iodobenzoyl)-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-(3-iodobenzoyl)-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[(3-iodanylphenyl)carbonylamino]pentanoic acid

Formula

C12 H15 I N2 O3

Formal charge

0

Molecular weight

362.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(I)ccc1)NCCCC(C(=O)O)N
SMILES CACTVS 3.370 N[CH](CCCNC(=O)c1cccc(I)c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)I)C(=O)NCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(=O)c1cccc(I)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)I)C(=O)NCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H15IN2O3/c13-9-4-1-3-8(7-9)11(16)15-6-2-5-10(14)12(17)18/h1,3-4,7,10H,2,5-6,14H2,(H,15,16)(H,17,18)/t10-/m0/s1

IUPAC InChI key

ZXXSCSOQVZWLAM-JTQLQIEISA-N

Is part of

A89 , 75A
0G5

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-10

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned