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JM8 : Summary

Code

JM8

One-letter code

X

Molecule name

N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 11.02 N~5~-[(1E)-3-(ethylsulfanyl)propanimidoyl]-L-ornithine
OpenEye OEToolkits 1.6.1 (2S)-2-azanyl-5-(3-ethylsulfanylpropanimidoylamino)pentanoic acid

Formula

C10 H21 N3 O2 S

Formal charge

0

Molecular weight

247.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C(N)CCCNC(=[N@H])CCSCC
SMILES CACTVS 3.352 CCSCCC(=N)NCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCSCCC(=N)NCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.352 CCSCCC(=N)NCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H21N3O2S/c1-2-16-7-5-9(12)13-6-3-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1

IUPAC InChI key

HAZXKSBWYNTCGM-QMMMGPOBSA-N
JM8

wwPDB Information

Atom count

37 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned