Chemical Components in the PDB

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JM4 : Summary

Code

JM4

One-letter code

X

Molecule name

N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 11.02 N~5~-[(1Z)-3-(propan-2-ylsulfanyl)propanimidoyl]-L-ornithine
OpenEye OEToolkits 1.6.1 (2S)-2-azanyl-5-(3-propan-2-ylsulfanylpropanimidoylamino)pentanoic acid

Formula

C11 H23 N3 O2 S

Formal charge

0

Molecular weight

261.384 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1

IUPAC InChI key

YRGYNHWJLFBYTL-VIFPVBQESA-N
JM4

wwPDB Information

Atom count

40 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned