Chemical Components in the PDB

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4JK : Summary

Code

4JK

One-letter code

X

Molecule name

(S)-2-AMINO-5-(2-HYDROXYACETIMIDAMIDO)PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-[(1E)-2-hydroxyethanimidoyl]-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-(2-oxidanylethanimidoylamino)pentanoic acid

Formula

C7 H15 N3 O3

Formal charge

0

Molecular weight

189.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCCNC(=[N@H])CO
SMILES CACTVS 3.385 N[CH](CCCNC(=N)CO)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(C(=O)O)N)CNC(=N)CO
Canonical SMILES CACTVS 3.385 N[C@@H](CCCNC(=N)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\CO)/NCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H15N3O3/c8-5(7(12)13)2-1-3-10-6(9)4-11/h5,11H,1-4,8H2,(H2,9,10)(H,12,13)/t5-/m0/s1

IUPAC InChI key

TXBVSXZGQDGYCU-YFKPBYRVSA-N
4JK

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

2015-02-02

Last modified at

2015-04-24

Status

Released

Obsoleted

Not Assigned