Chemical Components in the PDB

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4HX : Summary

Code

4HX

One-letter code

X

Molecule name

(4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE

Synonyms

4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-{hydroxy[N~5~-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S,4R)-4-[[(2S)-2-amino-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]-hydroxy-amino]pyrrolidine-2-carboxamide

Formula

C11 H22 N8 O5

Formal charge

0

Molecular weight

346.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C1NCC(N(O)C(=O)C(N)CCCNC(=[N@H])N[N+]([O-])=O)C1
SMILES CACTVS 3.341 N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[CH]1CN[CH](C1)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(NCCCC(C(=O)N(C1CC(NC1)C(=O)N)O)N)N[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[C@H]1CN[C@@H](C1)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/NCCC[C@@H](C(=O)N([C@@H]1C[C@H](NC1)C(=O)N)O)N)\N[N+](=O)[O-]

IUPAC InChI

InChI=1S/C11H22N8O5/c12-7(2-1-3-15-11(14)17-19(23)24)10(21)18(22)6-4-8(9(13)20)16-5-6/h6-8,16,22H,1-5,12H2,(H2,13,20)(H3,14,15,17)/t6-,7+,8+/m1/s1

IUPAC InChI key

CTHMJCQUZVLLJU-CSMHCCOUSA-N
4HX

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned