Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DP9 : Summary

Code

DP9

One-letter code

X

Molecule name

L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-{[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]amino]pyrrolidine-2-carboxamide

Formula

C11 H22 N8 O4

Formal charge

0

Molecular weight

330.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1CC(C(=O)N)NC1)C(N)CCCNC(=[N@H])N[N+]([O-])=O
SMILES CACTVS 3.341 N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N[CH]1CN[CH](C1)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(CNC1C(=O)N)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N
Canonical SMILES CACTVS 3.341 N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N

IUPAC InChI

InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1

IUPAC InChI key

IUFRDGFKAVLPFZ-CSMHCCOUSA-N
DP9

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned