Chemical Components in the PDB

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2W2 : Summary

Code

2W2

One-letter code

X

Molecule name

N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid

Synonyms

Nopaline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid
OpenEye OEToolkits 1.7.6 (2R)-2-[[(2S)-5-carbamimidamido-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]pentanedioic acid

Formula

C11 H20 N4 O6

Formal charge

0

Molecular weight

304.3 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1

IUPAC InChI key

LMKYZBGVKHTLTN-NKWVEPMBSA-N
2W2

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned