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- ChemComp-2W2: N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2W2
NameName: N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid
Synonyms: Nopaline

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Chemical information

Composition
Formula: C11H20N4O6 / Number of atoms: 41 / Formula weight: 304.3 / Formal charge: 0
Others

4pox
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2W2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4POX
History
Create componentFeb 28, 2014
Modify synonymsMar 4, 2014
Initial releaseOct 22, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03LMKYZBGVKHTLTN-NKWVEPMBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(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

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PDB entries

Showing all 1 items

PDB-5ovz:
High resolution structure of the PBP NocT in complex with nopaline

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