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- ChemComp-BAG: N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYV... -

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Basic information

EntryDatabase: PDB chemical components / ID: BAG
NameName: N-[(E)-2-amino-1-(3-{[amino(imino)methyl]amino}propyl)-2-hydroxyvinyl]benzamide
Synonyms: BENZOYL-L-ARGININE AMIDE

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Chemical information

Composition
Formula: C13H19N5O2 / Number of atoms: 39 / Formula weight: 277.322 / Formal charge: 0
Others

1wda

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAG / Model coordinates PDB-ID: 1WDA
History
Create componentMay 13, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(N/C(=C(/O)N)CCCNC(=[N@H])N)c1ccccc1
CACTVS 3.341NC(O)=C(CCCNC(N)=N)NC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N

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SMILES CANONICAL

CACTVS 3.341N\C(O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N

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InChI

InChI 1.03InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8,14H2,(H,18,20)(H4,15,16,17)

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InChIKey

InChI 1.03YRINIXCRGISJPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1E)-1-[amino(hydroxy)methylidene]-4-carbamimidamidobutyl}benzamide
OpenEye OEToolkits 1.5.0N-(1-amino-5-carbamimidamido-1-hydroxy-pent-1-en-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-1wda:
Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with benzoyl-L-arginine amide

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