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- ChemComp-BFB: N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: BFB
NameName: N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide
Synonyms: (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITHINE AMIDE

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Chemical information

Composition
Formula: C14H20N4O2 / Number of atoms: 40 / Formula weight: 276.334 / Formal charge: 0
Others

2dw5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFB / Model coordinates PDB-ID: 2DW5
History
Create componentAug 9, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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(NC(C(=O)N)CCCNC(=[N@H])C)c1ccccc1
CACTVS 3.341CC(=N)NCCC[CH](NC(=O)c1ccccc1)C(N)=O
OpenEye OEToolkits 1.5.0[H]N=C(C)NCCCC(C(=O)N)NC(=O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.341CC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1

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InChI

InChI 1.03InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1

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InChIKey

InChI 1.03LWFFSSMDFWZNNW-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S)-1-carbamoyl-4-[(1Z)-ethanimidoylamino]butyl}benzamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-amino-5-(ethanimidoylamino)-1-oxo-pentan-2-yl]benzamide

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PDB entries

Showing all 3 items

PDB-2dw5:
Crystal structure of human peptidylarginine deiminase 4 in complex with N-alpha-benzoyl-N5-(2-fluoro-1-iminoethyl)-L-ornithine amide

PDB-6i0x:
Porphyromonas gingivalis peptidylarginine deminase (PPAD) mutant G231N/E232T/N235D in complex with Cl-amidine.

PDB-7d56:
Structure of the peptidylarginine deiminase type III (PAD3) in complex with Cl-amidine

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