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- ChemComp-F5R: 4-bromanylbenzenecarboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F5R
NameName: 4-bromanylbenzenecarboximidamide / Synonyms: 4-Bromobenzamidine

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Chemical information

Composition
Formula: C7H7BrN2 / Number of atoms: 17 / Formula weight: 199.048 / Formal charge: 0
Others

7brv

Type: non-polymer / PDB classification: HETAIN / Three letter code: F5R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BRV
History
Create componentApr 1, 2020
Initial releaseAug 26, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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

CACTVS 3.385NC(=N)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)Br

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)Br)/N

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InChI

InChI 1.03InChI=1S/C7H7BrN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)

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InChIKey

InChI 1.03JODFDXUBCBQKNC-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7brv:
Bovine Pancreatic Trypsin with 4-Bromobenzamidine (Room Temperature)

PDB-7bs3:
Bovine Pancreatic Trypsin with 4-Bromo-benzamidine (Cryo)

PDB-7wb6:
Crystal structure of Bovine Pancreatic Trypsin in complex with 4-Bromobenzamidine at Room Temperature

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