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- ChemComp-LB6: N-[(6-bromo-1H-indol-1-yl)acetyl]glycine -

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Basic information

EntryDatabase: PDB chemical components / ID: LB6
NameName: N-[(6-bromo-1H-indol-1-yl)acetyl]glycine

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Chemical information

Composition
Formula: C12H11BrN2O3 / Number of atoms: 29 / Formula weight: 311.131 / Formal charge: 0
Others

7md6

Type: non-polymer / PDB classification: HETAIN / Three letter code: LB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MD6
History
Create componentApr 5, 2021
Initial releaseJun 23, 2021
External linksUniChem / ChemSpider / 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)CNC(=O)Cn1ccc2ccc(Br)cc21
CACTVS 3.385OC(=O)CNC(=O)Cn1ccc2ccc(Br)cc12
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccn2CC(=O)NCC(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)CNC(=O)Cn1ccc2ccc(Br)cc12
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccn2CC(=O)NCC(=O)O)Br

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InChI

InChI 1.03InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)

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InChIKey

InChI 1.03CWLHYPMSORHOPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(6-bromo-1H-indol-1-yl)acetyl]glycine
OpenEye OEToolkits 2.0.72-[2-(6-bromanylindol-1-yl)ethanoylamino]ethanoic acid

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PDB entries

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