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- ChemComp-G9U: (6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9U
NameName: (6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

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Chemical information

Composition
Formula: C20H18BrNO / Number of atoms: 41 / Formula weight: 368.267 / Formal charge: 0
Others

7cpd

Type: non-polymer / PDB classification: HETAIN / Three letter code: G9U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CPD
History
Create componentAug 10, 2020
Initial releaseAug 11, 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

CACTVS 3.385Brc1ccc2c(C[CH]3CCCc4ccccc4C3=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4)Br

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SMILES CANONICAL

CACTVS 3.385Brc1ccc2c(C[C@H]3CCCc4ccccc4C3=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4c3ccc(c4)Br

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InChI

InChI 1.03InChI=1S/C20H18BrNO/c21-16-8-9-17-15(12-22-19(17)11-16)10-14-6-3-5-13-4-1-2-7-18(13)20(14)23/h1-2,4,7-9,11-12,14,22H,3,5-6,10H2/t14-/m1/s1

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InChIKey

InChI 1.03UKUKRDMWVWUMNY-CQSZACIVSA-N

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PDB entries

Showing all 1 items

PDB-7cpd:
Crystal structure of T2R-TTL-(+)-6-Br-JP18 complex

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