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- ChemComp-CJY: 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: CJY
NameName: 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C22H19NO3 / Number of atoms: 45 / Formula weight: 345.391 / Formal charge: 0
Others

6b4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B4L
History
Create componentSep 27, 2017
Initial releaseOct 4, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O

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InChI

InChI 1.03InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)

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InChIKey

InChI 1.03IQTBMDSOBZUIII-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.63-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6b4l:
Crystal structure of MCL-1 in complex with a BIM competitive inhibitor

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