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- ChemComp-EP8: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: EP8
NameName: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C21H19N3O3 / Number of atoms: 46 / Formula weight: 361.394 / Formal charge: 0
Others

6g7u
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EP8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G7U
History
Create componentApr 6, 2018
Initial releaseApr 24, 2019
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 3.385OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4

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InChI

InChI 1.03InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)

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InChIKey

InChI 1.03KHUCHDHRSOJGSA-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6qmh:
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-3-yl)propanoic acid at 1.6A resolution.

PDB-7yy2:
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20

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