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- ChemComp-53X: 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 53X
NameName: 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

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Chemical information

Composition
Formula: C15H15N3O2 / Number of atoms: 35 / Formula weight: 269.299 / Formal charge: 0
Others

5cjl
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CJL
History
Create componentJul 22, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC
CACTVS 3.385CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13
OpenEye OEToolkits 1.9.2CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13
OpenEye OEToolkits 1.9.2CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20)

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InChIKey

InChI 1.03WCVZTBNDQWTCGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
OpenEye OEToolkits 1.9.25-(1-ethylindol-3-yl)-2-methyl-pyrazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6b4d:
Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative.

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