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- ChemComp-EW2: 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: EW2
NameName: 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole

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Chemical information

Composition
Formula: C21H16ClN5 / Number of atoms: 43 / Formula weight: 373.838 / Formal charge: 0
Others

6geo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EW2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GEO
History
Create componentApr 27, 2018
Initial releaseAug 7, 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 3.385Clc1[nH]c2ccccc2c1c3nn(cc3Cn4ccnc4)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2cc(c(n2)c3c4ccccc4[nH]c3Cl)Cn5ccnc5

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SMILES CANONICAL

CACTVS 3.385Clc1[nH]c2ccccc2c1c3nn(cc3Cn4ccnc4)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2cc(c(n2)c3c4ccccc4[nH]c3Cl)Cn5ccnc5

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InChI

InChI 1.03InChI=1S/C21H16ClN5/c22-21-19(17-8-4-5-9-18(17)24-21)20-15(12-26-11-10-23-14-26)13-27(25-20)16-6-2-1-3-7-16/h1-11,13-14,24H,12H2

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InChIKey

InChI 1.03RNSBGQRYBQOSEQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6geo:
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 10j

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