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- ChemComp-86E: 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 86E
NameName: 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C16H11Cl2FN4O2 / Number of atoms: 36 / Formula weight: 381.189 / Formal charge: 0
Others

7pus

Type: non-polymer / PDB classification: HETAIN / Three letter code: 86E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PUS
History
Create componentOct 4, 2021
Initial releaseMay 11, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385Cn1cc(NC(=O)c2[nH]cc(c2)C(=O)c3c(Cl)ccc(Cl)c3F)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)NC(=O)c2cc(c[nH]2)C(=O)c3c(ccc(c3F)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(NC(=O)c2[nH]cc(c2)C(=O)c3c(Cl)ccc(Cl)c3F)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)NC(=O)c2cc(c[nH]2)C(=O)c3c(ccc(c3F)Cl)Cl

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InChI

InChI 1.06InChI=1S/C16H11Cl2FN4O2/c1-23-7-9(6-21-23)22-16(25)12-4-8(5-20-12)15(24)13-10(17)2-3-11(18)14(13)19/h2-7,20H,1H3,(H,22,25)

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InChIKey

InChI 1.06LIEUQFMVFKJKHX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pus:
ERK5 in complex with Pyrrole Carboxamide scaffold

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