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- ChemComp-X3V: 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxeta... -

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Basic information

EntryDatabase: PDB chemical components / ID: X3V
NameName: 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

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Chemical information

Composition
Formula: C18H16ClN5O3S / Number of atoms: 44 / Formula weight: 417.869 / Formal charge: 0
Others

7ksk

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KSK
History
Create componentNov 24, 2020
Initial releaseMar 3, 2021
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

ACDLabs 12.01c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(cccc3)Cl)=O)c4
CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl

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InChI

InChI 1.03InChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26)

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InChIKey

InChI 1.03FPVKFPPNOMNINZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits 2.0.74-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7ksk:
Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors

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