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- ChemComp-X3Y: 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: X3Y
NameName: 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

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Chemical information

Composition
Formula: C18H15ClFN5O3S / Number of atoms: 44 / Formula weight: 435.86 / Formal charge: 0
Others

7ksj

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KSJ
History
Create componentNov 24, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4
CACTVS 3.385Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F

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InChI

InChI 1.03InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27)

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InChIKey

InChI 1.03ANCCTLHKRLRSAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits 2.0.74-[4-[(2-chloranyl-6-fluoranyl-phenyl)carbamoylamino]pyrazol-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

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PDB entries

Showing all 1 items

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

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