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- ChemComp-KX5: 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: KX5
NameName: 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid

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Chemical information

Composition
Formula: C21H19Cl2N3O3 / Number of atoms: 48 / Formula weight: 432.3 / Formal charge: 0
Others

6s69

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S69
History
Create componentJul 2, 2019
Initial releaseJul 22, 2020
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 3.385OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)

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InChIKey

InChI 1.03WJCVJAAKDIWERJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s69:
Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor

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