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- ChemComp-KNT: pranlukast -

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Basic information

EntryDatabase: PDB chemical components / ID: KNT
NameName: pranlukast
Commentantagonist*YM

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Chemical information

Composition
Formula: C27H23N5O4 / Number of atoms: 59 / Formula weight: 481.503 / Formal charge: 0
Others

6rz4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KNT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RZ4
History
Create componentJun 12, 2019
Initial releaseOct 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 3.385O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(=CC4=O)c5[nH]nnn5

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(=CC4=O)c5[nH]nnn5

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InChI

InChI 1.03InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)

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InChIKey

InChI 1.03NBQKINXMPLXUET-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rz4:
Crystal structure of cysteinyl leukotriene receptor 1 in complex with pranlukast

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