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- ChemComp-64N: 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 64N
NameName: 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide

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Chemical information

Composition
Formula: C22H18Cl2N2O4 / Number of atoms: 48 / Formula weight: 445.295 / Formal charge: 0
Others

5hka

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 64N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HKA
History
Create componentJan 25, 2016
Initial releaseMay 18, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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

ACDLabs 12.01c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O
CACTVS 3.385CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1
OpenEye OEToolkits 2.0.4CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=O)N)O)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1
OpenEye OEToolkits 2.0.4CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=O)N)O)Cl

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InChI

InChI 1.03InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)

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InChIKey

InChI 1.03PKFMISFXTVJIPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
OpenEye OEToolkits 2.0.44-[5-[2,6-bis(chloranyl)-4-(propanoylamino)phenoxy]-2-oxidanyl-phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-5hka:
Crystal structure of the CFTR inhibitory factor Cif bound to an amide inhibitor

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