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- ChemComp-64O: N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 64O
NameName: N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide

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Chemical information

Composition
Formula: C22H19Cl2N3O4 / Number of atoms: 50 / Formula weight: 460.31 / Formal charge: 0
Others

5hk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 64O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HK9
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 12.01O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl)Cl)ccc2O)cc3
CACTVS 3.385CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1
OpenEye OEToolkits 2.0.4CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)NC(=O)N)O)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)

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InChIKey

InChI 1.03ULXKYEOCXYPCJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide
OpenEye OEToolkits 2.0.4~{N}-[4-[3-[4-(aminocarbonylamino)phenyl]-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-5hk9:
Crystal structure of the CFTR inhibitory factor Cif bound to a urea inhibitor

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