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- ChemComp-H41: N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: H41
NameName: N-[1-(N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

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Chemical information

Composition
Formula: C22H20Cl2F2N6O3 / Number of atoms: 55 / Formula weight: 525.335 / Formal charge: 0
Others

5arg

Type: non-polymer / PDB classification: HETAIN / Three letter code: H41 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ARG
History
Create componentSep 24, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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

CACTVS 3.385CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
OpenEye OEToolkits 1.7.6CCN(C1CN(N=C1c2ccc(c(c2)Cl)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO

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SMILES CANONICAL

CACTVS 3.385CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
OpenEye OEToolkits 1.7.6CCN([C@H]1CN(N=C1c2ccc(c(c2)Cl)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO

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InChI

InChI 1.03InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1

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InChIKey

InChI 1.03OTTJIRVZJJGFTK-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5arg:
SMYD2 in complex with SGC probe BAY-598

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