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- ChemComp-I9H: N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: I9H
NameName: N-[3-(4-chlorophenyl)-1-{N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl}-4,5-dihydro-1H- pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

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Chemical information

Composition
Formula: C22H21ClF2N6O3 / Number of atoms: 55 / Formula weight: 490.89 / Formal charge: 0
Others

5arf

Type: non-polymer / PDB classification: HETAIN / Three letter code: I9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ARF
History
Create componentSep 24, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / 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)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
OpenEye OEToolkits 1.7.6CCN(C1CN(N=C1c2ccc(cc2)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)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
OpenEye OEToolkits 1.7.6CCN([C@H]1CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO

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InChI

InChI 1.03InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1

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InChIKey

InChI 1.03GZPIECMFJJLDAB-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-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5arf:
SMYD2 in complex with small molecule inhibitor compound-2

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