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- ChemComp-IHM: N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IHM
NameName: N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide

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Chemical information

Composition
Formula: C29H28F2N4O4 / Number of atoms: 67 / Formula weight: 534.554 / Formal charge: 0
Others

3v9b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IHM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V9B
History
Create componentDec 28, 2011
External linksUniChem / ChemSpider / 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 12.01FC(F)Oc2ccc(cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4)Cc5cc[n+]([O-])cc5
CACTVS 3.370CC(=O)Nc1cccc(c1)c2ccn(n2)[CH](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2ccn(n2)C(Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F

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SMILES CANONICAL

CACTVS 3.370CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F

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InChI

InChI 1.03InChI=1S/C29H28F2N4O4/c1-19(36)32-24-4-2-3-22(16-24)25-11-14-35(33-25)26(15-20-9-12-34(37)13-10-20)23-7-8-27(39-29(30)31)28(17-23)38-18-21-5-6-21/h2-4,7-14,16-17,21,26,29H,5-6,15,18H2,1H3,(H,32,36)/t26-/m0/s1

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InChIKey

InChI 1.03QEFVLMGONWRDJH-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide
OpenEye OEToolkits 1.7.6N-[3-[1-[(1S)-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-2-(1-oxidanidylpyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-3v9b:
Crystal structure of the catalytic domain of PDE4D2 with (S)-N-(3-{1-[1-(3-Cyclopropylmethoxy-4-difluoromethoxyphenyl)-2-(1-oxypyridin-4-yl)-ethyl]-1H-pyrazl-3-yl}phenyl)acetamide

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