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- ChemComp-D68: 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: D68
NameName: 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione

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Chemical information

Composition
Formula: C30H34F4N4O6 / Number of atoms: 78 / Formula weight: 622.608 / Formal charge: 0
Others

6fe3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FE3
History
Create componentDec 29, 2017
Modify nameJan 12, 2018
Initial releaseApr 10, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC(F)F)OC(F)F)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC(F)F)OC(F)F)C

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InChI

InChI 1.03InChI=1S/C30H34F4N4O6/c1-30(2)14-23(39)37(24(40)15-30)16-25(41)36-11-9-18(10-12-36)38-27(42)20-6-4-3-5-19(20)26(35-38)17-7-8-21(43-28(31)32)22(13-17)44-29(33)34/h3-4,7-8,13,18-20,28-29H,5-6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1

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InChIKey

InChI 1.03WVAQTVIALKSAMT-VQTJNVASSA-N

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PDB entries

Showing all 2 items

PDB-6fe3:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439

PDB-6fet:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1439

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