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- ChemComp-D5T: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: D5T
NameName: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi
Synonyms: NPD-226

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Chemical information

Composition
Formula: C30H38N4O6 / Number of atoms: 78 / Formula weight: 550.646 / Formal charge: 0
Others

6fdi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D5T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FDI
History
Create componentDec 25, 2017
Initial releaseApr 10, 2019
Modify synonymsJun 5, 2020
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 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC[C@H]25
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)OC)C

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InChI

InChI 1.03InChI=1S/C30H38N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h5-6,9-10,15,20-22H,7-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1

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InChIKey

InChI 1.03DZMHUZHTZIODAZ-FCHUYYIVSA-N

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PDB entries

Showing all 2 items

PDB-6fdi:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-226

PDB-6fds:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-226

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