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- ChemComp-908: 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 908
NameName: 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide

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Chemical information

Composition
Formula: C27H30N4O4 / Number of atoms: 65 / Formula weight: 474.552 / Formal charge: 0
Others

5l8c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 908 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L8C
History
Create componentJun 8, 2016
Other modificationJun 10, 2016
Initial releaseMar 14, 2018
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(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
OpenEye OEToolkits 2.0.5CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)NCC(=O)N)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
OpenEye OEToolkits 2.0.5CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)NCC(=O)N)OC

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InChI

InChI 1.03InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1

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InChIKey

InChI 1.03STNWAGAHKRPYDJ-LEWJYISDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5l8c:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039

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