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- ChemComp-6M5: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6M5
NameName: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

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Chemical information

Composition
Formula: C33H40N6O4 / Number of atoms: 83 / Formula weight: 584.708 / Formal charge: 0
Others

5g57

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6M5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5g57
History
Create componentMay 27, 2016
Other modificationJun 2, 2016
Initial releaseNov 29, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[CH]6CC=CC[CH]46
OpenEye OEToolkits 2.0.5COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)C5C4CC=CC5)C6CCCCCC6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[C@@H]6CC=CC[C@H]46
OpenEye OEToolkits 2.0.5COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)[C@H]5[C@@H]4CC=CC5)C6CCCCCC6

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InChI

InChI 1.03InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1

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InChIKey

InChI 1.03DNDNLFXKQSTINI-WUFINQPMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

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PDB entries

Showing all 3 items

PDB-5g57:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001

PDB-5laq:
Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001

PDB-5lbo:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001

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