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- ChemComp-R4H: 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4H
NameName: 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one

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Chemical information

Composition
Formula: C27H34N6O3 / Number of atoms: 70 / Formula weight: 490.597 / Formal charge: 0
Others

7a8q

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A8Q
History
Create componentSep 1, 2020
Initial releaseOct 6, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]nnn5)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]nnn5)OC)C

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InChI

InChI 1.03InChI=1S/C27H34N6O3/c1-27(2)24(30-33(26(27)34)21-8-6-4-5-7-9-21)20-14-15-22(35-3)23(16-20)36-17-18-10-12-19(13-11-18)25-28-31-32-29-25/h10-16,21,24,30H,4-9,17H2,1-3H3,(H,28,29,31,32)/t24-/m1/s1

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InChIKey

InChI 1.03QTPLHRMVDWVYKA-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-7a8q:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654

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