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- ChemComp-ZCF: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZCF
NameName: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

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Chemical information

Composition
Formula: C21H27N5O / Number of atoms: 54 / Formula weight: 365.472 / Formal charge: 0
Others

8geu

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZCF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GEU
History
Create componentMar 8, 2023
Initial releaseOct 11, 2023
External linksUniChem / ChemSpider / 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

ACDLabs 12.01Cn1cc(cn1)CN(C)Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1
CACTVS 3.385CN(Cc1cnn(C)c1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cnn(C)c1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cnn(c4)C

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InChI

InChI 1.06InChI=1S/C21H27N5O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-23-19(27-24-20)15-25(2)13-17-12-22-26(3)14-17/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3

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InChIKey

InChI 1.06PYOPUXIDJFMOTI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
OpenEye OEToolkits 2.0.7~{N}-methyl-~{N}-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methylpyrazol-4-yl)methanamine

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PDB entries

Showing all 1 items

PDB-8geu:
Crystal structure of human cellular retinol binding protein 1 in complex with methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine

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