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- ChemComp-QN6: (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: QN6
NameName: (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

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Chemical information

Composition
Formula: C21H25N5 / Number of atoms: 51 / Formula weight: 347.457 / Formal charge: 0
Others

7fx8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QN6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FX8
History
Create componentMay 8, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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 12.01CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1
CACTVS 3.385CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2

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InChI

InChI 1.06InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26)

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InChIKey

InChI 1.06SNCJTVVWAYOASG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
OpenEye OEToolkits 2.0.74-(2-methylpropyl)-2-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine

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PDB entries

Showing all 1 items

PDB-7fx8:
Crystal Structure of human FABP4 in complex with 4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c2c(C3=NN=NN3)c(CC(C)C)c3c(n2)CCCCC3)ccccc1 with IC50=0.0809837 microM

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