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- ChemComp-QJX: (3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJX
NameName: (3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine

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Chemical information

Composition
Formula: C20H25N7 / Number of atoms: 52 / Formula weight: 363.459 / Formal charge: 0
Others

7fx6

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FX6
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 12.01CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]1)c1ccncc1
CACTVS 3.385CCN(CC)c1nc2CCCCCc2c(c3ccncc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7CCN(CC)c1c(c(c2c(n1)CCCCC2)c3ccncc3)c4[nH]nnn4

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1nc2CCCCCc2c(c3ccncc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7CCN(CC)c1c(c(c2c(n1)CCCCC2)c3ccncc3)c4[nH]nnn4

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InChI

InChI 1.06InChI=1S/C20H25N7/c1-3-27(4-2)20-18(19-23-25-26-24-19)17(14-10-12-21-13-11-14)15-8-6-5-7-9-16(15)22-20/h10-13H,3-9H2,1-2H3,(H,23,24,25,26)

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InChIKey

InChI 1.06GYLAVAYJAASQOR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
OpenEye OEToolkits 2.0.7~{N},~{N}-diethyl-4-pyridin-4-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-7fx6:
Crystal Structure of human FABP4 in complex with N,N-diethyl-4-pyridin-4-yl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine, i.e. SMILES n1c(c(c(c2c1CCCCC2)c1ccncc1)C1=NN=NN1)N(CC)CC with IC50=0.0281951 microM

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