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- ChemComp-Q1I: (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q1I
NameName: (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine

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Chemical information

Composition
Formula: C22H28N6 / Number of atoms: 56 / Formula weight: 376.498 / Formal charge: 0
Others

7fxx

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXX
History
Create componentMay 5, 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)N(C)c1nc(C2CCCC2)c(C)c(c1c1nnn[NH]1)c1ccccc1
CACTVS 3.385CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4

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InChI

InChI 1.06InChI=1S/C22H28N6/c1-14(2)28(4)22-19(21-24-26-27-25-21)18(16-10-6-5-7-11-16)15(3)20(23-22)17-12-8-9-13-17/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,24,25,26,27)

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InChIKey

InChI 1.06MCQOBJKNIOQORB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
OpenEye OEToolkits 2.0.76-cyclopentyl-~{N},5-dimethyl-4-phenyl-~{N}-propan-2-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-7fwv:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.0609504 microM

PDB-7fxx:
Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.171959 microM

PDB-7g14:
Crystal Structure of human FABP4 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.014086 microM

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