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- ChemComp-WER: (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: WER
NameName: (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine

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Chemical information

Composition
Formula: C21H22N6S / Number of atoms: 50 / Formula weight: 390.505 / Formal charge: 0
Others

7g12

Type: non-polymer / PDB classification: HETAIN / Three letter code: WER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G12
History
Create componentMay 12, 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 12.01Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1)c1ccccc1
CACTVS 3.385CC(C)N(C)c1nc(cc(c2ccccc2)c1c3[nH]nnn3)c4sccc4C
OpenEye OEToolkits 2.0.7Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)N(C)c1nc(cc(c2ccccc2)c1c3[nH]nnn3)c4sccc4C
OpenEye OEToolkits 2.0.7Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4

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InChI

InChI 1.06InChI=1S/C21H22N6S/c1-13(2)27(4)21-18(20-23-25-26-24-20)16(15-8-6-5-7-9-15)12-17(22-21)19-14(3)10-11-28-19/h5-13H,1-4H3,(H,23,24,25,26)

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InChIKey

InChI 1.06RSZRNZIRPWKKMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
OpenEye OEToolkits 2.0.7~{N}-methyl-6-(3-methylthiophen-2-yl)-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 2 items

PDB-7fz9:
Crystal Structure of human FABP4 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=0.0624135 microM

PDB-7g12:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=2.97112 microM

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