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- ChemComp-K7C: (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclope... -

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Basic information

EntryDatabase: PDB chemical components / ID: K7C
NameName: (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine

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Chemical information

Composition
Formula: C25H30FN5O / Number of atoms: 62 / Formula weight: 435.537 / Formal charge: 0
Others

7fy9

Type: non-polymer / PDB classification: HETAIN / Three letter code: K7C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FY9
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 12.01Fc1ccc(cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c1nnn[NH]1
CACTVS 3.385COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)cc4)c2c5[nH]nnn5
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)C3(CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)cc4)c2c5[nH]nnn5
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1C2CCCC2)C3(CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F

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InChI

InChI 1.06InChI=1S/C25H30FN5O/c1-16-20(17-9-11-19(26)12-10-17)21(24-28-30-31-29-24)23(25(15-32-2)13-5-6-14-25)27-22(16)18-7-3-4-8-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,28,29,30,31)

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InChIKey

InChI 1.06LIYRSWZUQWQZTJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
OpenEye OEToolkits 2.0.72-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridine

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PDB entries

Showing all 2 items

PDB-7fw1:
Crystal Structure of human FABP4 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine

PDB-7fy9:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine

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