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- ChemComp-65X: 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: 65X
NameName: 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline

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Chemical information

Composition
Formula: C21H19ClN6 / Number of atoms: 47 / Formula weight: 390.869 / Formal charge: 0
Others

5hz5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 65X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HZ5
History
Create componentFeb 2, 2016
Initial releaseJan 25, 2017
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 12.01c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5
CACTVS 3.385Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl

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InChI

InChI 1.03InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)

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InChIKey

InChI 1.03FXEKONNOBJEKPB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
OpenEye OEToolkits 2.0.46-chloranyl-4-phenyl-2-piperidin-1-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)quinoline

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PDB entries

Showing all 2 items

PDB-5hz5:
FABP5 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-quinoline

PDB-7fzy:
Crystal Structure of human FABP4 in complex with 6-chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)quinoline, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)N1CCCCC1)C1=NN=NN1)c1ccccc1)Cl with IC50=0.0201184 microM

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