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- ChemComp-RI4: (3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: RI4
NameName: (3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

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Chemical information

Composition
Formula: C21H23N5O / Number of atoms: 50 / Formula weight: 361.44 / Formal charge: 0
Others

7fxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: RI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXH
History
Create componentMay 9, 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 12.01C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
CACTVS 3.385C1CCc2nc([CH]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)C5CCCO5)CCCCC3

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SMILES CANONICAL

CACTVS 3.385C1CCc2nc([C@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@H]5CCCO5)CCCCC3

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InChI

InChI 1.06InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/m1/s1

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InChIKey

InChI 1.06SKRDIGRVKJJTFE-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
OpenEye OEToolkits 2.0.72-[(2~{R})-oxolan-2-yl]-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine

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PDB entries

Showing all 1 items

PDB-7fxh:
Crystal Structure of human FABP4 in complex with 2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)[C@H]1CCCO1 with IC50=0.0496937 microM

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