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- ChemComp-WN5: (3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,... -

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Basic information

EntryDatabase: PDB chemical components / ID: WN5
NameName: (3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

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Chemical information

Composition
Formula: C21H23N5O2 / Number of atoms: 51 / Formula weight: 377.44 / Formal charge: 0
Others

7g1a

Type: non-polymer / PDB classification: HETAIN / Three letter code: WN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1A
History
Create componentMay 15, 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 12.01n1c2CCCCCc2c(c2ccccc2)c(c1OC1CCOC1)c1nnn[NH]1
CACTVS 3.385C1CCc2nc(O[CH]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)OC5CCOC5)CCCCC3

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SMILES CANONICAL

CACTVS 3.385C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)O[C@H]5CCOC5)CCCCC3

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InChI

InChI 1.06InChI=1S/C21H23N5O2/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-21(28-15-11-12-27-13-15)19(18)20-23-25-26-24-20/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26)/t15-/m0/s1

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InChIKey

InChI 1.06OCERDTDUZRCXRI-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
OpenEye OEToolkits 2.0.72-[(3~{S})-oxolan-3-yl]oxy-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-7g1a:
Crystal Structure of human FABP4 in complex with 2-[(3S)-oxolan-3-yl]oxy-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)O[C@@H]1COCC1 with IC50=0.0245494 microM

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