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- ChemComp-OJA: 1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPY... -

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Basic information

EntryDatabase: PDB chemical components / ID: OJA
NameName: 1-(3-(5-fluoro-1H-indol-2-yl)phenyl)piperidin-4-yl)(2-(4-isopropyl-piperazin1-yl)ethyl)-carbamate

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Chemical information

Composition
Formula: C28H38FN5 / Number of atoms: 72 / Formula weight: 463.633 / Formal charge: 0
Others

5ftj

Type: non-polymer / PDB classification: HETAIN / Three letter code: OJA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FTJ
History
Create componentJan 14, 2016
Initial releaseJan 27, 2016
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

CACTVS 3.385CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1
OpenEye OEToolkits 1.7.6CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(ccc5[nH]4)F

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1
OpenEye OEToolkits 1.7.6CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(ccc5[nH]4)F

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InChI

InChI 1.03InChI=1S/C28H38FN5/c1-21(2)33-16-14-32(15-17-33)13-10-30-25-8-11-34(12-9-25)26-5-3-4-22(19-26)28-20-23-18-24(29)6-7-27(23)31-28/h3-7,18-21,25,30-31H,8-17H2,1-2H3

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InChIKey

InChI 1.03LZHXZCVDLATFAR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-[3-(5-fluoranyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

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PDB entries

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PDB-5ftj:
Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor

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