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- ChemComp-AI6: N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: AI6
NameName: N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
Synonyms: (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide

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Chemical information

Composition
Formula: C24H32N4O2 / Number of atoms: 62 / Formula weight: 408.536 / Formal charge: 0
Others

7qbr

Type: non-polymer / PDB classification: HETAIN / Three letter code: AI6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QBR
History
Create componentNov 26, 2021
Modify aromatic flagNov 28, 2021
Modify formal chargeNov 28, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 30, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)[N+](=Cc1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)[O-]

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)\[N+]([O-])=C\c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)/[N+](=C/c1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)/[O-]

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InChI

InChI 1.06InChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-

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InChIKey

InChI 1.06JEJKPOMBHZMGMS-USHMODERSA-N

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PDB entries

Showing all 1 items

PDB-7qbr:
Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide

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