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- ChemComp-8UK: 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8UK
NameName: 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide

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Chemical information

Composition
Formula: C32H38ClN3O3 / Number of atoms: 77 / Formula weight: 548.115 / Formal charge: 0
Others

5ndn
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDN
History
Create componentMar 9, 2017
Initial releaseOct 6, 2021
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 3.385COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](CC(=C5)C)c24)ccc1O
OpenEye OEToolkits 2.0.6CC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C2)C1

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SMILES CANONICAL

CACTVS 3.385COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[C@@H]5C[C@@H](CC(=C5)C)c24)ccc1O
OpenEye OEToolkits 2.0.6CC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@H](C2)C1

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InChI

InChI 1.03InChI=1S/C32H38ClN3O3/c1-20-13-22-15-23(14-20)31-27(16-22)36-26-18-24(33)9-10-25(26)32(31)34-12-6-4-3-5-7-30(38)35-19-21-8-11-28(37)29(17-21)39-2/h8-11,13,17-18,22-23,37H,3-7,12,14-16,19H2,1-2H3,(H,34,36)(H,35,38)/t22-,23+/m0/s1

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InChIKey

InChI 1.03JGUYMIZRMYBDGV-XZOQPEGZSA-N

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PDB entries

Showing all 1 items

PDB-7ait:
Crystal structure of Torpedo Californica acetylcholinesterase in complex with 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide

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