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- ChemComp-8UE: 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta... -

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Basic information

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

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Chemical information

Composition
Formula: C34H34ClN3O3 / Number of atoms: 75 / Formula weight: 568.105 / Formal charge: 0
Others

5ndp
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDP
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)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[CH]6C[CH](C=C(C)C6)c35)cc2)ccc1O
OpenEye OEToolkits 2.0.6CC1=CC2CC(C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[C@@H]6C[C@@H](C=C(C)C6)c35)cc2)ccc1O
OpenEye OEToolkits 2.0.6CC1=C[C@@H]2C[C@H](C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O

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InChI

InChI 1.03InChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1

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InChIKey

InChI 1.03BWBXSBFNPJZWIY-LOSJGSFVSA-N

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PDB entries

Showing all 1 items

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

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