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- ChemComp-8U5: E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8U5
NameName: E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide

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Chemical information

Composition
Formula: C35H46ClN3O3 / Number of atoms: 88 / Formula weight: 592.211 / Formal charge: 0
Others

5ndq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8U5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDQ
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)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O
OpenEye OEToolkits 2.0.6CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C1)C2

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SMILES CANONICAL

CACTVS 3.385COc1cc(CNC(=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O
OpenEye OEToolkits 2.0.6CC1C[C@@H]2CC(C1)Cc3c2c(c4ccc(cc4n3)Cl)NCCCCCCCCCC(=O)NCc5ccc(c(c5)OC)O

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InChI

InChI 1.03InChI=1S/C35H46ClN3O3/c1-23-16-25-18-26(17-23)34-30(19-25)39-29-21-27(36)12-13-28(29)35(34)37-15-9-7-5-3-4-6-8-10-33(41)38-22-24-11-14-31(40)32(20-24)42-2/h11-14,20-21,23,25-26,40H,3-10,15-19,22H2,1-2H3,(H,37,39)(H,38,41)/t23-,25-,26+/m0/s1

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InChIKey

InChI 1.03QVNUYAPHLZOXQT-AYRHNUGRSA-N

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PDB entries

Showing all 1 items

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

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