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- ChemComp-HUX: 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUX
NameName: 3-chloro-9-ethyl-6,7,8,9,10,11-hexahydro-7,11-methanocycloocta[B]quinolin-12-amine

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Chemical information

Composition
Formula: C18H19ClN2 / Number of atoms: 40 / Formula weight: 298.81 / Formal charge: 0
Others

1e66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUX / Model coordinates PDB-ID: 1E66
History
Create componentAug 9, 2000
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CC
CACTVS 3.341CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4nc3C2
OpenEye OEToolkits 1.5.0CCC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)N)C(C2)C1

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SMILES CANONICAL

CACTVS 3.341CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2
OpenEye OEToolkits 1.5.0CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@@H](C2)C1

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InChI

InChI 1.03InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1

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InChIKey

InChI 1.03QTPHSDHUHXUYFE-NWDGAFQWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7S,11S)-3-chloro-9-ethyl-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-12-amine

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PDB entries

Showing all 1 items

PDB-1e66:
STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH (-)-HUPRINE X AT 2.1A RESOLUTION

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