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HUX : Summary

Code

HUX

One-letter code

X

Molecule name

3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE

Systematic names

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

Formula

C18 H19 Cl N2

Formal charge

0

Molecular weight

298.81 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CC
SMILES CACTVS 3.341 CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4nc3C2
SMILES OpenEye OEToolkits 1.5.0 CCC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)N)C(C2)C1
Canonical SMILES CACTVS 3.341 CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@@H](C2)C1

IUPAC InChI

InChI=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

IUPAC InChI key

QTPHSDHUHXUYFE-NWDGAFQWSA-N
HUX

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned