Chemical Components in the PDB

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HTQ : Summary

Code

HTQ

One-letter code

X

Molecule name

HOMOTROPINE

Synonyms

HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1]OCT-3-YL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-hydroxy(phenyl)ethanoate
OpenEye OEToolkits 1.5.0 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-2-phenyl-ethanoate

Formula

C16 H21 N O3

Formal charge

0

Molecular weight

275.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC2CC1N(C)C(CC1)C2)C(O)c3ccccc3
SMILES CACTVS 3.341 CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O
Canonical SMILES CACTVS 3.341 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3)O

IUPAC InChI

InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14-,15-/m1/s1

IUPAC InChI key

ZTVIKZXZYLEVOL-LXTVHRRPSA-N
HTQ

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned