data_GNT
# 
_chem_comp.id                                    GNT 
_chem_comp.name                                  (-)-GALANTHAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        287.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GNT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DX6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
GNT C1   C1   C 0 1 N N N 2.470 67.534 63.201 -1.721 1.017  -0.606 C1   GNT 1  
GNT C2   C2   C 0 1 N N N 2.598 67.907 61.941 -2.700 1.357  0.162  C2   GNT 2  
GNT C3   C3   C 0 1 N N R 3.918 68.153 61.266 -3.269 0.472  1.225  C3   GNT 3  
GNT C4   C4   C 0 1 N N N 5.161 68.164 62.244 -2.888 -0.978 1.016  C4   GNT 4  
GNT C41  C41  C 0 1 N N S 5.012 67.152 63.403 -1.455 -1.176 0.602  C41  GNT 5  
GNT C42  C42  C 0 1 N N S 3.648 67.206 64.164 -1.013 -0.295 -0.568 C42  GNT 6  
GNT O5   O5   O 0 1 N N N 5.171 65.776 62.885 -0.537 -0.846 1.652  O5   GNT 7  
GNT C6   C6   C 0 1 Y N N 4.540 63.558 63.792 1.815  -0.116 1.760  C6   GNT 8  
GNT C7   C7   C 0 1 Y N N 3.682 62.914 64.714 2.837  0.431  0.994  C7   GNT 9  
GNT C8   C8   C 0 1 Y N N 2.801 63.643 65.507 2.675  0.693  -0.344 C8   GNT 10 
GNT C9   C9   C 0 1 N N N 1.746 65.788 66.326 1.483  0.671  -2.493 C9   GNT 11 
GNT N10  N10  N 0 1 N N N 2.382 66.888 67.106 0.779  -0.348 -3.241 N10  GNT 12 
GNT C11  C11  C 0 1 N N N 2.516 68.160 66.343 -0.637 -0.272 -3.043 C11  GNT 13 
GNT C12  C12  C 0 1 N N N 3.703 68.150 65.376 -1.160 -1.051 -1.873 C12  GNT 14 
GNT C13  C13  C 0 1 Y N N 4.444 64.975 63.733 0.603  -0.369 1.106  C13  GNT 15 
GNT C14  C14  C 0 1 Y N N 3.544 65.710 64.547 0.455  -0.063 -0.252 C14  GNT 16 
GNT C15  C15  C 0 1 Y N N 2.702 65.054 65.451 1.468  0.432  -1.012 C15  GNT 17 
GNT C16  C16  C 0 1 N N N 5.406 61.807 62.379 3.325  -0.026 3.412  C16  GNT 18 
GNT O17  O17  O 0 1 N N N 5.607 62.956 63.147 1.986  -0.399 3.080  O17  GNT 19 
GNT O18  O18  O 0 1 N N N 4.113 67.129 60.323 -2.781 0.902  2.497  O18  GNT 20 
GNT C19  C19  C 0 1 N N N 1.647 67.090 68.404 1.021  -0.072 -4.663 C19  GNT 21 
GNT H1   H1   H 0 1 N N N 1.395 67.497 63.445 -1.387 1.740  -1.335 H1   GNT 22 
GNT H2   H2   H 0 1 N N N 1.612 68.012 61.457 -3.134 2.337  0.030  H2   GNT 23 
GNT H3   H3   H 0 1 N N N 3.864 69.169 60.810 -4.356 0.559  1.214  H3   GNT 24 
GNT H41A 1H4  H 0 0 N N N 6.111 67.997 61.686 -3.060 -1.520 1.946  H41A GNT 25 
GNT H42  2H4  H 0 1 N N N 5.357 69.191 62.631 -3.535 -1.400 0.247  H42  GNT 26 
GNT H41  H41  H 0 1 N N N 5.806 67.438 64.131 -1.308 -2.218 0.318  H41  GNT 27 
GNT H7   H7   H 0 1 N N N 3.700 61.816 64.817 3.783  0.657  1.464  H7   GNT 28 
GNT H8   H8   H 0 1 N N N 2.157 63.081 66.205 3.501  1.113  -0.899 H8   GNT 29 
GNT H91  1H9  H 0 1 N N N 1.208 65.083 67.002 1.021  1.637  -2.696 H91  GNT 30 
GNT H92  2H9  H 0 1 N N N 0.882 66.171 65.734 2.519  0.703  -2.832 H92  GNT 31 
GNT H111 1H11 H 0 0 N N N 1.568 68.407 65.809 -0.908 0.774  -2.907 H111 GNT 32 
GNT H112 2H11 H 0 0 N N N 2.569 69.035 67.031 -1.129 -0.635 -3.945 H112 GNT 33 
GNT H121 1H12 H 0 0 N N N 4.637 67.950 65.950 -2.216 -1.270 -2.038 H121 GNT 34 
GNT H122 2H12 H 0 0 N N N 3.889 69.189 65.018 -0.614 -1.991 -1.801 H122 GNT 35 
GNT H161 1H16 H 0 0 N N N 6.265 61.322 61.859 3.509  -0.235 4.466  H161 GNT 36 
GNT H162 2H16 H 0 0 N N N 4.903 61.042 63.016 4.023  -0.597 2.801  H162 GNT 37 
GNT H163 3H16 H 0 0 N N N 4.615 62.023 61.623 3.463  1.038  3.223  H163 GNT 38 
GNT H18  H18  H 0 1 N N N 4.947 67.284 59.896 -3.072 1.816  2.615  H18  GNT 39 
GNT H191 1H19 H 0 0 N N N 2.122 67.912 68.987 0.547  0.870  -4.936 H191 GNT 40 
GNT H192 2H19 H 0 0 N N N 0.557 67.266 68.244 2.094  -0.004 -4.843 H192 GNT 41 
GNT H193 3H19 H 0 0 N N N 1.574 66.146 68.994 0.602  -0.877 -5.267 H193 GNT 42 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
GNT C1  C2   DOUB N N 1  
GNT C1  C42  SING N N 2  
GNT C1  H1   SING N N 3  
GNT C2  C3   SING N N 4  
GNT C2  H2   SING N N 5  
GNT C3  C4   SING N N 6  
GNT C3  O18  SING N N 7  
GNT C3  H3   SING N N 8  
GNT C4  C41  SING N N 9  
GNT C4  H41A SING N N 10 
GNT C4  H42  SING N N 11 
GNT C41 C42  SING N N 12 
GNT C41 O5   SING N N 13 
GNT C41 H41  SING N N 14 
GNT C42 C12  SING N N 15 
GNT C42 C14  SING N N 16 
GNT O5  C13  SING N N 17 
GNT C6  C7   DOUB Y N 18 
GNT C6  C13  SING Y N 19 
GNT C6  O17  SING N N 20 
GNT C7  C8   SING Y N 21 
GNT C7  H7   SING N N 22 
GNT C8  C15  DOUB Y N 23 
GNT C8  H8   SING N N 24 
GNT C9  N10  SING N N 25 
GNT C9  C15  SING N N 26 
GNT C9  H91  SING N N 27 
GNT C9  H92  SING N N 28 
GNT N10 C11  SING N N 29 
GNT N10 C19  SING N N 30 
GNT C11 C12  SING N N 31 
GNT C11 H111 SING N N 32 
GNT C11 H112 SING N N 33 
GNT C12 H121 SING N N 34 
GNT C12 H122 SING N N 35 
GNT C13 C14  DOUB Y N 36 
GNT C14 C15  SING Y N 37 
GNT C16 O17  SING N N 38 
GNT C16 H161 SING N N 39 
GNT C16 H162 SING N N 40 
GNT C16 H163 SING N N 41 
GNT O18 H18  SING N N 42 
GNT C19 H191 SING N N 43 
GNT C19 H192 SING N N 44 
GNT C19 H193 SING N N 45 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
GNT SMILES           ACDLabs              10.04 OC2C=CC41c3c(ccc(OC)c3OC1C2)CN(CC4)C                                                                                                
GNT InChI            InChI                1.02b InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 
GNT InChIKey         InChI                1.02b ASUTZQLVASHGKV-JDFRZJQEBY                                                                                                           
GNT SMILES_CANONICAL CACTVS               3.341 COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24                                                                                     
GNT SMILES           CACTVS               3.341 COc1ccc2CN(C)CC[C]34C=C[CH](O)C[CH]3Oc1c24                                                                                          
GNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@@]1CC[C@@]23C=C[C@@H](C[C@@H]2Oc4c3c(ccc4OC)C1)O                                                                                
GNT SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCC23C=CC(CC2Oc4c3c(ccc4OC)C1)O                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           GNT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        galanthamine 
# 
