data_D2G
# 
_chem_comp.id                                    D2G 
_chem_comp.name                                  N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-15 
_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                        188.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D2G 
_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        2FDV 
_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 
D2G C_1  C_1  C 0 1 Y N N 64.896 76.964 100.514 -1.699 0.053  0.022  C_1  D2G 1  
D2G C_2  C_2  C 0 1 Y N N 63.686 76.176 100.358 -2.039 -1.279 0.283  C_2  D2G 2  
D2G C_3  C_3  C 0 1 Y N N 62.524 76.822 99.859  -3.376 -1.634 0.248  C_3  D2G 3  
D2G C_4  C_4  C 0 1 Y N N 62.626 78.203 99.538  -4.325 -0.670 -0.041 C_4  D2G 4  
D2G N_1  N_1  N 0 1 Y N N 63.743 78.956 99.683  -3.975 0.579  -0.283 N_1  D2G 5  
D2G C_5  C_5  C 0 1 Y N N 64.882 78.361 100.167 -2.717 0.967  -0.256 C_5  D2G 6  
D2G C_6  C_6  C 0 1 Y N N 66.078 76.323 100.991 -0.286 0.487  0.046  C_6  D2G 7  
D2G C_7  C_7  C 0 1 Y N N 66.347 75.049 101.358 0.181  1.657  0.557  C_7  D2G 8  
D2G C_8  C_8  C 0 1 Y N N 67.727 75.008 101.720 1.578  1.651  0.374  C_8  D2G 9  
D2G C_9  C_9  C 0 1 Y N N 68.217 76.287 101.536 1.891  0.494  -0.241 C_9  D2G 10 
D2G O_1  O_1  O 0 1 Y N N 67.199 77.128 101.095 0.763  -0.208 -0.435 O_1  D2G 11 
D2G C10  C10  C 0 1 N N N 69.547 76.937 101.680 3.277  0.057  -0.640 C10  D2G 12 
D2G N_2  N_2  N 0 1 N N N 69.937 77.528 102.957 3.892  -0.690 0.465  N_2  D2G 13 
D2G C11  C11  C 0 1 N N N 69.031 77.370 104.088 5.233  -1.084 0.014  C11  D2G 14 
D2G H_2  H_2  H 0 1 N N N 63.670 75.127 100.615 -1.277 -2.012 0.506  H_2  D2G 15 
D2G H_3  H_3  H 0 1 N N N 61.597 76.284 99.728  -3.675 -2.653 0.444  H_3  D2G 16 
D2G H_4  H_4  H 0 1 N N N 61.744 78.690 99.148  -5.369 -0.944 -0.069 H_4  D2G 17 
D2G H_5  H_5  H 0 1 N N N 65.780 78.949 100.289 -2.470 1.998  -0.459 H_5  D2G 18 
D2G H_7  H_7  H 0 1 N N N 65.652 74.223 101.374 -0.405 2.438  1.019  H_7  D2G 19 
D2G H_8  H_8  H 0 1 N N N 68.279 74.148 102.069 2.267  2.430  0.666  H_8  D2G 20 
D2G H101 1H10 H 0 0 N N N 69.488 77.801 101.002 3.883  0.934  -0.867 H101 D2G 21 
D2G H102 2H10 H 0 0 N N N 70.292 76.157 101.465 3.217  -0.581 -1.521 H102 D2G 22 
D2G H1   H1   H 0 1 N N N 70.802 77.101 103.219 3.360  -1.541 0.571  H1   D2G 23 
D2G H111 1H11 H 0 0 N N N 68.460 76.437 103.972 5.732  -1.645 0.804  H111 D2G 24 
D2G H112 2H11 H 0 0 N N N 68.338 78.223 104.124 5.148  -1.708 -0.876 H112 D2G 25 
D2G H113 3H11 H 0 0 N N N 69.612 77.330 105.021 5.814  -0.193 -0.221 H113 D2G 26 
# 
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 
D2G C_1 C_2  DOUB Y N 1  
D2G C_1 C_5  SING Y N 2  
D2G C_1 C_6  SING N N 3  
D2G C_2 C_3  SING Y N 4  
D2G C_2 H_2  SING N N 5  
D2G C_3 C_4  DOUB Y N 6  
D2G C_3 H_3  SING N N 7  
D2G C_4 N_1  SING Y N 8  
D2G C_4 H_4  SING N N 9  
D2G N_1 C_5  DOUB Y N 10 
D2G C_5 H_5  SING N N 11 
D2G C_6 C_7  DOUB Y N 12 
D2G C_6 O_1  SING Y N 13 
D2G C_7 C_8  SING Y N 14 
D2G C_7 H_7  SING N N 15 
D2G C_8 C_9  DOUB Y N 16 
D2G C_8 H_8  SING N N 17 
D2G C_9 O_1  SING Y N 18 
D2G C_9 C10  SING N N 19 
D2G C10 N_2  SING N N 20 
D2G C10 H101 SING N N 21 
D2G C10 H102 SING N N 22 
D2G N_2 C11  SING N N 23 
D2G N_2 H1   SING N N 24 
D2G C11 H111 SING N N 25 
D2G C11 H112 SING N N 26 
D2G C11 H113 SING N N 27 
# 
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 
D2G SMILES           ACDLabs              10.04 n2cccc(c1oc(cc1)CNC)c2                                                    
D2G InChI            InChI                1.02b InChI=1/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3 
D2G InChIKey         InChI                1.02b MDGMPFRIYUFRRX-UHFFFAOYAX                                                 
D2G SMILES_CANONICAL CACTVS               3.341 CNCc1oc(cc1)c2cccnc2                                                      
D2G SMILES           CACTVS               3.341 CNCc1oc(cc1)c2cccnc2                                                      
D2G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCc1ccc(o1)c2cccnc2                                                      
D2G SMILES           "OpenEye OEToolkits" 1.5.0 CNCc1ccc(o1)c2cccnc2                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
D2G "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine 
D2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine 
# 
