data_D1G
# 
_chem_comp.id                                    D1G 
_chem_comp.name                                  N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 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                        202.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D1G 
_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        2FDU 
_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 
D1G C_1  C_1  C 0 1 Y N N 64.859 76.904 100.187 1.936  -0.093 0.018  C_1  D1G 1  
D1G C_2  C_2  C 0 1 Y N N 63.585 76.274 100.064 2.209  1.267  0.206  C_2  D1G 2  
D1G C_3  C_3  C 0 1 Y N N 62.477 77.044 99.642  3.528  1.683  0.167  C_3  D1G 3  
D1G C_4  C_4  C 0 1 Y N N 62.688 78.417 99.355  4.526  0.750  -0.054 C_4  D1G 4  
D1G N_1  N_1  N 0 1 Y N N 63.886 79.024 99.468  4.239  -0.525 -0.228 N_1  D1G 5  
D1G C_5  C_5  C 0 1 Y N N 64.952 78.298 99.874  3.000  -0.971 -0.194 C_5  D1G 6  
D1G C_6  C_6  C 0 1 Y N N 66.003 76.197 100.610 0.545  -0.592 0.049  C_6  D1G 7  
D1G C_7  C_7  C 0 1 Y N N 66.232 74.896 100.981 0.126  -1.751 0.621  C_7  D1G 8  
D1G C_8  C_8  C 0 1 Y N N 67.617 74.784 101.327 -1.267 -1.823 0.420  C_8  D1G 9  
D1G C_9  C_9  C 0 1 Y N N 68.149 76.034 101.141 -1.624 -0.719 -0.265 C_9  D1G 10 
D1G O_1  O_1  O 0 1 Y N N 67.181 76.935 100.703 -0.528 0.024  -0.485 O_1  D1G 11 
D1G C10  C10  C 0 1 N N N 69.491 76.589 101.333 -3.023 -0.373 -0.706 C10  D1G 12 
D1G N_2  N_2  N 0 1 N N N 69.643 77.332 102.569 -3.689 0.406  0.347  N_2  D1G 13 
D1G C11  C11  C 0 1 N N N 68.758 78.417 102.622 -3.141 1.767  0.275  C11  D1G 14 
D1G C12  C12  C 0 1 N N N 69.372 76.514 103.722 -5.106 0.501  -0.031 C12  D1G 15 
D1G H_2  H_2  H 0 1 N N N 63.469 75.224 100.290 1.410  1.974  0.376  H_2  D1G 16 
D1G H_3  H_3  H 0 1 N N N 61.498 76.600 99.541  3.776  2.725  0.308  H_3  D1G 17 
D1G H_4  H_4  H 0 1 N N N 61.844 79.007 99.029  5.556  1.072  -0.084 H_4  D1G 18 
D1G H_5  H_5  H 0 1 N N N 65.910 78.788 99.966  2.805  -2.023 -0.341 H_5  D1G 19 
D1G H_7  H_7  H 0 1 N N N 65.501 74.101 101.007 0.741  -2.476 1.133  H_7  D1G 20 
D1G H_8  H_8  H 0 1 N N N 68.135 73.899 101.664 -1.923 -2.616 0.747  H_8  D1G 21 
D1G H101 1H10 H 0 0 N N N 69.671 77.293 100.507 -3.584 -1.289 -0.889 H101 D1G 22 
D1G H102 2H10 H 0 0 N N N 70.207 75.754 101.346 -2.980 0.217  -1.622 H102 D1G 23 
D1G H111 1H11 H 0 0 N N N 67.830 78.159 102.090 -2.086 1.749  0.549  H111 D1G 24 
D1G H112 2H11 H 0 0 N N N 69.223 79.293 102.146 -3.247 2.149  -0.740 H112 D1G 25 
D1G H113 3H11 H 0 0 N N N 68.526 78.651 103.672 -3.684 2.414  0.965  H113 D1G 26 
D1G H121 1H12 H 0 0 N N N 68.421 76.826 104.177 -5.192 1.001  -0.996 H121 D1G 27 
D1G H122 2H12 H 0 0 N N N 70.185 76.631 104.454 -5.531 -0.500 -0.101 H122 D1G 28 
D1G H123 3H12 H 0 0 N N N 69.303 75.460 103.416 -5.645 1.074  0.723  H123 D1G 29 
# 
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 
D1G C_1 C_2  DOUB Y N 1  
D1G C_1 C_5  SING Y N 2  
D1G C_1 C_6  SING N N 3  
D1G C_2 C_3  SING Y N 4  
D1G C_2 H_2  SING N N 5  
D1G C_3 C_4  DOUB Y N 6  
D1G C_3 H_3  SING N N 7  
D1G C_4 N_1  SING Y N 8  
D1G C_4 H_4  SING N N 9  
D1G N_1 C_5  DOUB Y N 10 
D1G C_5 H_5  SING N N 11 
D1G C_6 C_7  DOUB Y N 12 
D1G C_6 O_1  SING Y N 13 
D1G C_7 C_8  SING Y N 14 
D1G C_7 H_7  SING N N 15 
D1G C_8 C_9  DOUB Y N 16 
D1G C_8 H_8  SING N N 17 
D1G C_9 O_1  SING Y N 18 
D1G C_9 C10  SING N N 19 
D1G C10 N_2  SING N N 20 
D1G C10 H101 SING N N 21 
D1G C10 H102 SING N N 22 
D1G N_2 C11  SING N N 23 
D1G N_2 C12  SING N N 24 
D1G C11 H111 SING N N 25 
D1G C11 H112 SING N N 26 
D1G C11 H113 SING N N 27 
D1G C12 H121 SING N N 28 
D1G C12 H122 SING N N 29 
D1G C12 H123 SING N N 30 
# 
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 
D1G SMILES           ACDLabs              10.04 n2cccc(c1oc(cc1)CN(C)C)c2                                                    
D1G InChI            InChI                1.02b InChI=1/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3 
D1G InChIKey         InChI                1.02b PJHSLLRNPASXIS-UHFFFAOYAO                                                    
D1G SMILES_CANONICAL CACTVS               3.341 CN(C)Cc1oc(cc1)c2cccnc2                                                      
D1G SMILES           CACTVS               3.341 CN(C)Cc1oc(cc1)c2cccnc2                                                      
D1G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)Cc1ccc(o1)c2cccnc2                                                      
D1G SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)Cc1ccc(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 
D1G "SYSTEMATIC NAME" ACDLabs              10.04 N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine 
D1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine 
# 
