data_B77
# 
_chem_comp.id                                    B77 
_chem_comp.name                                  "2-[(2-methoxy-5-methylphenoxy)methyl]pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-21 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        229.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B77 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3IC0 
_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 
B77 C1   C1   C 0 1 N N N 35.227 19.298 28.135 -3.490 3.051  -0.001 C1   B77 1  
B77 C2   C2   C 0 1 Y N N 36.262 20.199 28.793 -2.991 1.629  -0.001 C2   B77 2  
B77 C3   C3   C 0 1 Y N N 37.390 20.661 28.060 -1.632 1.374  -0.000 C3   B77 3  
B77 C4   C4   C 0 1 Y N N 38.366 21.542 28.660 -1.172 0.067  -0.000 C4   B77 4  
B77 C5   C5   C 0 1 Y N N 38.211 21.941 30.000 -2.080 -0.987 -0.001 C5   B77 5  
B77 C6   C6   C 0 1 Y N N 37.065 21.464 30.760 -3.441 -0.725 -0.001 C6   B77 6  
B77 C7   C7   C 0 1 Y N N 36.089 20.597 30.145 -3.893 0.581  0.004  C7   B77 7  
B77 O8   O8   O 0 1 N N N 39.198 22.811 30.565 -1.633 -2.271 -0.001 O8   B77 8  
B77 C9   C9   C 0 1 N N N 38.997 23.207 31.947 -2.623 -3.302 -0.001 C9   B77 9  
B77 O10  O10  O 0 1 N N N 39.495 22.048 27.953 0.165  -0.184 -0.000 O10  B77 10 
B77 C11  C11  C 0 1 N N N 39.917 21.393 26.756 1.038  0.947  -0.000 C11  B77 11 
B77 C12  C12  C 0 1 Y N N 40.861 20.217 27.099 2.470  0.476  -0.000 C12  B77 12 
B77 N13  N13  N 0 1 Y N N 41.367 19.472 26.080 3.447  1.361  -0.001 N13  B77 13 
B77 C14  C14  C 0 1 Y N N 42.224 18.415 26.283 4.714  0.995  -0.001 C14  B77 14 
B77 C15  C15  C 0 1 Y N N 42.604 18.065 27.577 5.064  -0.341 -0.001 C15  B77 15 
B77 C16  C16  C 0 1 Y N N 42.082 18.827 28.679 4.063  -1.302 -0.001 C16  B77 16 
B77 C17  C17  C 0 1 Y N N 41.203 19.908 28.452 2.743  -0.879 0.005  C17  B77 17 
B77 H1   H1   H 0 1 N N N 35.510 18.245 28.283 -3.609 3.394  -1.029 H1   B77 18 
B77 H1A  H1A  H 0 1 N N N 34.241 19.480 28.588 -4.450 3.099  0.513  H1A  B77 19 
B77 H1B  H1B  H 0 1 N N N 35.182 19.518 27.058 -2.770 3.688  0.513  H1B  B77 20 
B77 H3   H3   H 0 1 N N N 37.520 20.347 27.035 -0.929 2.194  -0.001 H3   B77 21 
B77 H6   H6   H 0 1 N N N 36.944 21.761 31.791 -4.148 -1.541 -0.001 H6   B77 22 
B77 H7   H7   H 0 1 N N N 35.234 20.254 30.708 -4.954 0.784  0.009  H7   B77 23 
B77 H9   H9   H 0 1 N N N 39.816 23.870 32.262 -2.133 -4.276 -0.002 H9   B77 24 
B77 H9A  H9A  H 0 1 N N N 38.039 23.739 32.040 -3.245 -3.209 0.889  H9A  B77 25 
B77 H9B  H9B  H 0 1 N N N 38.984 22.312 32.586 -3.245 -3.208 -0.891 H9B  B77 26 
B77 H11  H11  H 0 1 N N N 39.035 21.007 26.223 0.853  1.548  -0.890 H11  B77 27 
B77 H11A H11A H 0 0 N N N 40.450 22.112 26.117 0.853  1.548  0.890  H11A B77 28 
B77 H14  H14  H 0 1 N N N 42.602 17.857 25.439 5.487  1.750  -0.001 H14  B77 29 
B77 H15  H15  H 0 1 N N N 43.277 17.238 27.749 6.103  -0.635 -0.002 H15  B77 30 
B77 H16  H16  H 0 1 N N N 42.365 18.570 29.689 4.307  -2.354 -0.001 H16  B77 31 
B77 H17  H17  H 0 1 N N N 40.802 20.483 29.274 1.938  -1.599 0.010  H17  B77 32 
# 
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 
B77 C1  C2   SING N N 1  
B77 C2  C3   DOUB Y N 2  
B77 C2  C7   SING Y N 3  
B77 C3  C4   SING Y N 4  
B77 C4  C5   DOUB Y N 5  
B77 C4  O10  SING N N 6  
B77 C5  C6   SING Y N 7  
B77 C5  O8   SING N N 8  
B77 C6  C7   DOUB Y N 9  
B77 O8  C9   SING N N 10 
B77 O10 C11  SING N N 11 
B77 C11 C12  SING N N 12 
B77 C12 N13  DOUB Y N 13 
B77 C12 C17  SING Y N 14 
B77 N13 C14  SING Y N 15 
B77 C14 C15  DOUB Y N 16 
B77 C15 C16  SING Y N 17 
B77 C16 C17  DOUB Y N 18 
B77 C1  H1   SING N N 19 
B77 C1  H1A  SING N N 20 
B77 C1  H1B  SING N N 21 
B77 C3  H3   SING N N 22 
B77 C6  H6   SING N N 23 
B77 C7  H7   SING N N 24 
B77 C9  H9   SING N N 25 
B77 C9  H9A  SING N N 26 
B77 C9  H9B  SING N N 27 
B77 C11 H11  SING N N 28 
B77 C11 H11A SING N N 29 
B77 C14 H14  SING N N 30 
B77 C15 H15  SING N N 31 
B77 C16 H16  SING N N 32 
B77 C17 H17  SING N N 33 
# 
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 
B77 SMILES           ACDLabs              11.02 "O(c1cc(ccc1OC)C)Cc2ncccc2"                                                            
B77 SMILES_CANONICAL CACTVS               3.352 "COc1ccc(C)cc1OCc2ccccn2"                                                              
B77 SMILES           CACTVS               3.352 "COc1ccc(C)cc1OCc2ccccn2"                                                              
B77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)OCc2ccccn2)OC"                                                            
B77 SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)OCc2ccccn2)OC"                                                            
B77 InChI            InChI                1.03  "InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3" 
B77 InChIKey         InChI                1.03  AVXQTLSOXWQOHO-UHFFFAOYSA-N                                                            
# 
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 
B77 "SYSTEMATIC NAME" ACDLabs              11.02 "2-[(2-methoxy-5-methylphenoxy)methyl]pyridine"  
B77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(2-methoxy-5-methyl-phenoxy)methyl]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B77 "Create component"     2009-07-21 RCSB 
B77 "Modify aromatic_flag" 2011-06-04 RCSB 
B77 "Modify descriptor"    2011-06-04 RCSB 
# 
