data_3MB
# 
_chem_comp.id                                    3MB 
_chem_comp.name                                  3-METHOXYBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O2" 
_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                        151.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3MB 
_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        3PAX 
_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 
3MB C3  C3  C 0 1 Y N N 39.617 22.160 22.097 0.313  -0.000 1.424  C3  3MB 1  
3MB O3  O3  O 0 1 N N N 38.309 21.793 21.735 1.182  -0.000 2.469  O3  3MB 2  
3MB C7  C7  C 0 1 N N N 37.700 22.258 20.507 0.394  -0.000 3.661  C7  3MB 3  
3MB C2  C2  C 0 1 Y N N 40.530 22.730 21.172 0.792  0.004  0.125  C2  3MB 4  
3MB C1  C1  C 0 1 Y N N 41.844 23.082 21.582 -0.103 -0.000 -0.943 C1  3MB 5  
3MB C   C   C 0 1 N N N 42.811 23.685 20.589 0.400  -0.000 -2.333 C   3MB 6  
3MB O   O   O 0 1 N N N 43.968 23.931 20.936 1.597  -0.001 -2.546 O   3MB 7  
3MB N   N   N 0 1 N N N 42.405 23.954 19.340 -0.466 0.000  -3.365 N   3MB 8  
3MB C6  C6  C 0 1 Y N N 42.243 22.860 22.928 -1.477 0.000  -0.697 C6  3MB 9  
3MB C5  C5  C 0 1 Y N N 41.334 22.303 23.844 -1.944 0.000  0.601  C5  3MB 10 
3MB C4  C4  C 0 1 Y N N 40.031 21.957 23.428 -1.055 -0.000 1.660  C4  3MB 11 
3MB H71 1H7 H 0 1 N N N 36.662 21.966 20.219 1.052  -0.000 4.531  H71 3MB 12 
3MB H72 2H7 H 0 1 N N N 37.757 23.371 20.497 -0.233 0.890  3.681  H72 3MB 13 
3MB H73 3H7 H 0 1 N N N 38.377 21.983 19.664 -0.234 -0.890 3.682  H73 3MB 14 
3MB H2  H2  H 0 1 N N N 40.216 22.900 20.128 1.856  0.004  -0.058 H2  3MB 15 
3MB HN1 1HN H 0 1 N N N 41.447 23.750 19.052 -0.136 -0.000 -4.277 HN1 3MB 16 
3MB HN2 2HN H 0 1 N N N 43.057 24.360 18.669 -1.421 0.000  -3.195 HN2 3MB 17 
3MB H6  H6  H 0 1 N N N 43.261 23.120 23.262 -2.174 0.000  -1.522 H6  3MB 18 
3MB H5  H5  H 0 1 N N N 41.643 22.137 24.889 -3.007 0.000  0.791  H5  3MB 19 
3MB H4  H4  H 0 1 N N N 39.325 21.521 24.154 -1.426 -0.000 2.674  H4  3MB 20 
# 
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 
3MB C3 O3  SING N N 1  
3MB C3 C2  DOUB Y N 2  
3MB C3 C4  SING Y N 3  
3MB O3 C7  SING N N 4  
3MB C7 H71 SING N N 5  
3MB C7 H72 SING N N 6  
3MB C7 H73 SING N N 7  
3MB C2 C1  SING Y N 8  
3MB C2 H2  SING N N 9  
3MB C1 C   SING N N 10 
3MB C1 C6  DOUB Y N 11 
3MB C  O   DOUB N N 12 
3MB C  N   SING N N 13 
3MB N  HN1 SING N N 14 
3MB N  HN2 SING N N 15 
3MB C6 C5  SING Y N 16 
3MB C6 H6  SING N N 17 
3MB C5 C4  DOUB Y N 18 
3MB C5 H5  SING N N 19 
3MB C4 H4  SING N N 20 
# 
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 
3MB SMILES           ACDLabs              10.04 O=C(c1cc(OC)ccc1)N                                                    
3MB InChI            InChI                1.02b InChI=1/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2 
3MB InChIKey         InChI                1.02b VKPLPDIMEREJJF-JSGPKCTECZ                                             
3MB SMILES_CANONICAL CACTVS               3.341 COc1cccc(c1)C(N)=O                                                    
3MB SMILES           CACTVS               3.341 COc1cccc(c1)C(N)=O                                                    
3MB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)C(=O)N                                                    
3MB SMILES           "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)C(=O)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 
3MB "SYSTEMATIC NAME" ACDLabs              10.04 3-methoxybenzamide 
3MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methoxybenzamide 
# 
