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 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 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 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" 3MB InChI InChI 1.03 "InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)" 3MB InChIKey InChI 1.03 VKPLPDIMEREJJF-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 3MB "SYSTEMATIC NAME" ACDLabs 10.04 3-methoxybenzamide 3MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methoxybenzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3MB "Create component" 1999-07-08 RCSB 3MB "Modify descriptor" 2011-06-04 RCSB #