data_O8B # _chem_comp.id O8B _chem_comp.name "2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-06 _chem_comp.pdbx_modified_date 2012-01-13 _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 372.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8B _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 3Q3S _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 O8B C11 C11 C 0 1 N N N 32.066 71.630 13.765 -5.551 -2.967 0.715 C11 O8B 1 O8B C10 C10 C 0 1 Y N N 32.819 70.466 13.103 -6.398 -1.786 0.316 C10 O8B 2 O8B C01 C01 C 0 1 Y N N 33.067 69.287 13.804 -7.772 -1.911 0.250 C01 O8B 3 O8B C03 C03 C 0 1 Y N N 33.775 68.235 13.194 -8.549 -0.828 -0.116 C03 O8B 4 O8B C05 C05 C 0 1 Y N N 34.219 68.383 11.873 -7.954 0.383 -0.417 C05 O8B 5 O8B C07 C07 C 0 1 Y N N 33.978 69.591 11.199 -6.580 0.513 -0.352 C07 O8B 6 O8B C09 C09 C 0 1 Y N N 33.265 70.624 11.808 -5.798 -0.571 0.020 C09 O8B 7 O8B O15 O15 O 0 1 N N N 33.025 71.840 11.200 -4.447 -0.445 0.084 O15 O8B 8 O8B C16 C16 C 0 1 N N N 33.561 72.178 9.903 -3.898 0.833 -0.244 C16 O8B 9 O8B C19 C19 C 0 1 N N N 32.867 73.466 9.402 -2.397 0.783 -0.117 C19 O8B 10 O8B O22 O22 O 0 1 N N N 32.816 73.661 8.191 -1.851 -0.246 0.221 O22 O8B 11 O8B N20 N20 N 0 1 N N N 32.381 74.345 10.302 -1.661 1.881 -0.380 N20 O8B 12 O8B C23 C23 C 0 1 Y N N 31.727 75.507 10.041 -0.277 1.862 -0.173 C23 O8B 13 O8B C24 C24 C 0 1 Y N N 31.352 75.929 8.752 0.419 0.715 -0.425 C24 O8B 14 O8B C28 C28 C 0 1 Y N N 31.328 76.288 11.140 0.362 3.023 0.282 C28 O8B 15 O8B C26 C26 C 0 1 Y N N 30.621 77.468 10.968 1.701 3.060 0.500 C26 O8B 16 O8B C30 C30 C 0 1 Y N N 30.253 77.879 9.684 2.475 1.909 0.265 C30 O8B 17 O8B N34 N34 N 0 1 Y N N 29.571 78.929 9.177 3.753 1.578 0.359 N34 O8B 18 O8B C31 C31 C 0 1 Y N N 30.609 77.117 8.589 1.808 0.691 -0.219 C31 O8B 19 O8B N32 N32 N 0 1 Y N N 30.108 77.786 7.544 2.781 -0.198 -0.346 N32 O8B 20 O8B N33 N33 N 0 1 Y N N 29.551 78.819 7.925 3.893 0.349 0.002 N33 O8B 21 O8B C35 C35 C 0 1 Y N N 28.934 79.681 7.072 5.124 -0.318 -0.016 C35 O8B 22 O8B C36 C36 C 0 1 Y N N 28.887 79.344 5.719 5.193 -1.641 -0.431 C36 O8B 23 O8B C38 C38 C 0 1 Y N N 28.277 80.176 4.799 6.409 -2.296 -0.447 C38 O8B 24 O8B C40 C40 C 0 1 Y N N 27.665 81.366 5.227 7.557 -1.636 -0.050 C40 O8B 25 O8B C45 C45 C 0 1 N N N 27.022 82.247 4.146 8.882 -2.354 -0.069 C45 O8B 26 O8B C41 C41 C 0 1 Y N N 27.676 81.736 6.580 7.492 -0.318 0.363 C41 O8B 27 O8B C43 C43 C 0 1 Y N N 28.330 80.887 7.502 6.280 0.345 0.376 C43 O8B 28 O8B H11 H11 H 0 1 N N N 30.987 71.524 13.576 -5.274 -3.533 -0.175 H11 O8B 29 O8B H11A H11A H 0 0 N N N 32.251 71.617 14.849 -4.650 -2.615 1.217 H11A O8B 30 O8B H11B H11B H 0 0 N N N 32.420 72.582 13.344 -6.117 -3.608 1.391 H11B O8B 31 O8B H01 H01 H 0 1 N N N 32.714 69.181 14.819 -8.240 -2.856 0.484 H01 O8B 32 O8B H03 H03 H 0 1 N N N 33.974 67.323 13.738 -9.623 -0.928 -0.168 H03 O8B 33 O8B H05 H05 H 0 1 N N N 34.741 67.577 11.379 -8.563 1.228 -0.702 H05 O8B 34 O8B H07 H07 H 0 1 N N N 34.350 69.722 10.194 -6.116 1.460 -0.587 H07 O8B 35 O8B H16 H16 H 0 1 N N N 34.645 72.346 9.981 -4.167 1.092 -1.268 H16 O8B 36 O8B H16A H16A H 0 0 N N N 33.373 71.356 9.197 -4.295 1.585 0.437 H16A O8B 37 O8B HN20 HN20 H 0 0 N N N 32.517 74.117 11.266 -2.091 2.684 -0.713 HN20 O8B 38 O8B H24 H24 H 0 1 N N N 31.633 75.344 7.889 -0.095 -0.167 -0.779 H24 O8B 39 O8B H28 H28 H 0 1 N N N 31.577 75.962 12.139 -0.226 3.910 0.465 H28 O8B 40 O8B H26 H26 H 0 1 N N N 30.355 78.069 11.825 2.170 3.967 0.851 H26 O8B 41 O8B H36 H36 H 0 1 N N N 29.334 78.419 5.385 4.296 -2.158 -0.740 H36 O8B 42 O8B H38 H38 H 0 1 N N N 28.271 79.911 3.752 6.462 -3.326 -0.770 H38 O8B 43 O8B H45 H45 H 0 1 N N N 25.968 81.960 4.018 9.356 -2.216 -1.040 H45 O8B 44 O8B H45A H45A H 0 0 N N N 27.080 83.302 4.451 9.526 -1.948 0.711 H45A O8B 45 O8B H45B H45B H 0 0 N N N 27.557 82.110 3.195 8.721 -3.417 0.109 H45B O8B 46 O8B H41 H41 H 0 1 N N N 27.197 82.646 6.909 8.391 0.195 0.672 H41 O8B 47 O8B H43 H43 H 0 1 N N N 28.369 81.161 8.546 6.231 1.375 0.695 H43 O8B 48 # 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 O8B C10 C11 SING N N 1 O8B C11 H11 SING N N 2 O8B C11 H11A SING N N 3 O8B C11 H11B SING N N 4 O8B C09 C10 DOUB Y N 5 O8B C10 C01 SING Y N 6 O8B C03 C01 DOUB Y N 7 O8B C01 H01 SING N N 8 O8B C05 C03 SING Y N 9 O8B C03 H03 SING N N 10 O8B C07 C05 DOUB Y N 11 O8B C05 H05 SING N N 12 O8B C07 C09 SING Y N 13 O8B C07 H07 SING N N 14 O8B O15 C09 SING N N 15 O8B C16 O15 SING N N 16 O8B C19 C16 SING N N 17 O8B C16 H16 SING N N 18 O8B C16 H16A SING N N 19 O8B O22 C19 DOUB N N 20 O8B C19 N20 SING N N 21 O8B C23 N20 SING N N 22 O8B N20 HN20 SING N N 23 O8B C24 C23 DOUB Y N 24 O8B C23 C28 SING Y N 25 O8B C31 C24 SING Y N 26 O8B C24 H24 SING N N 27 O8B C26 C28 DOUB Y N 28 O8B C28 H28 SING N N 29 O8B C30 C26 SING Y N 30 O8B C26 H26 SING N N 31 O8B C31 C30 SING Y N 32 O8B N34 C30 DOUB Y N 33 O8B N33 N34 SING Y N 34 O8B N32 C31 DOUB Y N 35 O8B N32 N33 SING Y N 36 O8B C35 N33 SING Y N 37 O8B C36 C35 DOUB Y N 38 O8B C35 C43 SING Y N 39 O8B C38 C36 SING Y N 40 O8B C36 H36 SING N N 41 O8B C38 C40 DOUB Y N 42 O8B C38 H38 SING N N 43 O8B C45 C40 SING N N 44 O8B C40 C41 SING Y N 45 O8B C45 H45 SING N N 46 O8B C45 H45A SING N N 47 O8B C45 H45B SING N N 48 O8B C41 C43 DOUB Y N 49 O8B C41 H41 SING N N 50 O8B C43 H43 SING N N 51 # 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 O8B SMILES ACDLabs 12.01 "O=C(Nc1ccc2nn(nc2c1)c3ccc(cc3)C)COc4ccccc4C" O8B SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2" O8B SMILES CACTVS 3.370 "Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2" O8B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4ccccc4C" O8B SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4ccccc4C" O8B InChI InChI 1.03 "InChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27)" O8B InChIKey InChI 1.03 LKAZLKLHUAIYCE-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 O8B "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide" O8B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(2-methylphenoxy)-N-[2-(4-methylphenyl)benzotriazol-5-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O8B "Create component" 2011-01-06 RCSB O8B "Modify aromatic_flag" 2011-06-04 RCSB O8B "Modify descriptor" 2011-06-04 RCSB #