data_B95 # _chem_comp.id B95 _chem_comp.name "N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-10 _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 374.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B95 _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 3KKU _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 B95 OAA OAA O 0 1 N N N -5.542 -36.431 -0.090 0.303 -0.623 0.052 OAA B95 1 B95 BRAB BRAB BR 0 0 N N N -0.127 -36.607 0.381 4.768 -1.922 0.170 BRAB B95 2 B95 CAC CAC C 0 1 Y N N -0.666 -39.306 3.462 6.587 1.788 -0.125 CAC B95 3 B95 CAD CAD C 0 1 Y N N -1.879 -38.891 4.008 5.518 2.661 -0.213 CAD B95 4 B95 CAE CAE C 0 1 Y N N -5.166 -39.169 7.419 -8.678 -0.836 0.562 CAE B95 5 B95 CAF CAF C 0 1 Y N N -5.896 -38.204 8.100 -8.264 -1.611 -0.512 CAF B95 6 B95 CAG CAG C 0 1 Y N N -0.123 -38.596 2.399 6.364 0.428 -0.012 CAG B95 7 B95 CAH CAH C 0 1 Y N N -2.591 -37.814 3.498 4.224 2.177 -0.180 CAH B95 8 B95 CAI CAI C 0 1 Y N N -5.210 -39.253 6.034 -7.848 0.133 1.084 CAI B95 9 B95 CAJ CAJ C 0 1 Y N N -6.694 -37.301 7.420 -7.029 -1.432 -1.067 CAJ B95 10 B95 CAK CAK C 0 1 N N N -6.789 -35.397 2.184 -2.095 0.603 -0.055 CAK B95 11 B95 CAL CAL C 0 1 N N N -7.611 -36.611 2.585 -3.226 1.630 -0.144 CAL B95 12 B95 CAM CAM C 0 1 N N N -3.361 -36.233 0.697 1.670 1.295 -0.106 CAM B95 13 B95 NAN NAN N 0 1 Y N N -6.226 -38.187 4.010 -5.545 1.192 0.805 NAN B95 14 B95 NAO NAO N 0 1 N N N -5.362 -35.664 2.016 -0.804 1.293 -0.111 NAO B95 15 B95 NAP NAP N 0 1 Y N N -7.366 -36.642 5.099 -4.914 -0.052 -0.872 NAP B95 16 B95 OAQ OAQ O 0 1 N N N -2.720 -36.036 1.927 2.726 0.336 -0.023 OAQ B95 17 B95 CAR CAR C 0 1 N N N -4.842 -36.101 0.856 0.341 0.585 -0.049 CAR B95 18 B95 CAS CAS C 0 1 Y N N -0.835 -37.509 1.883 5.072 -0.062 0.015 CAS B95 19 B95 CAT CAT C 0 1 Y N N -7.067 -37.142 3.872 -4.555 0.921 -0.087 CAT B95 20 B95 CAU CAU C 0 1 Y N N -2.052 -37.119 2.437 3.997 0.814 -0.060 CAU B95 21 B95 CAV CAV C 0 1 Y N N -6.000 -38.350 5.336 -6.591 0.333 0.531 CAV B95 22 B95 CAW CAW C 0 1 Y N N -6.720 -37.378 6.028 -6.168 -0.460 -0.550 CAW B95 23 B95 HAC HAC H 0 1 N N N -0.154 -40.169 3.861 7.597 2.168 -0.151 HAC B95 24 B95 HAD HAD H 0 1 N N N -2.279 -39.426 4.857 5.694 3.722 -0.305 HAD B95 25 B95 HAE HAE H 0 1 N N N -4.555 -39.865 7.975 -9.658 -0.991 0.989 HAE B95 26 B95 HAF HAF H 0 1 N N N -5.840 -38.157 9.178 -8.926 -2.364 -0.914 HAF B95 27 B95 HAG HAG H 0 1 N N N 0.831 -38.878 1.979 7.201 -0.252 0.056 HAG B95 28 B95 HAH HAH H 0 1 N N N -3.542 -37.528 3.922 3.390 2.860 -0.248 HAH B95 29 B95 HAI HAI H 0 1 N N N -4.641 -40.006 5.510 -8.175 0.733 1.920 HAI B95 30 B95 HAJ HAJ H 0 1 N N N -7.277 -36.562 7.949 -6.717 -2.041 -1.902 HAJ B95 31 B95 HAK HAK H 0 1 N N N -6.900 -34.639 2.973 -2.175 0.056 0.884 HAK B95 32 B95 HAKA HAKA H 0 0 N N N -7.179 -35.028 1.224 -2.171 -0.093 -0.890 HAKA B95 33 B95 HAL HAL H 0 1 N N N -8.664 -36.323 2.715 -3.150 2.327 0.691 HAL B95 34 B95 HALA HALA H 0 0 N N N -7.543 -37.383 1.804 -3.147 2.178 -1.083 HALA B95 35 B95 HAM HAM H 0 1 N N N -3.126 -37.241 0.324 1.745 1.992 0.729 HAM B95 36 B95 HAMA HAMA H 0 0 N N N -3.006 -35.479 -0.021 1.749 1.843 -1.045 HAMA B95 37 B95 HNAO HNAO H 0 0 N N N -4.750 -35.516 2.793 -0.773 2.259 -0.192 HNAO B95 38 B95 HNAN HNAN H 0 0 N N N -5.841 -38.739 3.271 -5.522 1.864 1.504 HNAN B95 39 # 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 B95 OAA CAR DOUB N N 1 B95 BRAB CAS SING N N 2 B95 CAG CAC DOUB Y N 3 B95 CAC CAD SING Y N 4 B95 CAC HAC SING N N 5 B95 CAH CAD DOUB Y N 6 B95 CAD HAD SING N N 7 B95 CAI CAE DOUB Y N 8 B95 CAE CAF SING Y N 9 B95 CAE HAE SING N N 10 B95 CAJ CAF DOUB Y N 11 B95 CAF HAF SING N N 12 B95 CAS CAG SING Y N 13 B95 CAG HAG SING N N 14 B95 CAU CAH SING Y N 15 B95 CAH HAH SING N N 16 B95 CAV CAI SING Y N 17 B95 CAI HAI SING N N 18 B95 CAW CAJ SING Y N 19 B95 CAJ HAJ SING N N 20 B95 NAO CAK SING N N 21 B95 CAK CAL SING N N 22 B95 CAK HAK SING N N 23 B95 CAK HAKA SING N N 24 B95 CAL CAT SING N N 25 B95 CAL HAL SING N N 26 B95 CAL HALA SING N N 27 B95 CAM CAR SING N N 28 B95 CAM OAQ SING N N 29 B95 CAM HAM SING N N 30 B95 CAM HAMA SING N N 31 B95 CAT NAN SING Y N 32 B95 NAN CAV SING Y N 33 B95 CAR NAO SING N N 34 B95 NAO HNAO SING N N 35 B95 CAT NAP DOUB Y N 36 B95 NAP CAW SING Y N 37 B95 OAQ CAU SING N N 38 B95 CAS CAU DOUB Y N 39 B95 CAV CAW DOUB Y N 40 B95 NAN HNAN SING N N 41 # 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 B95 SMILES_CANONICAL CACTVS 3.352 "Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2" B95 SMILES CACTVS 3.352 "Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2" B95 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br" B95 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br" B95 InChI InChI 1.03 "InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)" B95 InChIKey InChI 1.03 XWFRNTHGPRGCNS-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 B95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)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 B95 "Create component" 2009-11-10 RCSB B95 "Modify aromatic_flag" 2011-06-04 RCSB B95 "Modify descriptor" 2011-06-04 RCSB #