data_R03 # _chem_comp.id R03 _chem_comp.name "ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 Br N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-24 _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 456.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R03 _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 1H39 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R03 C3A C3A C 0 1 N N N 62.890 69.374 58.587 2.774 -0.962 -12.389 C3A R03 1 R03 C2A C2A C 0 1 N N N 61.993 69.462 59.579 2.523 0.017 -11.557 C2A R03 2 R03 C1A C1A C 0 1 N N N 61.519 70.779 60.167 1.256 0.007 -10.741 C1A R03 3 R03 N1 N1 N 0 1 N N S 62.528 71.407 61.070 1.595 0.008 -9.311 N1 R03 4 R03 C1B C1B C 0 1 N N N 62.300 71.092 62.511 0.323 -0.001 -8.576 C1B R03 5 R03 C2B C2B C 0 1 N N N 63.156 69.923 63.073 0.603 -0.001 -7.072 C2B R03 6 R03 C3B C3B C 0 1 N N N 63.975 70.364 64.316 -0.721 -0.011 -6.307 C3B R03 7 R03 C4B C4B C 0 1 N N N 63.217 70.049 65.641 -0.441 -0.011 -4.802 C4B R03 8 R03 C5B C5B C 0 1 N N N 63.932 68.946 66.470 -1.765 -0.021 -4.037 C5B R03 9 R03 C6B C6B C 0 1 N N N 65.138 69.508 67.264 -1.485 -0.021 -2.533 C6B R03 10 R03 O O O 0 1 N N N 64.659 70.038 68.519 -2.722 -0.031 -1.818 O R03 11 R03 C6C C6C C 0 1 Y N N 65.633 70.675 69.306 -2.412 -0.030 -0.495 C6C R03 12 R03 C7C C7C C 0 1 Y N N 66.459 69.906 70.189 -3.422 -0.032 0.445 C7C R03 13 R03 C7P C7P C 0 1 Y N N 67.436 70.599 70.972 -3.102 -0.037 1.801 C7P R03 14 R03 N1C N1C N 0 1 Y N N 68.312 70.101 71.858 -3.852 -0.044 2.949 N1C R03 15 R03 N2C N2C N 0 1 Y N N 68.963 71.058 72.297 -2.998 -0.039 4.057 N2C R03 16 R03 C3C C3C C 0 1 Y N N 68.608 72.236 71.776 -1.749 -0.030 3.660 C3C R03 17 R03 C3P C3P C 0 1 Y N N 67.576 71.997 70.872 -1.751 -0.028 2.193 C3P R03 18 R03 C4C C4C C 0 1 Y N N 66.764 72.781 70.002 -0.744 -0.019 1.224 C4C R03 19 R03 C5C C5C C 0 1 Y N N 65.788 72.095 69.219 -1.075 -0.020 -0.098 C5C R03 20 R03 C1D C1D C 0 1 Y N N 69.249 73.568 72.139 -0.552 -0.023 4.534 C1D R03 21 R03 C6D C6D C 0 1 Y N N 70.566 73.880 71.687 -0.538 0.750 5.694 C6D R03 22 R03 C5D C5D C 0 1 Y N N 71.180 75.122 72.026 0.578 0.752 6.505 C5D R03 23 R03 C4D C4D C 0 1 Y N N 70.480 76.069 72.827 1.682 -0.011 6.168 C4D R03 24 R03 C3D C3D C 0 1 Y N N 69.158 75.764 73.282 1.673 -0.781 5.018 C3D R03 25 R03 C2D C2D C 0 1 Y N N 68.545 74.518 72.939 0.560 -0.794 4.203 C2D R03 26 R03 BR27 BR27 BR 0 0 N N N 71.290 77.687 73.279 3.209 -0.002 7.284 BR27 R03 27 R03 C1E C1E C 0 1 N N N 68.478 68.697 72.241 -5.316 -0.055 3.007 C1E R03 28 R03 C1F C1F C 0 1 N N N 62.531 72.887 60.885 2.235 1.300 -9.030 C1F R03 29 R03 H3A1 1H3A H 0 0 N N N 63.234 68.417 58.160 3.682 -0.954 -12.974 H3A1 R03 30 R03 H3A2 2H3A H 0 0 N N N 63.306 70.309 58.176 2.073 -1.777 -12.491 H3A2 R03 31 R03 H2A H2A H 0 1 N N N 61.577 68.527 59.990 3.224 0.832 -11.455 H2A R03 32 R03 H1A1 1H1A H 0 0 N N N 60.541 70.655 60.687 0.679 -0.886 -10.977 H1A1 R03 33 R03 H1A2 2H1A H 0 0 N N N 61.208 71.486 59.363 0.666 0.893 -10.975 H1A2 R03 34 R03 H1B1 1H1B H 0 0 N N N 61.217 70.899 62.696 -0.254 0.884 -8.838 H1B1 R03 35 R03 H1B2 2H1B H 0 0 N N N 62.444 72.007 63.132 -0.241 -0.895 -8.840 H1B2 R03 36 R03 H2B1 1H2B H 0 0 N N N 63.813 69.484 62.286 1.181 -0.887 -6.810 H2B1 R03 37 R03 H2B2 2H2B H 0 0 N N N 62.529 69.028 63.294 1.168 0.892 -6.808 H2B2 R03 38 R03 H3B1 1H3B H 0 0 N N N 64.261 71.440 64.255 -1.299 0.874 -6.569 H3B1 R03 39 R03 H3B2 2H3B H 0 0 N N N 64.995 69.914 64.313 -1.286 -0.905 -6.571 H3B2 R03 40 R03 H4B1 1H4B H 0 0 N N N 62.152 69.783 65.445 0.137 -0.897 -4.540 H4B1 R03 41 R03 H4B2 2H4B H 0 0 N N N 63.058 70.972 66.246 0.124 0.882 -4.538 H4B2 R03 42 R03 H5B1 1H5B H 0 0 N N N 64.236 68.088 65.826 -2.343 0.864 -4.299 H5B1 R03 43 R03 H5B2 2H5B H 0 0 N N N 63.216 68.416 67.142 -2.330 -0.915 -4.301 H5B2 R03 44 R03 H6B1 1H6B H 0 0 N N N 65.722 70.257 66.680 -0.907 -0.907 -2.271 H6B1 R03 45 R03 H6B2 2H6B H 0 0 N N N 65.948 68.754 67.401 -0.920 0.872 -2.269 H6B2 R03 46 R03 H7C H7C H 0 1 N N N 66.345 68.811 70.263 -4.455 -0.039 0.132 H7C R03 47 R03 H4C H4C H 0 1 N N N 66.885 73.875 69.936 0.293 -0.013 1.523 H4C R03 48 R03 H5C H5C H 0 1 N N N 65.142 72.670 68.535 -0.295 -0.014 -0.845 H5C R03 49 R03 H6D H6D H 0 1 N N N 71.116 73.152 71.068 -1.399 1.346 5.958 H6D R03 50 R03 H5D H5D H 0 1 N N N 72.198 75.349 71.667 0.591 1.351 7.403 H5D R03 51 R03 H3D H3D H 0 1 N N N 68.609 76.494 73.900 2.537 -1.374 4.760 H3D R03 52 R03 H2D H2D H 0 1 N N N 67.526 74.290 73.294 0.554 -1.395 3.306 H2D R03 53 R03 H1E1 1H1E H 0 0 N N N 69.206 68.283 72.977 -5.671 -1.085 3.020 H1E1 R03 54 R03 H1E2 2H1E H 0 0 N N N 68.647 68.137 71.292 -5.648 0.455 3.911 H1E2 R03 55 R03 H1E3 3H1E H 0 0 N N N 67.472 68.347 72.572 -5.717 0.456 2.132 H1E3 R03 56 R03 H1F1 1H1F H 0 0 N N N 63.285 73.356 61.560 3.188 1.356 -9.556 H1F1 R03 57 R03 H1F2 2H1F H 0 0 N N N 61.516 73.327 61.024 1.586 2.108 -9.367 H1F2 R03 58 R03 H1F3 3H1F H 0 0 N N N 62.689 73.174 59.819 2.406 1.395 -7.958 H1F3 R03 59 # 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 R03 C3A C2A DOUB N N 1 R03 C3A H3A1 SING N N 2 R03 C3A H3A2 SING N N 3 R03 C2A C1A SING N N 4 R03 C2A H2A SING N N 5 R03 C1A N1 SING N N 6 R03 C1A H1A1 SING N N 7 R03 C1A H1A2 SING N N 8 R03 N1 C1B SING N N 9 R03 N1 C1F SING N N 10 R03 C1B C2B SING N N 11 R03 C1B H1B1 SING N N 12 R03 C1B H1B2 SING N N 13 R03 C2B C3B SING N N 14 R03 C2B H2B1 SING N N 15 R03 C2B H2B2 SING N N 16 R03 C3B C4B SING N N 17 R03 C3B H3B1 SING N N 18 R03 C3B H3B2 SING N N 19 R03 C4B C5B SING N N 20 R03 C4B H4B1 SING N N 21 R03 C4B H4B2 SING N N 22 R03 C5B C6B SING N N 23 R03 C5B H5B1 SING N N 24 R03 C5B H5B2 SING N N 25 R03 C6B O SING N N 26 R03 C6B H6B1 SING N N 27 R03 C6B H6B2 SING N N 28 R03 O C6C SING N N 29 R03 C6C C7C DOUB Y N 30 R03 C6C C5C SING Y N 31 R03 C7C C7P SING Y N 32 R03 C7C H7C SING N N 33 R03 C7P N1C SING Y N 34 R03 C7P C3P DOUB Y N 35 R03 N1C N2C SING Y N 36 R03 N1C C1E SING N N 37 R03 N2C C3C DOUB Y N 38 R03 C3C C3P SING Y N 39 R03 C3C C1D SING Y N 40 R03 C3P C4C SING Y N 41 R03 C4C C5C DOUB Y N 42 R03 C4C H4C SING N N 43 R03 C5C H5C SING N N 44 R03 C1D C6D DOUB Y N 45 R03 C1D C2D SING Y N 46 R03 C6D C5D SING Y N 47 R03 C6D H6D SING N N 48 R03 C5D C4D DOUB Y N 49 R03 C5D H5D SING N N 50 R03 C4D C3D SING Y N 51 R03 C4D BR27 SING N N 52 R03 C3D C2D DOUB Y N 53 R03 C3D H3D SING N N 54 R03 C2D H2D SING N N 55 R03 C1E H1E1 SING N N 56 R03 C1E H1E2 SING N N 57 R03 C1E H1E3 SING N N 58 R03 C1F H1F1 SING N N 59 R03 C1F H1F2 SING N N 60 R03 C1F H1F3 SING N N 61 # 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 R03 SMILES ACDLabs 10.04 "Brc3ccc(c2nn(c1cc(OCCCCCCN(C\C=C)C)ccc12)C)cc3" R03 SMILES_CANONICAL CACTVS 3.341 "CN(CCCCCCOc1ccc2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C" R03 SMILES CACTVS 3.341 "CN(CCCCCCOc1ccc2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C" R03 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OCCCCCC[N@](C)CC=C" R03 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OCCCCCCN(C)CC=C" R03 InChI InChI 1.03 "InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3" R03 InChIKey InChI 1.03 FNZKIJOTNKEJBF-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 R03 "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine" R03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[3-(4-bromophenyl)-1-methyl-indazol-6-yl]oxy-N-methyl-N-prop-2-enyl-hexan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R03 "Create component" 2002-08-24 EBI R03 "Modify aromatic_flag" 2011-06-04 RCSB R03 "Modify descriptor" 2011-06-04 RCSB #