data_3OO # _chem_comp.id 3OO _chem_comp.name "3-bromo-N-[3-(tert-butylamino)propyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-30 _chem_comp.pdbx_modified_date 2014-10-10 _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 313.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OO _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 4RG2 _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 3OO BR BR BR 0 0 N N N -14.245 -14.886 -11.317 4.245 1.855 -0.002 BR 3OO 1 3OO C12 C12 C 0 1 Y N N -15.678 -13.922 -12.130 3.666 0.055 -0.004 C12 3OO 2 3OO C11 C11 C 0 1 Y N N -16.534 -14.586 -12.982 4.597 -0.970 -0.000 C11 3OO 3 3OO C10 C10 C 0 1 Y N N -17.549 -13.875 -13.602 4.181 -2.290 0.004 C10 3OO 4 3OO C9 C9 C 0 1 Y N N -17.707 -12.521 -13.363 2.836 -2.592 0.004 C9 3OO 5 3OO C13 C13 C 0 1 Y N N -15.821 -12.570 -11.867 2.316 -0.235 -0.003 C13 3OO 6 3OO C8 C8 C 0 1 Y N N -16.851 -11.859 -12.487 1.891 -1.564 0.001 C8 3OO 7 3OO C7 C7 C 0 1 N N N -17.057 -10.394 -12.263 0.448 -1.882 0.002 C7 3OO 8 3OO O O O 0 1 N N N -18.153 -9.958 -11.857 0.080 -3.041 0.004 O 3OO 9 3OO N1 N1 N 0 1 N N N -16.027 -9.607 -12.599 -0.461 -0.887 -0.001 N1 3OO 10 3OO C6 C6 C 0 1 N N N -16.034 -8.157 -12.455 -1.892 -1.202 -0.001 C6 3OO 11 3OO C5 C5 C 0 1 N N N -15.192 -7.668 -11.289 -2.700 0.097 -0.005 C5 3OO 12 3OO C4 C4 C 0 1 N N N -13.713 -8.028 -11.322 -4.194 -0.231 -0.005 C4 3OO 13 3OO N N N 0 1 N N N -13.425 -9.450 -11.095 -4.970 1.016 -0.008 N 3OO 14 3OO C1 C1 C 0 1 N N N -12.097 -9.800 -10.483 -6.413 0.739 -0.008 C1 3OO 15 3OO C3 C3 C 0 1 N N N -10.972 -9.136 -11.269 -6.777 -0.069 -1.255 C3 3OO 16 3OO C2 C2 C 0 1 N N N -12.029 -9.393 -9.019 -6.778 -0.063 1.243 C2 3OO 17 3OO C C C 0 1 N N N -11.974 -11.311 -10.597 -7.186 2.059 -0.012 C 3OO 18 3OO H1 H1 H 0 1 N N N -16.416 -15.644 -13.164 5.652 -0.738 -0.001 H1 3OO 19 3OO H2 H2 H 0 1 N N N -18.222 -14.382 -14.277 4.912 -3.085 0.006 H2 3OO 20 3OO H3 H3 H 0 1 N N N -18.497 -11.976 -13.858 2.513 -3.623 0.007 H3 3OO 21 3OO H4 H4 H 0 1 N N N -15.144 -12.071 -11.190 1.591 0.565 -0.001 H4 3OO 22 3OO H5 H5 H 0 1 N N N -15.205 -10.039 -12.970 -0.168 0.038 -0.004 H5 3OO 23 3OO H6 H6 H 0 1 N N N -15.641 -7.712 -13.381 -2.136 -1.784 -0.890 H6 3OO 24 3OO H7 H7 H 0 1 N N N -17.072 -7.826 -12.300 -2.137 -1.779 0.890 H7 3OO 25 3OO H8 H8 H 0 1 N N N -15.269 -6.571 -11.258 -2.456 0.680 0.884 H8 3OO 26 3OO H9 H9 H 0 1 N N N -15.619 -8.091 -10.368 -2.455 0.675 -0.896 H9 3OO 27 3OO H10 H10 H 0 1 N N N -13.314 -7.750 -12.309 -4.439 -0.813 -0.893 H10 3OO 28 3OO H11 H11 H 0 1 N N N -13.201 -7.445 -10.542 -4.439 -0.809 0.887 H11 3OO 29 3OO H12 H12 H 0 1 N N N -14.137 -9.807 -10.490 -4.715 1.603 0.772 H12 3OO 30 3OO H14 H14 H 0 1 N N N -10.004 -9.396 -10.816 -6.226 -1.010 -1.253 H14 3OO 31 3OO H15 H15 H 0 1 N N N -10.995 -9.488 -12.311 -7.847 -0.275 -1.255 H15 3OO 32 3OO H16 H16 H 0 1 N N N -11.105 -8.044 -11.248 -6.517 0.502 -2.147 H16 3OO 33 3OO H17 H17 H 0 1 N N N -12.845 -9.879 -8.465 -6.519 0.513 2.132 H17 3OO 34 3OO H18 H18 H 0 1 N N N -11.063 -9.705 -8.596 -7.849 -0.268 1.243 H18 3OO 35 3OO H19 H19 H 0 1 N N N -12.130 -8.301 -8.937 -6.227 -1.003 1.246 H19 3OO 36 3OO H20 H20 H 0 1 N N N -12.786 -11.789 -10.030 -6.926 2.630 -0.903 H20 3OO 37 3OO H21 H21 H 0 1 N N N -12.043 -11.606 -11.655 -8.257 1.853 -0.012 H21 3OO 38 3OO H22 H22 H 0 1 N N N -11.004 -11.632 -10.189 -6.927 2.635 0.877 H22 3OO 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 3OO C10 C9 DOUB Y N 1 3OO C10 C11 SING Y N 2 3OO C9 C8 SING Y N 3 3OO C11 C12 DOUB Y N 4 3OO N1 C6 SING N N 5 3OO N1 C7 SING N N 6 3OO C8 C7 SING N N 7 3OO C8 C13 DOUB Y N 8 3OO C6 C5 SING N N 9 3OO C7 O DOUB N N 10 3OO C12 C13 SING Y N 11 3OO C12 BR SING N N 12 3OO C4 C5 SING N N 13 3OO C4 N SING N N 14 3OO C3 C1 SING N N 15 3OO N C1 SING N N 16 3OO C C1 SING N N 17 3OO C1 C2 SING N N 18 3OO C11 H1 SING N N 19 3OO C10 H2 SING N N 20 3OO C9 H3 SING N N 21 3OO C13 H4 SING N N 22 3OO N1 H5 SING N N 23 3OO C6 H6 SING N N 24 3OO C6 H7 SING N N 25 3OO C5 H8 SING N N 26 3OO C5 H9 SING N N 27 3OO C4 H10 SING N N 28 3OO C4 H11 SING N N 29 3OO N H12 SING N N 30 3OO C3 H14 SING N N 31 3OO C3 H15 SING N N 32 3OO C3 H16 SING N N 33 3OO C2 H17 SING N N 34 3OO C2 H18 SING N N 35 3OO C2 H19 SING N N 36 3OO C H20 SING N N 37 3OO C H21 SING N N 38 3OO C H22 SING N N 39 # 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 3OO SMILES ACDLabs 12.01 "O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C" 3OO InChI InChI 1.03 "InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)" 3OO InChIKey InChI 1.03 XUFUVCIZFNREBI-UHFFFAOYSA-N 3OO SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NCCCNC(=O)c1cccc(Br)c1" 3OO SMILES CACTVS 3.385 "CC(C)(C)NCCCNC(=O)c1cccc(Br)c1" 3OO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)NCCCNC(=O)c1cccc(c1)Br" 3OO SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)NCCCNC(=O)c1cccc(c1)Br" # 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 3OO "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-N-[3-(tert-butylamino)propyl]benzamide" 3OO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-bromanyl-N-[3-(tert-butylamino)propyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3OO "Create component" 2014-09-30 RCSB 3OO "Initial release" 2014-10-15 RCSB #