data_RB7 # _chem_comp.id RB7 _chem_comp.name "N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 Br N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 306.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RB7 _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 5RC4 _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 RB7 C4 C1 C 0 1 Y N N 25.031 2.521 60.672 -1.292 1.335 -0.723 C4 RB7 1 RB7 C5 C2 C 0 1 Y N N 23.744 2.032 60.711 -2.614 1.371 -0.319 C5 RB7 2 RB7 C6 C3 C 0 1 Y N N 23.483 0.781 60.218 -3.299 0.192 -0.090 C6 RB7 3 RB7 C7 C4 C 0 1 N N N 27.449 2.357 60.094 0.783 0.082 -1.345 C7 RB7 4 RB7 C8 C5 C 0 1 N N N 26.794 4.375 58.864 3.071 0.045 -0.557 C8 RB7 5 RB7 C9 C6 C 0 1 N N N 27.070 5.238 57.641 3.948 0.047 0.697 C9 RB7 6 RB7 C10 C7 C 0 1 N N N 26.618 7.459 56.137 6.531 0.010 1.823 C10 RB7 7 RB7 O1 O1 O 0 1 N N N 26.107 7.386 58.662 5.956 -1.242 -0.425 O1 RB7 8 RB7 S S1 S 0 1 N N N 25.997 6.571 57.484 5.696 0.001 0.213 S RB7 9 RB7 O O2 O 0 1 N N N 24.694 6.074 57.160 6.009 1.209 -0.467 O RB7 10 RB7 N N1 N 0 1 N N N 27.659 3.169 58.881 1.656 0.083 -0.164 N RB7 11 RB7 C3 C8 C 0 1 Y N N 26.064 1.767 60.140 -0.658 0.120 -0.905 C3 RB7 12 RB7 C2 C9 C 0 1 Y N N 25.773 0.496 59.663 -1.345 -1.059 -0.682 C2 RB7 13 RB7 BR BR1 BR 0 0 N N N 21.688 0.156 60.325 -5.107 0.241 0.462 BR RB7 14 RB7 C1 C10 C 0 1 Y N N 24.478 -0.033 59.686 -2.662 -1.023 -0.267 C1 RB7 15 RB7 C C11 C 0 1 N N N 24.228 -1.437 59.205 -3.411 -2.309 -0.023 C RB7 16 RB7 H1 H1 H 0 1 N N N 25.238 3.507 61.062 -0.757 2.256 -0.901 H1 RB7 17 RB7 H2 H2 H 0 1 N N N 22.947 2.630 61.127 -3.111 2.320 -0.181 H2 RB7 18 RB7 H3 H3 H 0 1 N N N 28.185 1.539 60.107 0.999 0.957 -1.958 H3 RB7 19 RB7 H4 H4 H 0 1 N N N 27.594 2.995 60.979 0.960 -0.822 -1.928 H4 RB7 20 RB7 H5 H5 H 0 1 N N N 26.987 4.967 59.771 3.303 0.920 -1.164 H5 RB7 21 RB7 H6 H6 H 0 1 N N N 25.740 4.060 58.849 3.265 -0.859 -1.133 H6 RB7 22 RB7 H7 H7 H 0 1 N N N 26.977 4.609 56.743 3.755 0.952 1.274 H7 RB7 23 RB7 H8 H8 H 0 1 N N N 28.097 5.625 57.713 3.716 -0.827 1.305 H8 RB7 24 RB7 H9 H9 H 0 1 N N N 27.619 7.843 56.381 6.223 -0.863 2.398 H9 RB7 25 RB7 H10 H10 H 0 1 N N N 26.683 6.798 55.260 7.610 -0.016 1.673 H10 RB7 26 RB7 H11 H11 H 0 1 N N N 25.947 8.301 55.912 6.262 0.916 2.367 H11 RB7 27 RB7 H12 H12 H 0 1 N N N 27.450 2.610 58.078 1.431 -0.683 0.452 H12 RB7 28 RB7 H14 H14 H 0 1 N N N 26.574 -0.105 59.260 -0.847 -2.007 -0.819 H14 RB7 29 RB7 H15 H15 H 0 1 N N N 24.352 -2.140 60.042 -3.282 -2.612 1.016 H15 RB7 30 RB7 H16 H16 H 0 1 N N N 23.203 -1.513 58.812 -4.470 -2.157 -0.229 H16 RB7 31 RB7 H17 H17 H 0 1 N N N 24.945 -1.685 58.409 -3.020 -3.086 -0.680 H17 RB7 32 # # 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 RB7 C10 S SING N N 1 RB7 O S DOUB N N 2 RB7 S C9 SING N N 3 RB7 S O1 DOUB N N 4 RB7 C9 C8 SING N N 5 RB7 C8 N SING N N 6 RB7 N C7 SING N N 7 RB7 C C1 SING N N 8 RB7 C2 C1 DOUB Y N 9 RB7 C2 C3 SING Y N 10 RB7 C1 C6 SING Y N 11 RB7 C7 C3 SING N N 12 RB7 C3 C4 DOUB Y N 13 RB7 C6 BR SING N N 14 RB7 C6 C5 DOUB Y N 15 RB7 C4 C5 SING Y N 16 RB7 C4 H1 SING N N 17 RB7 C5 H2 SING N N 18 RB7 C7 H3 SING N N 19 RB7 C7 H4 SING N N 20 RB7 C8 H5 SING N N 21 RB7 C8 H6 SING N N 22 RB7 C9 H7 SING N N 23 RB7 C9 H8 SING N N 24 RB7 C10 H9 SING N N 25 RB7 C10 H10 SING N N 26 RB7 C10 H11 SING N N 27 RB7 N H12 SING N N 28 RB7 C2 H14 SING N N 29 RB7 C H15 SING N N 30 RB7 C H16 SING N N 31 RB7 C H17 SING N N 32 # # 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 RB7 SMILES ACDLabs 12.01 "c1cc(Br)c(cc1CNCCS(C)(=O)=O)C" RB7 InChI InChI 1.03 "InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3" RB7 InChIKey InChI 1.03 ODRAFWBQWMPBEH-UHFFFAOYSA-N RB7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CNCC[S](C)(=O)=O)ccc1Br" RB7 SMILES CACTVS 3.385 "Cc1cc(CNCC[S](C)(=O)=O)ccc1Br" RB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1Br)CNCCS(=O)(=O)C" RB7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1Br)CNCCS(=O)(=O)C" # # 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 RB7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine" RB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-bromanyl-3-methyl-phenyl)methyl]-2-methylsulfonyl-ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RB7 "Create component" 2020-02-10 RCSB RB7 "Modify model coordinates code" 2020-03-19 RCSB RB7 "Initial release" 2020-06-03 RCSB ##