data_7MF # _chem_comp.id 7MF _chem_comp.name "[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-04-14 _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 349.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MF _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 5MFT _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 7MF C10 C1 C 0 1 Y N N -63.519 15.573 -2.564 -5.205 1.468 0.073 C10 7MF 1 7MF O2 O1 O 0 1 N N N -63.265 17.881 -7.897 -0.952 -1.646 -1.346 O2 7MF 2 7MF C11 C2 C 0 1 Y N N -63.544 14.639 -3.556 -4.519 1.658 -1.113 C11 7MF 3 7MF C12 C3 C 0 1 Y N N -64.302 14.853 -4.693 -3.141 1.591 -1.134 C12 7MF 4 7MF C15 C4 C 0 1 N N N -65.520 19.127 -9.432 1.532 -2.319 -0.060 C15 7MF 5 7MF C13 C5 C 0 1 N N N -66.794 18.878 -8.626 1.770 -1.195 0.953 C13 7MF 6 7MF C14 C6 C 0 1 N N N -65.026 18.557 -6.407 -1.117 -1.056 0.988 C14 7MF 7 7MF O1 O2 O 0 1 N N N -62.975 19.760 -6.694 -2.172 -3.026 0.080 O1 7MF 8 7MF C16 C7 C 0 1 N N N -63.934 18.980 -7.374 -1.014 -2.196 -0.028 C16 7MF 9 7MF C17 C8 C 0 1 N N S -64.427 19.820 -8.620 0.224 -3.033 0.221 C17 7MF 10 7MF C1 C9 C 0 1 Y N N -67.589 16.492 -8.231 1.810 1.121 -0.002 C1 7MF 11 7MF C2 C10 C 0 1 Y N N -67.554 15.285 -7.556 1.171 2.264 -0.454 C2 7MF 12 7MF C3 C11 C 0 1 Y N N -66.729 15.137 -6.466 -0.207 2.339 -0.442 C3 7MF 13 7MF C4 C12 C 0 1 Y N N -65.919 16.197 -6.049 -0.958 1.262 0.026 C4 7MF 14 7MF C5 C13 C 0 1 Y N N -65.921 17.393 -6.784 -0.304 0.116 0.478 C5 7MF 15 7MF C6 C14 C 0 1 Y N N -66.771 17.561 -7.884 1.062 0.051 0.461 C6 7MF 16 7MF C7 C15 C 0 1 Y N N -65.078 15.995 -4.832 -2.440 1.333 0.042 C7 7MF 17 7MF C8 C16 C 0 1 Y N N -65.103 16.896 -3.776 -3.136 1.144 1.234 C8 7MF 18 7MF C9 C17 C 0 1 Y N N -64.321 16.684 -2.655 -4.514 1.218 1.245 C9 7MF 19 7MF N1 N1 N 1 1 N N N -63.261 20.015 -9.519 0.156 -4.231 -0.627 N1 7MF 20 7MF BR1 BR1 BR 0 0 N N N -68.870 16.666 -9.615 3.698 1.021 -0.020 BR1 7MF 21 7MF H8 H1 H 0 1 N N N -62.871 15.440 -1.710 -6.284 1.521 0.085 H8 7MF 22 7MF H19 H2 H 0 1 N N N -62.945 17.337 -7.187 -1.754 -1.177 -1.615 H19 7MF 23 7MF H9 H3 H 0 1 N N N -62.971 13.729 -3.454 -5.064 1.857 -2.024 H9 7MF 24 7MF H10 H4 H 0 1 N N N -64.290 14.119 -5.485 -2.607 1.739 -2.061 H10 7MF 25 7MF H15 H5 H 0 1 N N N -65.134 18.160 -9.786 1.500 -1.895 -1.063 H15 7MF 26 7MF H16 H6 H 0 1 N N N -65.770 19.760 -10.296 2.352 -3.034 0.000 H16 7MF 27 7MF H12 H7 H 0 1 N N N -66.912 19.691 -7.895 1.368 -1.486 1.923 H12 7MF 28 7MF H11 H8 H 0 1 N N N -67.651 18.878 -9.315 2.839 -1.000 1.038 H11 7MF 29 7MF H14 H9 H 0 1 N N N -64.535 18.294 -5.459 -2.159 -0.757 1.100 H14 7MF 30 7MF H13 H10 H 0 1 N N N -65.678 19.430 -6.252 -0.725 -1.386 1.950 H13 7MF 31 7MF H18 H11 H 0 1 N N N -62.657 19.282 -5.937 -3.006 -2.561 -0.078 H18 7MF 32 7MF H17 H12 H 0 1 N N N -64.796 20.794 -8.266 0.221 -3.352 1.263 H17 7MF 33 7MF H4 H13 H 0 1 N N N -68.172 14.462 -7.884 1.753 3.099 -0.816 H4 7MF 34 7MF H5 H14 H 0 1 N N N -66.707 14.199 -5.931 -0.702 3.231 -0.795 H5 7MF 35 7MF H6 H15 H 0 1 N N N -65.737 17.768 -3.830 -2.598 0.943 2.149 H6 7MF 36 7MF H7 H16 H 0 1 N N N -64.341 17.398 -1.845 -5.055 1.071 2.168 H7 7MF 37 7MF H3 H17 H 0 1 N N N -62.524 20.468 -9.017 0.934 -4.838 -0.415 H3 7MF 38 7MF H2 H18 H 0 1 N N N -62.942 19.126 -9.849 -0.709 -4.719 -0.452 H2 7MF 39 7MF H1 H19 H 0 1 N N N -63.531 20.582 -10.297 0.199 -3.958 -1.598 H1 7MF 40 # 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 7MF BR1 C1 SING N N 1 7MF N1 C17 SING N N 2 7MF C15 C13 SING N N 3 7MF C15 C17 SING N N 4 7MF C13 C6 SING N N 5 7MF C17 C16 SING N N 6 7MF C1 C6 DOUB Y N 7 7MF C1 C2 SING Y N 8 7MF O2 C16 SING N N 9 7MF C6 C5 SING Y N 10 7MF C2 C3 DOUB Y N 11 7MF C16 O1 SING N N 12 7MF C16 C14 SING N N 13 7MF C5 C14 SING N N 14 7MF C5 C4 DOUB Y N 15 7MF C3 C4 SING Y N 16 7MF C4 C7 SING N N 17 7MF C7 C12 DOUB Y N 18 7MF C7 C8 SING Y N 19 7MF C12 C11 SING Y N 20 7MF C8 C9 DOUB Y N 21 7MF C11 C10 DOUB Y N 22 7MF C9 C10 SING Y N 23 7MF C10 H8 SING N N 24 7MF O2 H19 SING N N 25 7MF C11 H9 SING N N 26 7MF C12 H10 SING N N 27 7MF C15 H15 SING N N 28 7MF C15 H16 SING N N 29 7MF C13 H12 SING N N 30 7MF C13 H11 SING N N 31 7MF C14 H14 SING N N 32 7MF C14 H13 SING N N 33 7MF O1 H18 SING N N 34 7MF C17 H17 SING N N 35 7MF C2 H4 SING N N 36 7MF C3 H5 SING N N 37 7MF C8 H6 SING N N 38 7MF C9 H7 SING N N 39 7MF N1 H3 SING N N 40 7MF N1 H2 SING N N 41 7MF N1 H1 SING N N 42 # 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 7MF InChI InChI 1.03 "InChI=1S/C17H18BrNO2/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20,21)16(19)9-7-13(14)15/h1-6,8,16,20-21H,7,9-10,19H2/p+1/t16-/m0/s1" 7MF InChIKey InChI 1.03 YMWOHZAVFJCVSC-INIZCTEOSA-O 7MF SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@H]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3" 7MF SMILES CACTVS 3.385 "[NH3+][CH]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3" 7MF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(c3c2CC([C@H](CC3)[NH3+])(O)O)Br" 7MF SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(c3c2CC(C(CC3)[NH3+])(O)O)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 7MF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MF "Create component" 2016-11-21 EBI 7MF "Initial release" 2017-04-19 RCSB #