data_7ML # _chem_comp.id 7ML _chem_comp.name "[(7~{S})-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 H20 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 270.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ML _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 5MFS _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 7ML C1 C1 C 0 1 Y N N -65.671 16.870 -4.006 -2.805 -0.069 1.129 C1 7ML 1 7ML C10 C2 C 0 1 Y N N -66.182 17.372 -7.034 0.317 -0.826 -0.460 C10 7ML 2 7ML C11 C3 C 0 1 Y N N -66.927 17.524 -8.207 1.390 -1.675 -0.435 C11 7ML 3 7ML C12 C4 C 0 1 Y N N -67.636 16.436 -8.708 1.250 -2.967 0.044 C12 7ML 4 7ML C13 C5 C 0 1 N N N -65.337 18.576 -6.565 0.475 0.586 -0.985 C13 7ML 5 7ML C14 C6 C 0 1 N N N -66.954 18.861 -8.910 2.742 -1.206 -0.931 C14 7ML 6 7ML C15 C7 C 0 1 N N N -64.163 18.953 -7.444 1.297 1.389 0.026 C15 7ML 7 7ML C16 C8 C 0 1 N N N -65.630 19.145 -9.628 3.301 -0.192 0.070 C16 7ML 8 7ML C17 C9 C 0 1 N N S -64.561 19.758 -8.719 2.782 1.206 -0.216 C17 7ML 9 7ML C2 C10 C 0 1 Y N N -64.986 16.733 -2.814 -3.888 0.785 1.094 C2 7ML 10 7ML C3 C11 C 0 1 Y N N -64.094 15.699 -2.637 -4.273 1.369 -0.099 C3 7ML 11 7ML C4 C12 C 0 1 Y N N -63.909 14.783 -3.637 -3.576 1.101 -1.263 C4 7ML 12 7ML C5 C13 C 0 1 Y N N -64.583 14.919 -4.839 -2.491 0.248 -1.239 C5 7ML 13 7ML C6 C14 C 0 1 Y N N -65.459 15.980 -5.051 -2.095 -0.339 -0.039 C6 7ML 14 7ML C7 C15 C 0 1 Y N N -66.172 16.146 -6.351 -0.930 -1.256 -0.008 C7 7ML 15 7ML C8 C16 C 0 1 Y N N -67.605 15.212 -8.058 0.019 -3.404 0.500 C8 7ML 16 7ML C9 C17 C 0 1 Y N N -66.896 15.068 -6.874 -1.071 -2.557 0.474 C9 7ML 17 7ML N1 N1 N 1 1 N N N -63.336 20.041 -9.570 3.521 2.158 0.623 N1 7ML 18 7ML O1 O1 O 0 1 N N N -63.269 19.750 -6.691 0.969 2.774 -0.097 O1 7ML 19 7ML O2 O2 O 0 1 N N N -63.462 17.837 -7.920 0.980 0.947 1.347 O2 7ML 20 7ML H1 H1 H 0 1 N N N -66.378 17.677 -4.126 -2.505 -0.525 2.062 H1 7ML 21 7ML H8 H2 H 0 1 N N N -68.216 16.547 -9.612 2.101 -3.633 0.061 H8 7ML 22 7ML H10 H3 H 0 1 N N N -64.945 18.341 -5.564 0.992 0.564 -1.944 H10 7ML 23 7ML H9 H4 H 0 1 N N N -66.003 19.449 -6.502 -0.507 1.042 -1.108 H9 7ML 24 7ML H12 H5 H 0 1 N N N -67.135 19.652 -8.167 3.419 -2.057 -1.008 H12 7ML 25 7ML H11 H6 H 0 1 N N N -67.768 18.860 -9.649 2.631 -0.737 -1.909 H11 7ML 26 7ML H13 H7 H 0 1 N N N -65.243 18.198 -10.031 2.999 -0.480 1.077 H13 7ML 27 7ML H14 H8 H 0 1 N N N -65.825 19.843 -10.455 4.390 -0.192 0.009 H14 7ML 28 7ML H15 H9 H 0 1 N N N -64.949 20.728 -8.373 2.984 1.442 -1.261 H15 7ML 29 7ML H2 H10 H 0 1 N N N -65.151 17.442 -2.016 -4.436 0.998 2.000 H2 7ML 30 7ML H3 H11 H 0 1 N N N -63.542 15.611 -1.713 -5.122 2.037 -0.122 H3 7ML 31 7ML H4 H12 H 0 1 N N N -63.236 13.952 -3.488 -3.881 1.559 -2.192 H4 7ML 32 7ML H5 H13 H 0 1 N N N -64.427 14.192 -5.622 -1.948 0.039 -2.149 H5 7ML 33 7ML H6 H14 H 0 1 N N N -68.134 14.368 -8.474 -0.091 -4.411 0.872 H6 7ML 34 7ML H7 H15 H 0 1 N N N -66.903 14.121 -6.354 -2.031 -2.901 0.831 H7 7ML 35 7ML H19 H16 H 0 1 N N N -62.619 20.443 -9.000 4.505 2.105 0.407 H19 7ML 36 7ML H20 H17 H 0 1 N N N -63.004 19.187 -9.970 3.187 3.093 0.445 H20 7ML 37 7ML H16 H19 H 0 1 N N N -63.010 19.281 -5.906 0.037 2.974 0.067 H16 7ML 38 7ML H17 H20 H 0 1 N N N -63.188 17.298 -7.187 0.066 1.122 1.612 H17 7ML 39 7ML H18 H18 H 0 1 N N N -63.578 20.679 -10.301 3.378 1.930 1.596 H18 7ML 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 7ML C16 C14 SING N N 1 7ML C16 C17 SING N N 2 7ML N1 C17 SING N N 3 7ML C14 C11 SING N N 4 7ML C17 C15 SING N N 5 7ML C12 C11 DOUB Y N 6 7ML C12 C8 SING Y N 7 7ML C11 C10 SING Y N 8 7ML C8 C9 DOUB Y N 9 7ML O2 C15 SING N N 10 7ML C15 O1 SING N N 11 7ML C15 C13 SING N N 12 7ML C10 C13 SING N N 13 7ML C10 C7 DOUB Y N 14 7ML C9 C7 SING Y N 15 7ML C7 C6 SING N N 16 7ML C6 C5 DOUB Y N 17 7ML C6 C1 SING Y N 18 7ML C5 C4 SING Y N 19 7ML C1 C2 DOUB Y N 20 7ML C4 C3 DOUB Y N 21 7ML C2 C3 SING Y N 22 7ML C1 H1 SING N N 23 7ML C12 H8 SING N N 24 7ML C13 H10 SING N N 25 7ML C13 H9 SING N N 26 7ML C14 H12 SING N N 27 7ML C14 H11 SING N N 28 7ML C16 H13 SING N N 29 7ML C16 H14 SING N N 30 7ML C17 H15 SING N N 31 7ML C2 H2 SING N N 32 7ML C3 H3 SING N N 33 7ML C4 H4 SING N N 34 7ML C5 H5 SING N N 35 7ML C8 H6 SING N N 36 7ML C9 H7 SING N N 37 7ML N1 H19 SING N N 38 7ML N1 H20 SING N N 39 7ML O1 H16 SING N N 40 7ML O2 H17 SING N N 41 7ML H18 N1 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 7ML InChI InChI 1.03 "InChI=1S/C17H19NO2/c18-16-10-9-13-7-4-8-14(12-5-2-1-3-6-12)15(13)11-17(16,19)20/h1-8,16,19-20H,9-11,18H2/p+1/t16-/m0/s1" 7ML InChIKey InChI 1.03 AZBPYAIQTJCURJ-INIZCTEOSA-O 7ML SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@H]1CCc2cccc(c3ccccc3)c2CC1(O)O" 7ML SMILES CACTVS 3.385 "[NH3+][CH]1CCc2cccc(c3ccccc3)c2CC1(O)O" 7ML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cccc3c2CC([C@H](CC3)[NH3+])(O)O" 7ML SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cccc3c2CC(C(CC3)[NH3+])(O)O" # 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 7ML "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(7~{S})-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 7ML "Create component" 2016-11-21 EBI 7ML "Initial release" 2017-04-19 RCSB #