data_7MK
# 
_chem_comp.id                                    7MK 
_chem_comp.name                                  "[(7~{S})-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 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                        194.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7MK 
_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        5MFR 
_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 
7MK C1  C1  C 0 1 Y N N -66.072 16.067 -6.663  1.936  -1.448 -0.154 C1  7MK 1  
7MK C10 C2  C 0 1 N N N -65.554 19.236 -9.689  -0.966 1.777  0.211  C10 7MK 2  
7MK C11 C3  C 0 1 N N S -64.513 19.833 -8.740  -1.957 0.706  -0.202 C11 7MK 3  
7MK C2  C4  C 0 1 Y N N -67.588 15.253 -8.322  3.396  0.321  0.536  C2  7MK 4  
7MK C3  C5  C 0 1 Y N N -66.803 15.027 -7.214  3.143  -1.028 0.375  C3  7MK 5  
7MK C4  C6  C 0 1 Y N N -66.106 17.339 -7.223  0.989  -0.510 -0.526 C4  7MK 6  
7MK C5  C7  C 0 1 Y N N -66.898 17.566 -8.345  1.240  0.828  -0.367 C5  7MK 7  
7MK C6  C8  C 0 1 Y N N -67.645 16.520 -8.875  2.443  1.254  0.167  C6  7MK 8  
7MK C7  C9  C 0 1 N N N -65.298 18.467 -6.625  -0.329 -0.972 -1.112 C7  7MK 9  
7MK C8  C10 C 0 1 N N N -66.891 18.919 -9.012  0.201  1.851  -0.776 C8  7MK 10 
7MK C9  C11 C 0 1 N N N -64.135 18.967 -7.468  -1.434 -0.711 -0.086 C9  7MK 11 
7MK N1  N1  N 1 1 N N N -63.261 20.156 -9.479  -3.155 0.831  0.639  N1  7MK 12 
7MK O1  O1  O 0 1 N N N -63.251 19.740 -6.694  -2.507 -1.628 -0.308 O1  7MK 13 
7MK O2  O2  O 0 1 N N N -63.305 17.950 -7.927  -0.909 -0.912 1.228  O2  7MK 14 
7MK H1  H1  H 0 1 N N N -65.467 15.887 -5.786  1.735  -2.502 -0.280 H1  7MK 15 
7MK H9  H2  H 0 1 N N N -65.148 18.304 -10.109 -1.473 2.742  0.240  H9  7MK 16 
7MK H10 H3  H 0 1 N N N -65.737 19.955 -10.501 -0.582 1.545  1.204  H10 7MK 17 
7MK H11 H4  H 0 1 N N N -64.927 20.779 -8.361  -2.247 0.884  -1.238 H11 7MK 18 
7MK H2  H5  H 0 1 N N N -68.157 14.445 -8.758  4.339  0.648  0.949  H2  7MK 19 
7MK H3  H6  H 0 1 N N N -66.757 14.041 -6.775  3.887  -1.755 0.664  H3  7MK 20 
7MK H4  H7  H 0 1 N N N -68.279 16.699 -9.731  2.639  2.309  0.291  H4  7MK 21 
7MK H6  H8  H 0 1 N N N -64.893 18.119 -5.663  -0.539 -0.416 -2.026 H6  7MK 22 
7MK H5  H9  H 0 1 N N N -65.978 19.314 -6.451  -0.277 -2.038 -1.336 H5  7MK 23 
7MK H8  H10 H 0 1 N N N -67.091 19.688 -8.251  -0.155 1.630  -1.782 H8  7MK 24 
7MK H7  H11 H 0 1 N N N -67.685 18.941 -9.773  0.640  2.849  -0.751 H7  7MK 25 
7MK H15 H12 H 0 1 N N N -62.591 20.545 -8.847  -3.562 1.745  0.511  H15 7MK 26 
7MK H16 H13 H 0 1 N N N -62.890 19.322 -9.886  -3.826 0.124  0.377  H16 7MK 27 
7MK H12 H15 H 0 1 N N N -63.000 19.253 -5.918  -2.249 -2.558 -0.249 H12 7MK 28 
7MK H13 H16 H 0 1 N N N -63.048 17.398 -7.198  -0.555 -1.799 1.379  H13 7MK 29 
7MK H14 H14 H 0 1 N N N -63.462 20.818 -10.201 -2.900 0.709  1.608  H14 7MK 30 
# 
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 
7MK C10 C8  SING N N 1  
7MK C10 C11 SING N N 2  
7MK N1  C11 SING N N 3  
7MK C8  C5  SING N N 4  
7MK C6  C5  DOUB Y N 5  
7MK C6  C2  SING Y N 6  
7MK C11 C9  SING N N 7  
7MK C5  C4  SING Y N 8  
7MK C2  C3  DOUB Y N 9  
7MK O2  C9  SING N N 10 
7MK C9  O1  SING N N 11 
7MK C9  C7  SING N N 12 
7MK C4  C1  DOUB Y N 13 
7MK C4  C7  SING N N 14 
7MK C3  C1  SING Y N 15 
7MK C1  H1  SING N N 16 
7MK C10 H9  SING N N 17 
7MK C10 H10 SING N N 18 
7MK C11 H11 SING N N 19 
7MK C2  H2  SING N N 20 
7MK C3  H3  SING N N 21 
7MK C6  H4  SING N N 22 
7MK C7  H6  SING N N 23 
7MK C7  H5  SING N N 24 
7MK C8  H8  SING N N 25 
7MK C8  H7  SING N N 26 
7MK N1  H15 SING N N 27 
7MK N1  H16 SING N N 28 
7MK O1  H12 SING N N 29 
7MK O2  H13 SING N N 30 
7MK H14 N1  SING N N 31 
# 
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 
7MK InChI            InChI                1.03  "InChI=1S/C11H15NO2/c12-10-6-5-8-3-1-2-4-9(8)7-11(10,13)14/h1-4,10,13-14H,5-7,12H2/p+1/t10-/m0/s1" 
7MK InChIKey         InChI                1.03  DUYOIJVXOKTLQG-JTQLQIEISA-O                                                                        
7MK SMILES_CANONICAL CACTVS               3.385 "[NH3+][C@H]1CCc2ccccc2CC1(O)O"                                                                    
7MK SMILES           CACTVS               3.385 "[NH3+][CH]1CCc2ccccc2CC1(O)O"                                                                     
7MK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CC[C@@H](C(C2)(O)O)[NH3+]"                                                             
7MK SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCC(C(C2)(O)O)[NH3+]"                                                                  
# 
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 
7MK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(7~{S})-6,6-bis(oxidanyl)-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 
7MK "Create component" 2016-11-21 EBI  
7MK "Initial release"  2017-04-19 RCSB 
# 
