data_OM2
# 
_chem_comp.id                                    OM2 
_chem_comp.name                                  "(R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2011-07-01 
_chem_comp.pdbx_modified_date                    2023-09-23 
_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                        399.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OM2 
_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        3ZSZ 
_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 
OM2 C1   C1   C 0 1 Y N N 36.482 -32.872 -18.081 -4.624 -2.062 1.563  C1   OM2 1  
OM2 C2   C2   C 0 1 Y N N 36.259 -31.683 -17.423 -4.068 -3.251 1.125  C2   OM2 2  
OM2 C3   C3   C 0 1 Y N N 36.833 -34.001 -17.380 -4.135 -0.857 1.102  C3   OM2 3  
OM2 C4   C4   C 0 1 Y N N 36.381 -31.629 -16.052 -3.020 -3.240 0.222  C4   OM2 4  
OM2 C5   C5   C 0 1 Y N N 33.293 -32.400 -10.836 3.194  -2.198 -0.504 C5   OM2 5  
OM2 C6   C6   C 0 1 Y N N 32.441 -32.937 -9.876  4.362  -1.854 0.156  C6   OM2 6  
OM2 C7   C7   C 0 1 Y N N 36.962 -33.937 -16.008 -3.078 -0.840 0.191  C7   OM2 7  
OM2 C8   C8   C 0 1 Y N N 32.857 -34.245 -12.326 2.444  0.083  -0.377 C8   OM2 8  
OM2 C9   C9   C 0 1 Y N N 36.736 -32.749 -15.326 -2.522 -2.042 -0.247 C9   OM2 9  
OM2 C10  C10  C 0 1 Y N N 33.504 -33.045 -12.058 2.238  -1.243 -0.772 C10  OM2 10 
OM2 C11  C11  C 0 1 Y N N 31.810 -34.127 -10.156 4.582  -0.546 0.554  C11  OM2 11 
OM2 C12  C12  C 0 1 Y N N 32.010 -34.751 -11.345 3.625  0.431  0.290  C12  OM2 12 
OM2 C13  C13  C 0 1 N N N 37.353 -35.196 -15.342 -2.549 0.448  -0.308 C13  OM2 13 
OM2 C14  C14  C 0 1 N N N 33.048 -34.949 -13.628 1.425  1.108  -0.662 C14  OM2 14 
OM2 C15  C15  C 0 1 N N N 30.495 -35.804 -10.226 5.486  1.451  0.977  C15  OM2 15 
OM2 C16  C16  C 0 1 N N N 38.908 -37.032 -11.055 -2.085 3.703  1.934  C16  OM2 16 
OM2 C17  C17  C 0 1 N N N 36.573 -37.188 -13.250 -3.235 3.229  -1.708 C17  OM2 17 
OM2 C18  C18  C 0 1 N N N 36.256 -33.611 -11.694 0.169  -2.856 0.406  C18  OM2 18 
OM2 C19  C19  C 0 1 N N N 36.857 -32.605 -13.831 -1.380 -2.033 -1.230 C19  OM2 19 
OM2 C20  C20  C 0 1 N N N 34.442 -32.466 -13.076 0.970  -1.626 -1.491 C20  OM2 20 
OM2 C21  C21  C 0 1 N N N 38.958 -36.622 -12.535 -2.857 3.985  0.643  C21  OM2 21 
OM2 C22  C22  C 0 1 N N S 37.593 -36.075 -12.942 -2.564 2.884  -0.377 C22  OM2 22 
OM2 N23  N23  N 0 1 N N N 37.714 -35.084 -14.002 -3.088 1.608  0.117  N23  OM2 23 
OM2 N24  N24  N 1 1 N N N 35.752 -33.225 -13.053 -0.124 -1.754 -0.520 N24  OM2 24 
OM2 O25  O25  O 0 1 N N N 32.031 -35.510 -14.087 0.607  1.404  0.186  O25  OM2 25 
OM2 O26  O26  O 0 1 N N N 37.397 -36.220 -16.014 -1.628 0.460  -1.102 O26  OM2 26 
OM2 O27  O27  O 0 1 N N N 34.169 -34.901 -14.202 1.400  1.718  -1.863 O27  OM2 27 
OM2 O28  O28  O 0 1 N N N 30.944 -34.798 -9.344  5.630  0.037  1.207  O28  OM2 28 
OM2 O29  O29  O 0 1 N N N 31.289 -35.913 -11.412 4.071  1.622  0.777  O29  OM2 29 
OM2 H1   H1   H 0 1 N N N 36.380 -32.918 -19.155 -5.444 -2.077 2.265  H1   OM2 30 
OM2 H2   H2   H 0 1 N N N 35.990 -30.797 -17.979 -4.455 -4.192 1.489  H2   OM2 31 
OM2 H3   H3   H 0 1 N N N 37.007 -34.932 -17.900 -4.569 0.070  1.445  H3   OM2 32 
OM2 H4   H4   H 0 1 N N N 36.196 -30.698 -15.537 -2.591 -4.172 -0.116 H4   OM2 33 
OM2 H5   H5   H 0 1 N N N 33.800 -31.468 -10.633 3.033  -3.220 -0.814 H5   OM2 34 
OM2 H6   H6   H 0 1 N N N 32.279 -32.432 -8.935  5.105  -2.610 0.362  H6   OM2 35 
OM2 H191 H191 H 0 0 N N N 37.801 -33.074 -13.517 -1.312 -3.005 -1.719 H191 OM2 36 
OM2 H192 H192 H 0 0 N N N 36.884 -31.532 -13.592 -1.552 -1.260 -1.980 H192 OM2 37 
OM2 H201 H201 H 0 0 N N N 33.991 -32.546 -14.076 0.720  -0.857 -2.221 H201 OM2 38 
OM2 H202 H202 H 0 0 N N N 34.628 -31.408 -12.841 1.116  -2.578 -2.002 H202 OM2 39 
OM2 H23  H23  H 0 1 N N N 38.109 -34.206 -13.731 -3.822 1.598  0.750  H23  OM2 40 
OM2 H27  H27  H 0 1 N N N 34.119 -35.356 -15.034 0.713  2.383  -2.004 H27  OM2 41 
OM2 H151 H151 H 0 0 N N N 30.522 -36.769 -9.698  5.821  2.016  1.847  H151 OM2 42 
OM2 H152 H152 H 0 0 N N N 29.460 -35.575 -10.519 6.039  1.752  0.087  H152 OM2 43 
OM2 H161 H161 H 0 0 N N N 39.888 -37.428 -10.750 -2.395 2.740  2.339  H161 OM2 44 
OM2 H162 H162 H 0 0 N N N 38.660 -36.154 -10.440 -1.017 3.681  1.720  H162 OM2 45 
OM2 H163 H163 H 0 0 N N N 38.140 -37.807 -10.915 -2.294 4.488  2.661  H163 OM2 46 
OM2 H211 H211 H 0 0 N N N 39.724 -35.846 -12.678 -3.926 4.007  0.856  H211 OM2 47 
OM2 H212 H212 H 0 0 N N N 39.204 -37.498 -13.153 -2.547 4.948  0.237  H212 OM2 48 
OM2 H171 H171 H 0 0 N N N 35.612 -36.736 -13.536 -3.026 2.444  -2.435 H171 OM2 49 
OM2 H172 H172 H 0 0 N N N 36.947 -37.809 -14.077 -4.312 3.311  -1.561 H172 OM2 50 
OM2 H173 H173 H 0 0 N N N 36.432 -37.814 -12.356 -2.845 4.178  -2.076 H173 OM2 51 
OM2 H22  H22  H 0 1 N N N 37.203 -35.548 -12.059 -1.487 2.802  -0.524 H22  OM2 52 
OM2 H181 H181 H 0 0 N N N 35.440 -34.070 -11.116 1.102  -2.652 0.931  H181 OM2 53 
OM2 H182 H182 H 0 0 N N N 37.080 -34.331 -11.800 -0.641 -2.949 1.129  H182 OM2 54 
OM2 H183 H183 H 0 0 N N N 36.618 -32.715 -11.169 0.264  -3.786 -0.155 H183 OM2 55 
OM2 H224 H224 H 0 0 N N N 35.558 -34.090 -13.515 -0.215 -0.894 -0.001 H224 OM2 56 
# 
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 
OM2 C1  C2   SING Y N 1  
OM2 C1  C3   DOUB Y N 2  
OM2 C2  C4   DOUB Y N 3  
OM2 C3  C7   SING Y N 4  
OM2 C4  C9   SING Y N 5  
OM2 C5  C6   SING Y N 6  
OM2 C5  C10  DOUB Y N 7  
OM2 C6  C11  DOUB Y N 8  
OM2 C7  C9   DOUB Y N 9  
OM2 C7  C13  SING N N 10 
OM2 C8  C10  SING Y N 11 
OM2 C8  C12  DOUB Y N 12 
OM2 C8  C14  SING N N 13 
OM2 C9  C19  SING N N 14 
OM2 C10 C20  SING N N 15 
OM2 C11 C12  SING Y N 16 
OM2 C11 O28  SING N N 17 
OM2 C12 O29  SING N N 18 
OM2 C13 N23  SING N N 19 
OM2 C13 O26  DOUB N N 20 
OM2 C14 O25  DOUB N N 21 
OM2 C14 O27  SING N N 22 
OM2 C15 O28  SING N N 23 
OM2 C15 O29  SING N N 24 
OM2 C16 C21  SING N N 25 
OM2 C17 C22  SING N N 26 
OM2 C18 N24  SING N N 27 
OM2 C19 N24  SING N N 28 
OM2 C20 N24  SING N N 29 
OM2 C21 C22  SING N N 30 
OM2 C22 N23  SING N N 31 
OM2 C1  H1   SING N N 32 
OM2 C2  H2   SING N N 33 
OM2 C3  H3   SING N N 34 
OM2 C4  H4   SING N N 35 
OM2 C5  H5   SING N N 36 
OM2 C6  H6   SING N N 37 
OM2 C19 H191 SING N N 38 
OM2 C19 H192 SING N N 39 
OM2 C20 H201 SING N N 40 
OM2 C20 H202 SING N N 41 
OM2 N23 H23  SING N N 42 
OM2 O27 H27  SING N N 43 
OM2 C15 H151 SING N N 44 
OM2 C15 H152 SING N N 45 
OM2 C16 H161 SING N N 46 
OM2 C16 H162 SING N N 47 
OM2 C16 H163 SING N N 48 
OM2 C21 H211 SING N N 49 
OM2 C21 H212 SING N N 50 
OM2 C17 H171 SING N N 51 
OM2 C17 H172 SING N N 52 
OM2 C17 H173 SING N N 53 
OM2 C22 H22  SING N N 54 
OM2 C18 H181 SING N N 55 
OM2 C18 H182 SING N N 56 
OM2 C18 H183 SING N N 57 
OM2 N24 H224 SING N N 58 
# 
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 
OM2 InChI            InChI                1.06  "InChI=1S/C22H26N2O5/c1-4-14(2)23-21(25)17-8-6-5-7-15(17)11-24(3)12-16-9-10-18-20(29-13-28-18)19(16)22(26)27/h5-10,14H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)/p+1/t14-/m0/s1" 
OM2 InChIKey         InChI                1.06  LEXXIHURLIJXII-AWEZNQCLSA-O                                                                                                                                               
OM2 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O"                                                                                                                   
OM2 SMILES           CACTVS               3.385 "CC[CH](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O"                                                                                                                    
OM2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3"                                                                                                                 
OM2 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           OM2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[2-[[(2~{S})-butan-2-yl]carbamoyl]phenyl]methyl-[(4-carboxy-1,3-benzodioxol-5-yl)methyl]-methyl-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 
OM2 "Create component"   2011-07-01 EBI  
OM2 "Other modification" 2011-07-01 EBI  
OM2 "Modify descriptor"  2023-09-23 RCSB 
# 
