data_7CR
# 
_chem_comp.id                                    7CR 
_chem_comp.name                                  "[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 Cl2 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-05 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        480.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7CR 
_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        5M0E 
_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 
7CR C1  C1  C  0 1 N N N 9.291  -50.696 54.897 -3.237 1.235  -0.396 C1  7CR 1  
7CR C2  C2  C  0 1 N N N 9.845  -49.683 55.906 -2.367 2.453  -0.717 C2  7CR 2  
7CR C3  C3  C  0 1 N N N 9.704  -47.816 54.202 -0.418 3.689  0.013  C3  7CR 3  
7CR C4  C4  C  0 1 N N N 9.493  -46.304 54.012 0.729  3.691  1.030  C4  7CR 4  
7CR C5  C5  C  0 1 N N N 11.119 -46.246 55.874 0.843  1.181  0.782  C5  7CR 5  
7CR C6  C6  C  0 1 N N N 10.403 -47.410 56.550 -0.308 1.278  -0.225 C6  7CR 6  
7CR C8  C7  C  0 1 N N N 8.062  -42.463 54.360 5.031  1.587  0.354  C8  7CR 7  
7CR C10 C8  C  0 1 Y N N 6.385  -41.167 52.899 5.825  -0.275 -1.118 C10 7CR 8  
7CR C11 C9  C  0 1 Y N N 5.930  -40.782 51.625 6.413  -1.514 -1.300 C11 7CR 9  
7CR C12 C10 C  0 1 Y N N 6.575  -41.175 50.480 6.841  -2.243 -0.206 C12 7CR 10 
7CR C13 C11 C  0 1 Y N N 7.685  -41.961 50.614 6.681  -1.733 1.070  C13 7CR 11 
7CR C15 C12 C  0 1 Y N N 7.840  -52.719 55.322 -5.409 0.135  -0.865 C15 7CR 12 
7CR C16 C13 C  0 1 Y N N 6.734  -52.011 55.841 -5.162 -1.147 -1.323 C16 7CR 13 
7CR C17 C14 C  0 1 Y N N 5.425  -52.486 55.740 -5.996 -2.187 -0.960 C17 7CR 14 
7CR C19 C15 C  0 1 N N N 4.580  -55.566 54.230 -8.882 -1.977 1.149  C19 7CR 15 
7CR C20 C16 C  0 1 Y N N 6.353  -54.481 54.578 -7.328 -0.653 0.333  C20 7CR 16 
7CR C21 C17 C  0 1 Y N N 7.647  -53.964 54.692 -6.487 0.384  -0.037 C21 7CR 17 
7CR CL1 CL1 CL 0 0 N N N 8.496  -42.497 49.149 7.219  -2.648 2.444  CL1 7CR 18 
7CR O3  O1  O  0 1 N N N 3.778  -56.472 53.849 -9.859 -2.359 1.764  O3  7CR 19 
7CR N2  N1  N  0 1 N N N 4.148  -54.468 54.861 -8.081 -2.758 0.399  N2  7CR 20 
7CR O4  O2  O  0 1 N N N 5.934  -55.615 54.036 -8.435 -0.712 1.113  O4  7CR 21 
7CR C18 C18 C  0 1 Y N N 5.215  -53.710 55.125 -7.082 -1.944 -0.134 C18 7CR 22 
7CR C   C19 C  0 1 N N R 9.224  -52.155 55.430 -4.495 1.264  -1.266 C   7CR 23 
7CR O   O3  O  0 1 N N N 9.689  -52.283 56.780 -4.129 1.115  -2.639 O   7CR 24 
7CR N   N2  N  0 1 N N N 9.576  -48.240 55.623 -1.159 2.425  0.118  N   7CR 25 
7CR N1  N3  N  0 1 N N N 10.104 -45.529 55.099 1.535  2.478  0.827  N1  7CR 26 
7CR C7  C20 C  0 1 N N N 9.771  -44.244 55.354 2.874  2.553  0.685  C7  7CR 27 
7CR O1  O4  O  0 1 N N N 10.028 -43.711 56.443 3.429  3.632  0.724  O1  7CR 28 
7CR O2  O5  O  0 1 N N N 9.129  -43.457 54.276 3.595  1.431  0.500  O2  7CR 29 
7CR C9  C21 C  0 1 Y N N 7.535  -41.969 53.013 5.666  0.235  0.157  C9  7CR 30 
7CR C14 C22 C  0 1 Y N N 8.171  -42.372 51.840 6.094  -0.494 1.251  C14 7CR 31 
7CR CL  CL2 CL 0 0 N N N 4.501  -39.777 51.307 6.612  -2.153 -2.902 CL  7CR 32 
7CR H1  H1  H  0 1 N N N 9.936  -50.683 54.006 -2.675 0.324  -0.600 H1  7CR 33 
7CR H2  H2  H  0 1 N N N 8.274  -50.384 54.618 -3.522 1.260  0.656  H2  7CR 34 
7CR H3  H3  H  0 1 N N N 9.408  -49.917 56.888 -2.082 2.428  -1.769 H3  7CR 35 
7CR H4  H4  H  0 1 N N N 10.936 -49.817 55.948 -2.929 3.364  -0.514 H4  7CR 36 
7CR H5  H5  H  0 1 N N N 8.953  -48.354 53.605 -1.089 4.523  0.220  H5  7CR 37 
7CR H6  H6  H  0 1 N N N 10.711 -48.078 53.846 -0.012 3.790  -0.993 H6  7CR 38 
7CR H7  H7  H  0 1 N N N 9.946  -45.998 53.058 1.350  4.573  0.880  H7  7CR 39 
7CR H8  H8  H  0 1 N N N 8.413  -46.095 53.989 0.321  3.694  2.041  H8  7CR 40 
7CR H9  H9  H  0 1 N N N 11.911 -46.621 55.209 0.447  0.943  1.769  H9  7CR 41 
7CR H10 H10 H  0 1 N N N 11.561 -45.580 56.630 1.538  0.402  0.470  H10 7CR 42 
7CR H11 H11 H  0 1 N N N 9.743  -47.003 57.331 0.097  1.412  -1.228 H11 7CR 43 
7CR H12 H12 H  0 1 N N N 11.161 -48.060 57.012 -0.899 0.363  -0.191 H12 7CR 44 
7CR H13 H13 H  0 1 N N N 8.447  -41.595 54.916 5.242  2.217  -0.510 H13 7CR 45 
7CR H14 H14 H  0 1 N N N 7.222  -42.909 54.913 5.438  2.052  1.252  H14 7CR 46 
7CR H15 H15 H  0 1 N N N 5.855  -40.849 53.784 5.495  0.297  -1.973 H15 7CR 47 
7CR H16 H16 H  0 1 N N N 6.218  -40.874 49.506 7.299  -3.211 -0.347 H16 7CR 48 
7CR H17 H17 H  0 1 N N N 6.907  -51.066 56.335 -4.315 -1.335 -1.966 H17 7CR 49 
7CR H18 H18 H  0 1 N N N 4.597  -51.914 56.131 -5.801 -3.187 -1.319 H18 7CR 50 
7CR H19 H19 H  0 1 N N N 8.490  -54.514 54.301 -6.673 1.386  0.322  H19 7CR 51 
7CR H20 H20 H  0 1 N N N 3.199  -54.254 55.093 -8.180 -3.713 0.256  H20 7CR 52 
7CR H21 H21 H  0 1 N N N 9.877  -52.759 54.783 -5.010 2.215  -1.129 H21 7CR 53 
7CR H22 H22 H  0 1 N N N 9.626  -53.191 57.052 -3.665 0.289  -2.835 H22 7CR 54 
7CR H24 H24 H  0 1 N N N 9.044  -43.006 51.890 5.969  -0.096 2.247  H24 7CR 55 
# 
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 
7CR CL1 C13 SING N N 1  
7CR C12 C13 DOUB Y N 2  
7CR C12 C11 SING Y N 3  
7CR C13 C14 SING Y N 4  
7CR CL  C11 SING N N 5  
7CR C11 C10 DOUB Y N 6  
7CR C14 C9  DOUB Y N 7  
7CR C10 C9  SING Y N 8  
7CR C9  C8  SING N N 9  
7CR O3  C19 DOUB N N 10 
7CR C4  C3  SING N N 11 
7CR C4  N1  SING N N 12 
7CR O4  C19 SING N N 13 
7CR O4  C20 SING N N 14 
7CR C3  N   SING N N 15 
7CR C19 N2  SING N N 16 
7CR O2  C8  SING N N 17 
7CR O2  C7  SING N N 18 
7CR C20 C21 DOUB Y N 19 
7CR C20 C18 SING Y N 20 
7CR C21 C15 SING Y N 21 
7CR N2  C18 SING N N 22 
7CR C1  C   SING N N 23 
7CR C1  C2  SING N N 24 
7CR N1  C7  SING N N 25 
7CR N1  C5  SING N N 26 
7CR C18 C17 DOUB Y N 27 
7CR C15 C   SING N N 28 
7CR C15 C16 DOUB Y N 29 
7CR C7  O1  DOUB N N 30 
7CR C   O   SING N N 31 
7CR N   C2  SING N N 32 
7CR N   C6  SING N N 33 
7CR C17 C16 SING Y N 34 
7CR C5  C6  SING N N 35 
7CR C1  H1  SING N N 36 
7CR C1  H2  SING N N 37 
7CR C2  H3  SING N N 38 
7CR C2  H4  SING N N 39 
7CR C3  H5  SING N N 40 
7CR C3  H6  SING N N 41 
7CR C4  H7  SING N N 42 
7CR C4  H8  SING N N 43 
7CR C5  H9  SING N N 44 
7CR C5  H10 SING N N 45 
7CR C6  H11 SING N N 46 
7CR C6  H12 SING N N 47 
7CR C8  H13 SING N N 48 
7CR C8  H14 SING N N 49 
7CR C10 H15 SING N N 50 
7CR C12 H16 SING N N 51 
7CR C16 H17 SING N N 52 
7CR C17 H18 SING N N 53 
7CR C21 H19 SING N N 54 
7CR N2  H20 SING N N 55 
7CR C   H21 SING N N 56 
7CR O   H22 SING N N 57 
7CR C14 H24 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 
7CR InChI            InChI                1.03  "InChI=1S/C22H23Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12,19,28H,3-8,13H2,(H,25,29)/t19-/m1/s1" 
7CR InChIKey         InChI                1.03  JESONUJDGUUYLO-LJQANCHMSA-N                                                                                                                                                 
7CR SMILES_CANONICAL CACTVS               3.385 "O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3"                                                                                                              
7CR SMILES           CACTVS               3.385 "O[CH](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3"                                                                                                               
7CR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2"                                                                                                           
7CR SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2"                                                                                                                
# 
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 
7CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7CR "Create component" 2016-10-05 EBI  
7CR "Initial release"  2017-08-16 RCSB 
# 
