data_9CH
# 
_chem_comp.id                                    9CH 
_chem_comp.name                                  "7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 Cl2 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-06 
_chem_comp.pdbx_modified_date                    2018-03-29 
_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                        491.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9CH 
_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        5NWH 
_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 
9CH C14 C1  C  0 1 Y N N 13.286 -14.639 -15.724 3.119  1.297  0.103  C14  9CH 1  
9CH C10 C2  C  0 1 Y N N 13.136 -14.345 -12.143 -0.298 1.279  1.223  C10  9CH 2  
9CH C13 C3  C  0 1 Y N N 13.274 -14.827 -14.269 1.705  1.530  0.469  C13  9CH 3  
9CH C01 C4  C  0 1 N N N 8.916  -15.548 -7.000  -4.313 -3.024 -2.121 C01  9CH 4  
9CH N02 N1  N  0 1 N N N 9.251  -14.854 -8.152  -3.326 -2.785 -1.065 N02  9CH 5  
9CH C03 C5  C  0 1 N N N 8.267  -14.278 -8.886  -2.547 -3.793 -0.631 C03  9CH 6  
9CH N04 N2  N  0 1 N N N 8.541  -13.611 -9.999  -1.631 -3.611 0.335  N04  9CH 7  
9CH C05 C6  C  0 1 N N N 7.464  -12.996 -10.790 -0.808 -4.741 0.772  C05  9CH 8  
9CH C06 C7  C  0 1 N N N 9.815  -13.499 -10.398 -1.457 -2.402 0.908  C06  9CH 9  
9CH C07 C8  C  0 1 Y N N 10.868 -14.070 -9.651  -2.249 -1.319 0.486  C07  9CH 10 
9CH N08 N3  N  0 1 Y N N 12.237 -14.153 -9.800  -2.337 0.019  0.844  N08  9CH 11 
9CH C09 C9  C  0 1 N N N 13.009 -13.516 -10.908 -1.537 0.706  1.861  C09  9CH 12 
9CH N11 N4  N  0 1 Y N N 13.317 -15.668 -12.234 -0.181 2.467  0.700  N11  9CH 13 
9CH N12 N5  N  0 1 Y N N 13.404 -15.986 -13.566 1.013  2.622  0.247  N12  9CH 14 
9CH C15 C10 C  0 1 Y N N 13.391 -15.696 -16.566 3.848  2.296  -0.544 C15  9CH 15 
9CH C16 C11 C  0 1 Y N N 13.377 -15.468 -17.925 5.167  2.074  -0.883 C16  9CH 16 
9CH C17 C12 C  0 1 Y N N 13.281 -14.129 -18.405 5.767  0.863  -0.583 C17  9CH 17 
9CH CL1 CL1 CL 0 0 N N N 13.271 -13.811 -20.092 7.427  0.592  -1.013 CL18 9CH 18 
9CH C19 C13 C  0 1 Y N N 13.182 -13.120 -17.554 5.049  -0.133 0.059  C19  9CH 19 
9CH CL2 CL2 CL 0 0 N N N 13.043 -11.517 -18.173 5.810  -1.648 0.432  CL20 9CH 20 
9CH C21 C14 C  0 1 Y N N 13.187 -13.336 -16.196 3.730  0.080  0.407  C21  9CH 21 
9CH O22 O1  O  0 1 Y N N 13.102 -13.809 -13.422 0.889  0.660  1.097  O22  9CH 22 
9CH C23 C15 C  0 1 Y N N 12.747 -14.837 -8.787  -3.308 0.569  0.068  C23  9CH 23 
9CH N24 N6  N  0 1 N N N 14.135 -15.113 -8.602  -3.709 1.885  0.109  N24  9CH 24 
9CH C25 C16 C  0 1 N N N 14.883 -15.714 -9.654  -5.110 1.995  0.539  C25  9CH 25 
9CH C26 C17 C  0 1 N N N 16.348 -15.356 -9.588  -5.492 3.473  0.648  C26  9CH 26 
9CH N27 N7  N  0 1 N N N 16.865 -15.452 -8.260  -5.290 4.127  -0.652 N27  9CH 27 
9CH C28 C18 C  0 1 N N N 16.087 -14.808 -7.242  -3.889 4.016  -1.082 C28  9CH 28 
9CH C29 C19 C  0 1 N N N 14.661 -15.282 -7.303  -3.507 2.538  -1.191 C29  9CH 29 
9CH N30 N8  N  0 1 Y N N 11.736 -15.231 -7.971  -3.805 -0.354 -0.730 N30  9CH 30 
9CH C31 C20 C  0 1 Y N N 10.558 -14.762 -8.507  -3.191 -1.519 -0.518 C31  9CH 31 
9CH O32 O2  O  0 1 N N N 10.062 -12.833 -11.515 -0.622 -2.249 1.783  O32  9CH 32 
9CH O33 O3  O  0 1 N N N 7.018  -14.372 -8.516  -2.676 -4.897 -1.125 O33  9CH 33 
9CH H1  H1  H  0 1 N N N 9.829  -15.947 -6.533  -4.271 -4.069 -2.427 H1   9CH 34 
9CH H2  H2  H  0 1 N N N 8.411  -14.869 -6.297  -5.311 -2.796 -1.744 H2   9CH 35 
9CH H3  H3  H  0 1 N N N 8.242  -16.379 -7.256  -4.093 -2.386 -2.976 H3   9CH 36 
9CH H4  H4  H  0 1 N N N 6.495  -13.194 -10.308 -1.082 -5.631 0.205  H4   9CH 37 
9CH H5  H5  H  0 1 N N N 7.628  -11.910 -10.851 0.244  -4.512 0.602  H5   9CH 38 
9CH H6  H6  H  0 1 N N N 7.463  -13.424 -11.803 -0.973 -4.922 1.834  H6   9CH 39 
9CH H7  H7  H  0 1 N N N 14.021 -13.298 -10.537 -1.251 -0.003 2.638  H7   9CH 40 
9CH H8  H8  H  0 1 N N N 12.506 -12.575 -11.178 -2.124 1.511  2.303  H8   9CH 41 
9CH H9  H9  H  0 1 N N N 13.484 -16.700 -16.178 3.381  3.241  -0.778 H9   9CH 42 
9CH H10 H10 H  0 1 N N N 13.438 -16.294 -18.618 5.732  2.847  -1.383 H10  9CH 43 
9CH H11 H11 H  0 1 N N N 13.115 -12.507 -15.508 3.171  -0.697 0.908  H11  9CH 44 
9CH H12 H12 H  0 1 N N N 14.478 -15.372 -10.618 -5.754 1.506  -0.192 H12  9CH 45 
9CH H13 H13 H  0 1 N N N 14.782 -16.807 -9.581  -5.231 1.515  1.510  H13  9CH 46 
9CH H14 H14 H  0 1 N N N 16.911 -16.042 -10.238 -6.539 3.557  0.939  H14  9CH 47 
9CH H15 H15 H  0 1 N N N 16.477 -14.324 -9.945  -4.866 3.956  1.399  H15  9CH 48 
9CH H16 H16 H  0 1 N N N 16.934 -16.422 -8.027  -5.913 3.746  -1.349 H16  9CH 49 
9CH H18 H18 H  0 1 N N N 16.509 -15.049 -6.255  -3.767 4.496  -2.053 H18  9CH 50 
9CH H19 H19 H  0 1 N N N 16.115 -13.719 -7.397  -3.245 4.505  -0.351 H19  9CH 51 
9CH H20 H20 H  0 1 N N N 14.057 -14.702 -6.590  -2.459 2.454  -1.482 H20  9CH 52 
9CH H21 H21 H  0 1 N N N 14.623 -16.348 -7.034  -4.132 2.055  -1.942 H21  9CH 53 
# 
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 
9CH CL1 C17 SING N N 1  
9CH C17 C16 DOUB Y N 2  
9CH C17 C19 SING Y N 3  
9CH CL2 C19 SING N N 4  
9CH C16 C15 SING Y N 5  
9CH C19 C21 DOUB Y N 6  
9CH C15 C14 DOUB Y N 7  
9CH C21 C14 SING Y N 8  
9CH C14 C13 SING N N 9  
9CH C13 N12 DOUB Y N 10 
9CH C13 O22 SING Y N 11 
9CH N12 N11 SING Y N 12 
9CH O22 C10 SING Y N 13 
9CH N11 C10 DOUB Y N 14 
9CH C10 C09 SING N N 15 
9CH O32 C06 DOUB N N 16 
9CH C09 N08 SING N N 17 
9CH C05 N04 SING N N 18 
9CH C06 N04 SING N N 19 
9CH C06 C07 SING N N 20 
9CH N04 C03 SING N N 21 
9CH N08 C07 SING Y N 22 
9CH N08 C23 SING Y N 23 
9CH C25 C26 SING N N 24 
9CH C25 N24 SING N N 25 
9CH C07 C31 DOUB Y N 26 
9CH C26 N27 SING N N 27 
9CH C03 O33 DOUB N N 28 
9CH C03 N02 SING N N 29 
9CH C23 N24 SING N N 30 
9CH C23 N30 DOUB Y N 31 
9CH N24 C29 SING N N 32 
9CH C31 N02 SING N N 33 
9CH C31 N30 SING Y N 34 
9CH N27 C28 SING N N 35 
9CH N02 C01 SING N N 36 
9CH C29 C28 SING N N 37 
9CH C01 H1  SING N N 38 
9CH C01 H2  SING N N 39 
9CH C01 H3  SING N N 40 
9CH C05 H4  SING N N 41 
9CH C05 H5  SING N N 42 
9CH C05 H6  SING N N 43 
9CH C09 H7  SING N N 44 
9CH C09 H8  SING N N 45 
9CH C15 H9  SING N N 46 
9CH C16 H10 SING N N 47 
9CH C21 H11 SING N N 48 
9CH C25 H12 SING N N 49 
9CH C25 H13 SING N N 50 
9CH C26 H14 SING N N 51 
9CH C26 H15 SING N N 52 
9CH N27 H16 SING N N 53 
9CH C28 H18 SING N N 54 
9CH C28 H19 SING N N 55 
9CH C29 H20 SING N N 56 
9CH C29 H21 SING N N 57 
# 
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 
9CH InChI            InChI                1.03  "InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3" 
9CH InChIKey         InChI                1.03  QXCXMVYVUHVFLP-UHFFFAOYSA-N                                                                                                                                  
9CH SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O"                                                                                              
9CH SMILES           CACTVS               3.385 "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O"                                                                                              
9CH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C"                                                                                            
9CH SMILES           "OpenEye OEToolkits" 2.0.6 "CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C"                                                                                            
# 
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 
9CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9CH "Create component" 2017-05-06 EBI  
9CH "Initial release"  2018-04-04 RCSB 
# 
