data_7KO
# 
_chem_comp.id                                    7KO 
_chem_comp.name                                  "6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-04 
_chem_comp.pdbx_modified_date                    2017-10-20 
_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                        326.784 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7KO 
_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        5TSF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
7KO C5  C1  C  0 1 Y N N 14.264 107.755 134.138 1.121  -1.174 0.652  C5  7KO 1  
7KO C6  C2  C  0 1 Y N N 13.816 106.514 133.694 1.576  -2.467 0.465  C6  7KO 2  
7KO N1  N1  N  0 1 Y N N 13.116 105.599 134.394 1.077  -3.193 -0.527 N1  7KO 3  
7KO C2  C3  C  0 1 Y N N 12.847 106.008 135.698 0.153  -2.696 -1.336 C2  7KO 4  
7KO N3  N2  N  0 1 Y N N 13.238 107.213 136.270 -0.308 -1.463 -1.190 N3  7KO 5  
7KO C4  C4  C  0 1 Y N N 13.952 108.082 135.465 0.147  -0.679 -0.217 C4  7KO 6  
7KO CAK C5  C  0 1 Y N N 13.788 111.491 133.213 1.146  3.498  -0.273 CAK 7KO 7  
7KO CAL C6  C  0 1 Y N N 12.900 112.400 132.641 2.224  4.179  -0.817 CAL 7KO 8  
7KO CAQ C7  C  0 1 Y N N 12.106 113.192 133.484 3.485  3.619  -0.735 CAQ 7KO 9  
7KO NAP N3  N  0 1 Y N N 12.184 113.106 134.841 3.668  2.451  -0.150 NAP 7KO 10 
7KO CAO C8  C  0 1 Y N N 13.068 112.222 135.368 2.665  1.776  0.378  CAO 7KO 11 
7KO CAJ C9  C  0 1 Y N N 13.899 111.386 134.615 1.377  2.273  0.334  CAJ 7KO 12 
7KO CAI C10 C  0 1 N N N 14.878 110.393 135.213 0.238  1.497  0.945  CAI 7KO 13 
7KO NAH N4  N  0 1 N N N 14.343 109.291 136.031 -0.343 0.608  -0.064 NAH 7KO 14 
7KO NAA N5  N  0 1 N N N 12.141 105.137 136.482 -0.343 -3.485 -2.359 NAA 7KO 15 
7KO CL6 CL1 CL 0 0 N N N 14.166 106.038 132.104 2.787  -3.132 1.516  CL6 7KO 16 
7KO CAN C11 C  0 1 N N N 14.221 109.454 137.463 -1.441 1.079  -0.911 CAN 7KO 17 
7KO CAS C12 C  0 1 Y N N 15.167 108.700 138.323 -2.757 0.770  -0.245 CAS 7KO 18 
7KO CAT C13 C  0 1 Y N N 16.549 108.875 138.117 -3.398 -0.437 -0.482 CAT 7KO 19 
7KO CAW C14 C  0 1 Y N N 17.462 108.186 138.899 -4.606 -0.678 0.153  CAW 7KO 20 
7KO CAV C15 C  0 1 Y N N 16.980 107.293 139.876 -5.129 0.285  0.994  CAV 7KO 21 
7KO NAU N6  N  0 1 Y N N 15.643 107.100 140.087 -4.493 1.423  1.196  NAU 7KO 22 
7KO CAR C16 C  0 1 Y N N 14.775 107.795 139.314 -3.339 1.683  0.614  CAR 7KO 23 
7KO H1  H1  H  0 1 N N N 14.819 108.426 133.498 1.507  -0.563 1.454  H1  7KO 24 
7KO H2  H2  H  0 1 N N N 14.395 110.863 132.578 0.150  3.914  -0.319 H2  7KO 25 
7KO H3  H3  H  0 1 N N N 12.824 112.493 131.568 2.081  5.136  -1.297 H3  7KO 26 
7KO H4  H4  H  0 1 N N N 11.411 113.892 133.043 4.331  4.143  -1.155 H4  7KO 27 
7KO H5  H5  H  0 1 N N N 13.135 112.159 136.444 2.854  0.822  0.848  H5  7KO 28 
7KO H6  H6  H  0 1 N N N 15.433 109.939 134.378 0.610  0.905  1.781  H6  7KO 29 
7KO H7  H7  H  0 1 N N N 15.572 110.963 135.848 -0.524 2.190  1.300  H7  7KO 30 
7KO H8  H8  H  0 1 N N N 11.928 104.313 135.957 -0.013 -4.390 -2.477 H8  7KO 31 
7KO H9  H9  H  0 1 N N N 12.688 104.890 137.282 -1.019 -3.133 -2.958 H9  7KO 32 
7KO H10 H10 H  0 1 N N N 14.355 110.523 137.685 -1.352 2.156  -1.056 H10 7KO 33 
7KO H11 H11 H  0 1 N N N 13.203 109.145 137.744 -1.396 0.577  -1.877 H11 7KO 34 
7KO H12 H12 H  0 1 N N N 16.898 109.548 137.348 -2.965 -1.171 -1.145 H12 7KO 35 
7KO H13 H13 H  0 1 N N N 18.523 108.331 138.762 -5.133 -1.607 -0.009 H13 7KO 36 
7KO H14 H14 H  0 1 N N N 17.689 106.743 140.477 -6.071 0.105  1.492  H14 7KO 37 
7KO H15 H15 H  0 1 N N N 13.718 107.641 139.472 -2.844 2.624  0.807  H15 7KO 38 
# 
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 
7KO CL6 C6  SING N N 1  
7KO CAL CAK DOUB Y N 2  
7KO CAL CAQ SING Y N 3  
7KO CAK CAJ SING Y N 4  
7KO CAQ NAP DOUB Y N 5  
7KO C6  C5  DOUB Y N 6  
7KO C6  N1  SING Y N 7  
7KO C5  C4  SING Y N 8  
7KO N1  C2  DOUB Y N 9  
7KO CAJ CAI SING N N 10 
7KO CAJ CAO DOUB Y N 11 
7KO NAP CAO SING Y N 12 
7KO CAI NAH SING N N 13 
7KO C4  NAH SING N N 14 
7KO C4  N3  DOUB Y N 15 
7KO C2  N3  SING Y N 16 
7KO C2  NAA SING N N 17 
7KO NAH CAN SING N N 18 
7KO CAN CAS SING N N 19 
7KO CAT CAS DOUB Y N 20 
7KO CAT CAW SING Y N 21 
7KO CAS CAR SING Y N 22 
7KO CAW CAV DOUB Y N 23 
7KO CAR NAU DOUB Y N 24 
7KO CAV NAU SING Y N 25 
7KO C5  H1  SING N N 26 
7KO CAK H2  SING N N 27 
7KO CAL H3  SING N N 28 
7KO CAQ H4  SING N N 29 
7KO CAO H5  SING N N 30 
7KO CAI H6  SING N N 31 
7KO CAI H7  SING N N 32 
7KO NAA H8  SING N N 33 
7KO NAA H9  SING N N 34 
7KO CAN H10 SING N N 35 
7KO CAN H11 SING N N 36 
7KO CAT H12 SING N N 37 
7KO CAW H13 SING N N 38 
7KO CAV H14 SING N N 39 
7KO CAR H15 SING N N 40 
# 
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 
7KO SMILES           ACDLabs              12.01 "c1c(nc(nc1Cl)N)N(Cc2cccnc2)Cc3cnccc3"                                                                                  
7KO InChI            InChI                1.03  "InChI=1S/C16H15ClN6/c17-14-7-15(22-16(18)21-14)23(10-12-3-1-5-19-8-12)11-13-4-2-6-20-9-13/h1-9H,10-11H2,(H2,18,21,22)" 
7KO InChIKey         InChI                1.03  JDMRUOFJLDXEIQ-UHFFFAOYSA-N                                                                                             
7KO SMILES_CANONICAL CACTVS               3.385 "Nc1nc(Cl)cc(n1)N(Cc2cccnc2)Cc3cccnc3"                                                                                  
7KO SMILES           CACTVS               3.385 "Nc1nc(Cl)cc(n1)N(Cc2cccnc2)Cc3cccnc3"                                                                                  
7KO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CN(Cc2cccnc2)c3cc(nc(n3)N)Cl"                                                                                
7KO SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CN(Cc2cccnc2)c3cc(nc(n3)N)Cl"                                                                                
# 
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 
7KO "SYSTEMATIC NAME" ACDLabs              12.01 "6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine"    
7KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-~{N}4,~{N}4-bis(pyridin-3-ylmethyl)pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7KO "Create component" 2016-11-04 RCSB 
7KO "Initial release"  2017-10-25 RCSB 
# 
