data_K3P
# 
_chem_comp.id                                    K3P 
_chem_comp.name                                  "5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-25 
_chem_comp.pdbx_modified_date                    2018-12-14 
_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                        210.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K3P 
_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        5QK7 
_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 
K3P N1 N1  N  0 1 Y N N -21.548 27.650 -57.320 0.648  1.424  0.051  N1 K3P 1  
K3P N3 N2  N  0 1 Y N N -19.645 28.020 -53.512 -3.077 1.113  0.006  N3 K3P 2  
K3P C4 C1  C  0 1 Y N N -21.601 27.931 -58.650 1.632  2.298  -0.008 C4 K3P 3  
K3P C5 C2  C  0 1 Y N N -22.191 25.788 -59.290 3.222  0.637  -0.072 C5 K3P 4  
K3P C6 C3  C  0 1 Y N N -22.177 25.374 -57.969 2.221  -0.315 -0.012 C6 K3P 5  
K3P C7 C4  C  0 1 Y N N -19.867 27.040 -54.429 -1.771 1.050  0.064  C7 K3P 6  
K3P N  N3  N  0 1 Y N N -20.872 28.576 -53.263 -3.580 -0.194 -0.035 N  K3P 7  
K3P C  C5  C  0 1 N N N -21.033 29.635 -52.250 -4.993 -0.573 -0.104 C  K3P 8  
K3P O  O1  O  0 1 N N N -21.843 26.085 -55.631 -0.119 -0.775 0.112  O  K3P 9  
K3P C1 C6  C  0 1 Y N N -21.892 27.989 -54.025 -2.524 -1.048 0.001  C1 K3P 10 
K3P C2 C7  C  0 1 Y N N -21.244 26.992 -54.770 -1.394 -0.299 0.062  C2 K3P 11 
K3P C3 C8  C  0 1 Y N N -21.853 26.341 -56.990 0.897  0.119  0.051  C3 K3P 12 
K3P N2 N4  N  0 1 Y N N -21.915 27.053 -59.661 2.894  1.921  -0.068 N2 K3P 13 
K3P CL CL1 CL 0 0 N N N -22.534 23.750 -57.659 2.603  -2.009 -0.014 CL K3P 14 
K3P H1 H1  H  0 1 N N N -21.374 28.946 -58.941 1.399  3.352  -0.007 H1 K3P 15 
K3P H2 H2  H  0 1 N N N -22.434 25.066 -60.056 4.259  0.338  -0.121 H2 K3P 16 
K3P H3 H3  H  0 1 N N N -19.106 26.392 -54.838 -1.099 1.894  0.105  H3 K3P 17 
K3P H4 H4  H  0 1 N N N -20.058 29.855 -51.790 -5.297 -0.653 -1.147 H4 K3P 18 
K3P H5 H5  H  0 1 N N N -21.425 30.544 -52.729 -5.136 -1.534 0.391  H5 K3P 19 
K3P H6 H6  H  0 1 N N N -21.736 29.297 -51.475 -5.597 0.185  0.394  H6 K3P 20 
K3P H7 H7  H  0 1 N N N -22.941 28.246 -54.036 -2.574 -2.126 -0.016 H7 K3P 21 
# 
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 
K3P N2 C5 DOUB Y N 1  
K3P N2 C4 SING Y N 2  
K3P C5 C6 SING Y N 3  
K3P C4 N1 DOUB Y N 4  
K3P C6 CL SING N N 5  
K3P C6 C3 DOUB Y N 6  
K3P N1 C3 SING Y N 7  
K3P C3 O  SING N N 8  
K3P O  C2 SING N N 9  
K3P C2 C7 SING Y N 10 
K3P C2 C1 DOUB Y N 11 
K3P C7 N3 DOUB Y N 12 
K3P C1 N  SING Y N 13 
K3P N3 N  SING Y N 14 
K3P N  C  SING N N 15 
K3P C4 H1 SING N N 16 
K3P C5 H2 SING N N 17 
K3P C7 H3 SING N N 18 
K3P C  H4 SING N N 19 
K3P C  H5 SING N N 20 
K3P C  H6 SING N N 21 
K3P C1 H7 SING N N 22 
# 
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 
K3P SMILES           ACDLabs              12.01 "n1c(c(cnc1)Cl)Oc2cnn(C)c2"                                           
K3P InChI            InChI                1.03  "InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3" 
K3P InChIKey         InChI                1.03  JGBBXYYBQPDVEM-UHFFFAOYSA-N                                           
K3P SMILES_CANONICAL CACTVS               3.385 "Cn1cc(Oc2ncncc2Cl)cn1"                                               
K3P SMILES           CACTVS               3.385 "Cn1cc(Oc2ncncc2Cl)cn1"                                               
K3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)Oc2c(cncn2)Cl"                                             
K3P SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)Oc2c(cncn2)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 
K3P "SYSTEMATIC NAME" ACDLabs              12.01 "5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine" 
K3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-4-(1-methylpyrazol-4-yl)oxy-pyrimidine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K3P "Create component" 2018-10-25 RCSB 
K3P "Initial release"  2018-12-19 RCSB 
# 
