data_K1S
# 
_chem_comp.id                                    K1S 
_chem_comp.name                                  "N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N5" 
_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                        205.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K1S 
_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        5QJQ 
_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 
K1S N1  N1  N 0 1 Y N N -16.971 -13.558 -2.534 -2.368 -0.731 0.063  N1  K1S 1  
K1S N3  N2  N 0 1 Y N N -18.775 -16.267 -4.174 -0.361 2.103  -0.298 N3  K1S 2  
K1S C4  C1  C 0 1 Y N N -16.868 -14.941 -5.089 0.331  -0.316 0.049  C4  K1S 3  
K1S C5  C2  C 0 1 Y N N -16.009 -13.892 -4.732 -0.184 -1.587 0.217  C5  K1S 4  
K1S C6  C3  C 0 1 Y N N -16.089 -13.244 -3.484 -1.565 -1.762 0.219  C6  K1S 5  
K1S C7  C4  C 0 1 N N N -15.117 -12.150 -3.237 -2.145 -3.141 0.401  C7  K1S 6  
K1S C8  C5  C 0 1 Y N N -17.849 -14.604 -2.876 -1.885 0.506  -0.101 C8  K1S 7  
K1S N   N3  N 0 1 N N N -16.767 -15.557 -6.384 1.692  -0.105 0.042  N   K1S 8  
K1S C   C6  C 0 1 N N N -14.617 -15.475 -7.446 2.952  -1.825 -1.156 C   K1S 9  
K1S C1  C7  C 0 1 N N N -16.025 -14.931 -7.492 2.609  -1.234 0.213  C1  K1S 10 
K1S C2  C8  C 0 1 N N N -17.409 -16.905 -6.708 2.222  1.249  -0.137 C2  K1S 11 
K1S C3  C9  C 0 1 N N N -18.789 -16.878 -7.385 2.383  1.918  1.230  C3  K1S 12 
K1S C9  C10 C 0 1 Y N N -19.370 -16.164 -2.972 -1.556 2.633  -0.390 C9  K1S 13 
K1S N2  N4  N 0 1 Y N N -18.845 -15.177 -2.151 -2.476 1.683  -0.273 N2  K1S 14 
K1S N4  N5  N 0 1 Y N N -17.808 -15.292 -4.122 -0.536 0.726  -0.110 N4  K1S 15 
K1S H1  H1  H 0 1 N N N -15.259 -13.569 -5.439 0.476  -2.433 0.345  H1  K1S 16 
K1S H2  H2  H 0 1 N N N -15.282 -11.732 -2.233 -2.301 -3.333 1.463  H2  K1S 17 
K1S H3  H3  H 0 1 N N N -14.093 -12.547 -3.305 -3.098 -3.207 -0.124 H3  K1S 18 
K1S H4  H4  H 0 1 N N N -15.255 -11.360 -3.990 -1.455 -3.882 -0.004 H4  K1S 19 
K1S H5  H5  H 0 1 N N N -14.025 -15.032 -8.260 2.039  -2.169 -1.642 H5  K1S 20 
K1S H6  H6  H 0 1 N N N -14.158 -15.222 -6.479 3.426  -1.061 -1.773 H6  K1S 21 
K1S H7  H7  H 0 1 N N N -14.642 -16.568 -7.565 3.635  -2.665 -1.029 H7  K1S 22 
K1S H8  H8  H 0 1 N N N -16.012 -13.838 -7.367 3.522  -0.890 0.699  H8  K1S 23 
K1S H9  H9  H 0 1 N N N -16.496 -15.185 -8.453 2.135  -1.997 0.830  H9  K1S 24 
K1S H10 H10 H 0 1 N N N -17.514 -17.458 -5.763 3.191  1.197  -0.632 H10 K1S 25 
K1S H11 H11 H 0 1 N N N -16.723 -17.447 -7.375 1.532  1.832  -0.747 H11 K1S 26 
K1S H12 H12 H 0 1 N N N -19.132 -17.908 -7.560 1.413  1.970  1.726  H12 K1S 27 
K1S H13 H13 H 0 1 N N N -19.507 -16.358 -6.733 3.073  1.336  1.841  H13 K1S 28 
K1S H14 H14 H 0 1 N N N -18.716 -16.348 -8.346 2.777  2.926  1.097  H14 K1S 29 
K1S H15 H15 H 0 1 N N N -20.190 -16.799 -2.671 -1.761 3.683  -0.539 H15 K1S 30 
# 
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 
K1S C1 C   SING N N 1  
K1S C1 N   SING N N 2  
K1S C3 C2  SING N N 3  
K1S C2 N   SING N N 4  
K1S N  C4  SING N N 5  
K1S C4 C5  DOUB Y N 6  
K1S C4 N4  SING Y N 7  
K1S C5 C6  SING Y N 8  
K1S N3 N4  SING Y N 9  
K1S N3 C9  DOUB Y N 10 
K1S N4 C8  SING Y N 11 
K1S C6 C7  SING N N 12 
K1S C6 N1  DOUB Y N 13 
K1S C9 N2  SING Y N 14 
K1S C8 N1  SING Y N 15 
K1S C8 N2  DOUB Y N 16 
K1S C5 H1  SING N N 17 
K1S C7 H2  SING N N 18 
K1S C7 H3  SING N N 19 
K1S C7 H4  SING N N 20 
K1S C  H5  SING N N 21 
K1S C  H6  SING N N 22 
K1S C  H7  SING N N 23 
K1S C1 H8  SING N N 24 
K1S C1 H9  SING N N 25 
K1S C2 H10 SING N N 26 
K1S C2 H11 SING N N 27 
K1S C3 H12 SING N N 28 
K1S C3 H13 SING N N 29 
K1S C3 H14 SING N N 30 
K1S C9 H15 SING N N 31 
# 
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 
K1S SMILES           ACDLabs              12.01 "n1c(cc(n2ncnc12)N(CC)CC)C"                                                     
K1S InChI            InChI                1.03  "InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3" 
K1S InChIKey         InChI                1.03  GSNOZLZNQMLSKJ-UHFFFAOYSA-N                                                     
K1S SMILES_CANONICAL CACTVS               3.385 "CCN(CC)c1cc(C)nc2ncnn12"                                                       
K1S SMILES           CACTVS               3.385 "CCN(CC)c1cc(C)nc2ncnn12"                                                       
K1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)c1cc(nc2n1ncn2)C"                                                       
K1S SMILES           "OpenEye OEToolkits" 2.0.6 "CCN(CC)c1cc(nc2n1ncn2)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 
K1S "SYSTEMATIC NAME" ACDLabs              12.01 "N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine"        
K1S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},~{N}-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K1S "Create component" 2018-10-25 RCSB 
K1S "Initial release"  2018-12-19 RCSB 
# 
