data_6T5
# 
_chem_comp.id                                    6T5 
_chem_comp.name                                  "6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-17 
_chem_comp.pdbx_modified_date                    2016-07-22 
_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                        244.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6T5 
_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        5KH9 
_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 
6T5 O   O1  O 0 1 N N N -2.552  5.217 6.263  -2.370 -2.854 -0.257 O   6T5 1  
6T5 C3  C1  C 0 1 N N N -2.188  4.259 6.976  -2.617 -1.665 -0.135 C3  6T5 2  
6T5 N1  N1  N 0 1 N N N -0.881  3.896 6.961  -3.891 -1.259 0.008  N1  6T5 3  
6T5 N2  N2  N 0 1 N N N -0.348  2.881 7.718  -4.187 -0.014 0.139  N2  6T5 4  
6T5 C1  C2  C 0 1 N N N -1.156  2.196 8.454  -3.256 0.900  0.136  C1  6T5 5  
6T5 C   C3  C 0 1 N N N -0.580  1.082 9.258  -3.618 2.355  0.290  C   6T5 6  
6T5 N   N3  N 0 1 N N N -3.050  3.553 7.778  -1.619 -0.777 -0.141 N   6T5 7  
6T5 C2  C4  C 0 1 N N N -2.570  2.526 8.494  -1.903 0.514  -0.013 C2  6T5 8  
6T5 N3  N4  N 0 1 N N N -3.441  2.025 9.393  -0.900 1.457  -0.020 N3  6T5 9  
6T5 C4  C5  C 0 1 Y N N -4.854  2.124 9.490  0.438  1.055  -0.048 C4  6T5 10 
6T5 C9  C6  C 0 1 Y N N -5.434  1.806 10.717 1.383  1.826  -0.712 C9  6T5 11 
6T5 C8  C7  C 0 1 Y N N -6.805  1.898 10.883 2.705  1.425  -0.738 C8  6T5 12 
6T5 C7  C8  C 0 1 Y N N -7.636  2.258 9.824  3.087  0.257  -0.103 C7  6T5 13 
6T5 C10 C9  C 0 1 N N N -9.141  2.352 10.053 4.530  -0.177 -0.133 C10 6T5 14 
6T5 C12 C10 C 0 1 N N N -9.590  3.786 10.369 5.066  -0.266 1.297  C12 6T5 15 
6T5 C11 C11 C 0 1 N N N -9.969  1.728 8.924  4.636  -1.548 -0.803 C11 6T5 16 
6T5 C6  C12 C 0 1 Y N N -7.053  2.507 8.583  2.149  -0.512 0.560  C6  6T5 17 
6T5 C5  C13 C 0 1 Y N N -5.682  2.429 8.407  0.827  -0.114 0.594  C5  6T5 18 
6T5 H1  H1  H 0 1 N N N -0.264  4.401 6.358  -4.602 -1.919 0.014  H1  6T5 19 
6T5 H2  H2  H 0 1 N N N 0.504   1.024 9.081  -4.699 2.451  0.391  H2  6T5 20 
6T5 H3  H3  H 0 1 N N N -0.768  1.266 10.326 -3.133 2.758  1.179  H3  6T5 21 
6T5 H4  H4  H 0 1 N N N -1.051  0.134 8.961  -3.285 2.908  -0.588 H4  6T5 22 
6T5 H5  H5  H 0 1 N N N -3.016  1.488 10.121 -1.122 2.401  -0.006 H5  6T5 23 
6T5 H6  H6  H 0 1 N N N -4.812  1.487 11.540 1.085  2.737  -1.209 H6  6T5 24 
6T5 H7  H7  H 0 1 N N N -7.238  1.687 11.850 3.440  2.024  -1.254 H7  6T5 25 
6T5 H8  H8  H 0 1 N N N -9.354  1.758 10.954 5.116  0.549  -0.697 H8  6T5 26 
6T5 H9  H9  H 0 1 N N N -8.971  4.194 11.182 4.480  -0.992 1.860  H9  6T5 27 
6T5 H10 H10 H 0 1 N N N -9.475  4.412 9.472  6.110  -0.580 1.275  H10 6T5 28 
6T5 H11 H11 H 0 1 N N N -10.645 3.780 10.679 4.991  0.711  1.774  H11 6T5 29 
6T5 H12 H12 H 0 1 N N N -11.040 1.831 9.154  4.254  -1.485 -1.822 H12 6T5 30 
6T5 H13 H13 H 0 1 N N N -9.746  2.243 7.978  5.679  -1.862 -0.825 H13 6T5 31 
6T5 H14 H14 H 0 1 N N N -9.715  0.662 8.830  4.050  -2.274 -0.240 H14 6T5 32 
6T5 H15 H15 H 0 1 N N N -7.682  2.765 7.744  2.451  -1.424 1.054  H15 6T5 33 
6T5 H16 H16 H 0 1 N N N -5.252  2.604 7.432  0.094  -0.716 1.112  H16 6T5 34 
# 
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 
6T5 O   C3  DOUB N N 1  
6T5 N1  C3  SING N N 2  
6T5 N1  N2  SING N N 3  
6T5 C3  N   SING N N 4  
6T5 N2  C1  DOUB N N 5  
6T5 N   C2  DOUB N N 6  
6T5 C5  C6  DOUB Y N 7  
6T5 C5  C4  SING Y N 8  
6T5 C1  C2  SING N N 9  
6T5 C1  C   SING N N 10 
6T5 C2  N3  SING N N 11 
6T5 C6  C7  SING Y N 12 
6T5 C11 C10 SING N N 13 
6T5 N3  C4  SING N N 14 
6T5 C4  C9  DOUB Y N 15 
6T5 C7  C10 SING N N 16 
6T5 C7  C8  DOUB Y N 17 
6T5 C10 C12 SING N N 18 
6T5 C9  C8  SING Y N 19 
6T5 N1  H1  SING N N 20 
6T5 C   H2  SING N N 21 
6T5 C   H3  SING N N 22 
6T5 C   H4  SING N N 23 
6T5 N3  H5  SING N N 24 
6T5 C9  H6  SING N N 25 
6T5 C8  H7  SING N N 26 
6T5 C10 H8  SING N N 27 
6T5 C12 H9  SING N N 28 
6T5 C12 H10 SING N N 29 
6T5 C12 H11 SING N N 30 
6T5 C11 H12 SING N N 31 
6T5 C11 H13 SING N N 32 
6T5 C11 H14 SING N N 33 
6T5 C6  H15 SING N N 34 
6T5 C5  H16 SING N N 35 
# 
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 
6T5 InChI            InChI                1.03  "InChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18)" 
6T5 InChIKey         InChI                1.03  SRUWPAISQUBIOQ-UHFFFAOYSA-N                                                                           
6T5 SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1"                                                                     
6T5 SMILES           CACTVS               3.385 "CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1"                                                                     
6T5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C"                                                                     
6T5 SMILES           "OpenEye OEToolkits" 2.0.5 "CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)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 
6T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6T5 "Create component" 2016-06-17 RCSB 
6T5 "Initial release"  2016-07-27 RCSB 
# 
