data_DXO
# 
_chem_comp.id                                    DXO 
_chem_comp.name                                  "2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-02 
_chem_comp.pdbx_modified_date                    2015-02-27 
_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                        315.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DXO 
_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        4URW 
_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 
DXO C11  C11  C 0 1 N N N 45.681 42.341 77.638 1.083  -2.540 -1.397 C11  DXO 1  
DXO C10  C10  C 0 1 Y N N 45.312 41.537 76.416 2.279  -2.036 -0.631 C10  DXO 2  
DXO C9   C9   C 0 1 Y N N 45.572 42.050 75.141 3.452  -2.763 -0.625 C9   DXO 3  
DXO C8   C8   C 0 1 Y N N 45.232 41.345 74.000 4.551  -2.301 0.077  C8   DXO 4  
DXO C7   C7   C 0 1 Y N N 44.612 40.112 74.113 4.480  -1.111 0.778  C7   DXO 5  
DXO C5   C5   C 0 1 Y N N 44.298 39.572 75.365 3.312  -0.376 0.779  C5   DXO 6  
DXO C6   C6   C 0 1 N N N 43.610 38.235 75.449 3.237  0.921  1.543  C6   DXO 7  
DXO C4   C4   C 0 1 Y N N 44.659 40.289 76.527 2.204  -0.833 0.068  C4   DXO 8  
DXO C3   C3   C 0 1 Y N N 44.425 39.717 77.881 0.948  -0.045 0.060  C3   DXO 9  
DXO N2   N2   N 0 1 Y N N 43.185 39.721 78.388 0.985  1.263  -0.178 N2   DXO 10 
DXO C1   C1   C 0 1 Y N N 43.106 39.193 79.619 -0.142 1.970  -0.185 C1   DXO 11 
DXO S    S    S 0 1 N N N 41.541 39.064 80.400 -0.093 3.702  -0.502 S    DXO 12 
DXO C    C    C 0 1 N N N 40.464 39.916 79.257 1.688  3.930  -0.732 C    DXO 13 
DXO N1   N1   N 0 1 Y N N 45.521 39.246 78.495 -0.216 -0.646 0.286  N1   DXO 14 
DXO C2   C2   C 0 1 Y N N 45.303 38.729 79.722 -1.343 0.061  0.279  C2   DXO 15 
DXO N    N    N 0 1 Y N N 44.108 38.676 80.342 -1.305 1.368  0.046  N    DXO 16 
DXO N3   N3   N 0 1 N N N 46.388 38.295 80.415 -2.551 -0.564 0.513  N3   DXO 17 
DXO C15  C15  C 0 1 N N N 47.695 38.932 80.217 -3.660 0.398  0.460  C15  DXO 18 
DXO C14  C14  C 0 1 N N N 48.814 37.964 80.506 -4.969 -0.317 0.802  C14  DXO 19 
DXO N4   N4   N 0 1 N N N 48.694 37.461 81.886 -5.185 -1.419 -0.146 N4   DXO 20 
DXO C13  C13  C 0 1 N N N 47.396 36.803 82.095 -4.076 -2.381 -0.093 C13  DXO 21 
DXO C12  C12  C 0 1 N N N 46.256 37.743 81.768 -2.767 -1.666 -0.435 C12  DXO 22 
DXO H111 H111 H 0 0 N N N 44.843 42.998 77.912 0.424  -3.088 -0.723 H111 DXO 23 
DXO H112 H112 H 0 0 N N N 45.900 41.659 78.473 0.543  -1.696 -1.825 H112 DXO 24 
DXO H113 H113 H 0 0 N N N 46.570 42.952 77.420 1.416  -3.202 -2.197 H113 DXO 25 
DXO H9   H9   H 0 1 N N N 46.047 43.015 75.045 3.513  -3.693 -1.170 H9   DXO 26 
DXO H8   H8   H 0 1 N N N 45.449 41.755 73.025 5.467  -2.873 0.079  H8   DXO 27 
DXO H7   H7   H 0 1 N N N 44.367 39.558 73.219 5.341  -0.756 1.325  H7   DXO 28 
DXO H61C H61C H 0 0 N N N 44.365 37.435 75.487 3.469  1.750  0.875  H61C DXO 29 
DXO H62C H62C H 0 0 N N N 42.991 38.198 76.358 2.231  1.048  1.944  H62C DXO 30 
DXO H63C H63C H 0 0 N N N 42.971 38.095 74.564 3.955  0.902  2.362  H63C DXO 31 
DXO HC1  HC1  H 0 1 N N N 39.434 39.903 79.643 2.213  3.631  0.175  HC1  DXO 32 
DXO HC2  HC2  H 0 1 N N N 40.800 40.957 79.144 2.027  3.318  -1.568 HC2  DXO 33 
DXO HC3  HC3  H 0 1 N N N 40.495 39.413 78.279 1.895  4.979  -0.943 HC3  DXO 34 
DXO H151 H151 H 0 0 N N N 47.775 39.274 79.175 -3.484 1.197  1.180  H151 DXO 35 
DXO H152 H152 H 0 0 N N N 47.781 39.795 80.894 -3.728 0.820  -0.543 H152 DXO 36 
DXO H121 H121 H 0 0 N N N 46.255 38.570 82.493 -2.824 -1.267 -1.448 H121 DXO 37 
DXO H122 H122 H 0 0 N N N 45.307 37.192 81.839 -1.938 -2.371 -0.368 H122 DXO 38 
DXO H141 H141 H 0 0 N N N 48.757 37.120 79.803 -4.912 -0.716 1.815  H141 DXO 39 
DXO H142 H142 H 0 0 N N N 49.780 38.476 80.387 -5.798 0.388  0.735  H142 DXO 40 
DXO H4   H4   H 0 1 N N N 49.426 36.802 82.059 -6.068 -1.876 0.025  H4   DXO 41 
DXO H131 H131 H 0 0 N N N 47.332 35.918 81.444 -4.008 -2.803 0.910  H131 DXO 42 
DXO H132 H132 H 0 0 N N N 47.315 36.491 83.147 -4.252 -3.180 -0.813 H132 DXO 43 
# 
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 
DXO C11 C10  SING N N 1  
DXO C10 C9   SING Y N 2  
DXO C10 C4   DOUB Y N 3  
DXO C9  C8   DOUB Y N 4  
DXO C8  C7   SING Y N 5  
DXO C7  C5   DOUB Y N 6  
DXO C5  C6   SING N N 7  
DXO C5  C4   SING Y N 8  
DXO C4  C3   SING N N 9  
DXO C3  N2   SING Y N 10 
DXO C3  N1   DOUB Y N 11 
DXO N2  C1   DOUB Y N 12 
DXO C1  S    SING N N 13 
DXO C1  N    SING Y N 14 
DXO S   C    SING N N 15 
DXO N1  C2   SING Y N 16 
DXO C2  N    DOUB Y N 17 
DXO C2  N3   SING N N 18 
DXO N3  C15  SING N N 19 
DXO N3  C12  SING N N 20 
DXO C15 C14  SING N N 21 
DXO C14 N4   SING N N 22 
DXO N4  C13  SING N N 23 
DXO C13 C12  SING N N 24 
DXO C11 H111 SING N N 25 
DXO C11 H112 SING N N 26 
DXO C11 H113 SING N N 27 
DXO C9  H9   SING N N 28 
DXO C8  H8   SING N N 29 
DXO C7  H7   SING N N 30 
DXO C6  H61C SING N N 31 
DXO C6  H62C SING N N 32 
DXO C6  H63C SING N N 33 
DXO C   HC1  SING N N 34 
DXO C   HC2  SING N N 35 
DXO C   HC3  SING N N 36 
DXO C15 H151 SING N N 37 
DXO C15 H152 SING N N 38 
DXO C12 H121 SING N N 39 
DXO C12 H122 SING N N 40 
DXO C14 H141 SING N N 41 
DXO C14 H142 SING N N 42 
DXO N4  H4   SING N N 43 
DXO C13 H131 SING N N 44 
DXO C13 H132 SING N N 45 
# 
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 
DXO SMILES           ACDLabs              12.01 "n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C"                                                                          
DXO InChI            InChI                1.03  "InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3" 
DXO InChIKey         InChI                1.03  BTBDLXYXRSAUSS-UHFFFAOYSA-N                                                                                   
DXO SMILES_CANONICAL CACTVS               3.385 "CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3"                                                                          
DXO SMILES           CACTVS               3.385 "CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3"                                                                          
DXO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C"                                                                          
DXO SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)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 
DXO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2,6-dimethylphenyl)-4-(methylsulfanyl)-6-(piperazin-1-yl)-1,3,5-triazine" 
DXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2,6-dimethylphenyl)-4-methylsulfanyl-6-piperazin-1-yl-1,3,5-triazine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DXO "Create component" 2014-07-02 EBI  
DXO "Initial release"  2015-03-04 RCSB 
# 
