data_EXJ
# 
_chem_comp.id                                    EXJ 
_chem_comp.name                                  "(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-08 
_chem_comp.pdbx_modified_date                    2018-03-09 
_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                        328.756 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXJ 
_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        6CCK 
_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 
EXJ C1  C1  C  0 1 N N N 30.472 -10.015 31.896 -4.969 -1.122 -0.738 C1  EXJ 1  
EXJ C2  C2  C  0 1 N N N 29.911 -10.819 30.959 -5.404 0.329  -0.790 C2  EXJ 2  
EXJ C3  C3  C  0 1 N N N 28.510 -10.581 30.565 -4.325 1.362  -0.527 C3  EXJ 3  
EXJ C13 C4  C  0 1 N N R 24.172 -7.567  31.498 1.310  -0.206 0.643  C13 EXJ 4  
EXJ C14 C5  C  0 1 N N N 23.195 -6.445  31.920 1.238  -0.716 2.083  C14 EXJ 5  
EXJ C15 C6  C  0 1 N N N 21.926 -6.544  31.216 -0.097 -1.281 2.338  C15 EXJ 6  
EXJ C16 C7  C  0 1 Y N N 23.640 -8.938  31.973 2.712  0.259  0.344  C16 EXJ 7  
EXJ C17 C8  C  0 1 Y N N 23.925 -9.420  33.272 3.577  -0.560 -0.356 C17 EXJ 8  
EXJ C18 C9  C  0 1 Y N N 23.422 -10.668 33.658 4.865  -0.132 -0.630 C18 EXJ 9  
EXJ C19 C10 C  0 1 Y N N 22.645 -11.447 32.790 5.284  1.115  -0.204 C19 EXJ 10 
EXJ C20 C11 C  0 1 Y N N 22.399 -11.003 31.487 4.418  1.933  0.496  C20 EXJ 11 
EXJ C21 C12 C  0 1 Y N N 22.883 -9.741  31.095 3.131  1.508  0.766  C21 EXJ 12 
EXJ N4  N1  N  0 1 Y N N 27.973 -9.528  31.166 -3.080 0.908  -0.272 N4  EXJ 13 
EXJ C5  C13 C  0 1 Y N N 28.586 -8.760  32.092 -2.797 -0.424 -0.249 C5  EXJ 14 
EXJ N6  N2  N  0 1 N N N 29.835 -8.986  32.434 -3.734 -1.385 -0.473 N6  EXJ 15 
EXJ N7  N3  N  0 1 Y N N 26.644 -8.989  31.077 -1.881 1.582  0.006  N7  EXJ 16 
EXJ C8  C14 C  0 1 Y N N 26.540 -7.979  31.868 -0.960 0.664  0.178  C8  EXJ 17 
EXJ N9  N4  N  0 1 Y N N 27.828 -7.828  32.484 -1.506 -0.544 0.026  N9  EXJ 18 
EXJ C10 C15 C  0 1 N N N 31.891 -10.254 32.366 -5.958 -2.232 -0.983 C10 EXJ 19 
EXJ O11 O1  O  0 1 N N N 27.879 -11.246 29.744 -4.570 2.546  -0.547 O11 EXJ 20 
EXJ N12 N5  N  0 1 N N N 25.486 -7.248  32.070 0.378  0.912  0.474  N12 EXJ 21 
EXJ CL  CL1 CL 0 0 N N N 23.753 -11.242 35.260 5.952  -1.161 -1.509 CL  EXJ 22 
EXJ N23 N6  N  0 1 N N N 20.908 -6.617  30.685 -1.128 -1.717 2.534  N23 EXJ 23 
EXJ H1  H1  H  0 1 N N N 29.969 -11.849 31.340 -5.825 0.521  -1.776 H1  EXJ 24 
EXJ H2  H2  H  0 1 N N N 30.522 -10.730 30.049 -6.194 0.473  -0.053 H2  EXJ 25 
EXJ H3  H3  H  0 1 N N N 24.240 -7.578  30.400 1.041  -1.010 -0.041 H3  EXJ 26 
EXJ H4  H4  H  0 1 N N N 23.653 -5.470  31.695 1.994  -1.488 2.234  H4  EXJ 27 
EXJ H5  H5  H  0 1 N N N 23.010 -6.522  33.002 1.421  0.109  2.771  H5  EXJ 28 
EXJ H6  H6  H  0 1 N N N 24.522 -8.834  33.956 3.249  -1.534 -0.688 H6  EXJ 29 
EXJ H7  H7  H  0 1 N N N 22.237 -12.389 33.127 6.289  1.449  -0.418 H7  EXJ 30 
EXJ H8  H8  H  0 1 N N N 21.846 -11.619 30.793 4.746  2.907  0.829  H8  EXJ 31 
EXJ H9  H9  H  0 1 N N N 22.670 -9.380  30.100 2.454  2.148  1.312  H9  EXJ 32 
EXJ H10 H10 H  0 1 N N N 32.164 -9.493  33.112 -5.453 -3.194 -0.897 H10 EXJ 33 
EXJ H11 H11 H  0 1 N N N 31.964 -11.254 32.819 -6.759 -2.175 -0.246 H11 EXJ 34 
EXJ H12 H12 H  0 1 N N N 32.577 -10.189 31.509 -6.378 -2.131 -1.984 H12 EXJ 35 
EXJ H13 H13 H  0 1 N N N 25.717 -6.333  31.738 0.693  1.824  0.568  H13 EXJ 36 
# 
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 
EXJ O11 C3  DOUB N N 1  
EXJ C3  C2  SING N N 2  
EXJ C3  N4  SING N N 3  
EXJ N23 C15 TRIP N N 4  
EXJ C2  C1  SING N N 5  
EXJ N7  N4  SING Y N 6  
EXJ N7  C8  DOUB Y N 7  
EXJ C21 C20 DOUB Y N 8  
EXJ C21 C16 SING Y N 9  
EXJ N4  C5  SING Y N 10 
EXJ C15 C14 SING N N 11 
EXJ C20 C19 SING Y N 12 
EXJ C13 C14 SING N N 13 
EXJ C13 C16 SING N N 14 
EXJ C13 N12 SING N N 15 
EXJ C8  N12 SING N N 16 
EXJ C8  N9  SING Y N 17 
EXJ C1  C10 SING N N 18 
EXJ C1  N6  DOUB N N 19 
EXJ C16 C17 DOUB Y N 20 
EXJ C5  N6  SING N N 21 
EXJ C5  N9  DOUB Y N 22 
EXJ C19 C18 DOUB Y N 23 
EXJ C17 C18 SING Y N 24 
EXJ C18 CL  SING N N 25 
EXJ C2  H1  SING N N 26 
EXJ C2  H2  SING N N 27 
EXJ C13 H3  SING N N 28 
EXJ C14 H4  SING N N 29 
EXJ C14 H5  SING N N 30 
EXJ C17 H6  SING N N 31 
EXJ C19 H7  SING N N 32 
EXJ C20 H8  SING N N 33 
EXJ C21 H9  SING N N 34 
EXJ C10 H10 SING N N 35 
EXJ C10 H11 SING N N 36 
EXJ C10 H12 SING N N 37 
EXJ N12 H13 SING N N 38 
# 
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 
EXJ SMILES           ACDLabs              12.01 "C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3"                                                                                       
EXJ InChI            InChI                1.03  "InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1" 
EXJ InChIKey         InChI                1.03  NHMPMHHRMRFBHQ-GFCCVEGCSA-N                                                                                                           
EXJ SMILES_CANONICAL CACTVS               3.385 "CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1"                                                                                       
EXJ SMILES           CACTVS               3.385 "CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1"                                                                                        
EXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl"                                                                                       
EXJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)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 
EXJ "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile"         
EXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(3-chlorophenyl)-3-[(5-methyl-7-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EXJ "Create component" 2018-02-08 RCSB 
EXJ "Initial release"  2018-03-14 RCSB 
# 
