data_EXP
# 
_chem_comp.id                                    EXP 
_chem_comp.name                                  "2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 Br N5 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                        334.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXP 
_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        6CCM 
_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 
EXP C2  C1  C  0 1 Y N N 170.696 171.650 56.761 3.710  -0.202 -0.544 C2   EXP 1  
EXP C12 C2  C  0 1 N N N 171.140 175.927 58.371 -0.412 -1.053 -0.550 C12  EXP 2  
EXP C13 C3  C  0 1 Y N N 169.193 176.181 56.738 -2.737 -0.141 -0.382 C13  EXP 3  
EXP C14 C4  C  0 1 Y N N 168.601 176.755 55.605 -4.061 -0.254 0.003  C14  EXP 4  
EXP C15 C5  C  0 1 Y N N 170.485 176.571 57.137 -1.853 -1.173 -0.126 C15  EXP 5  
EXP C17 C6  C  0 1 N N N 170.541 168.390 55.136 7.102  -0.130 -2.056 C17  EXP 6  
EXP C18 C7  C  0 1 Y N N 170.590 178.110 55.241 -3.615 -2.430 0.898  C18  EXP 7  
EXP C19 C8  C  0 1 Y N N 169.291 177.724 54.854 -4.500 -1.399 0.644  C19  EXP 8  
EXP C20 C9  C  0 1 Y N N 171.185 177.534 56.379 -2.291 -2.315 0.518  C20  EXP 9  
EXP N1  N1  N  0 1 Y N N 171.599 172.347 56.046 3.813  0.336  0.703  N1   EXP 10 
EXP N3  N2  N  0 1 Y N N 170.216 172.316 57.722 2.439  -0.536 -0.720 N3   EXP 11 
EXP N4  N3  N  0 1 Y N N 171.629 173.621 56.742 2.528  0.305  1.266  N4   EXP 12 
EXP C5  C10 C  0 1 N N N 172.224 171.852 54.960 4.992  0.779  1.187  C5   EXP 13 
EXP C6  C11 C  0 1 Y N N 170.841 173.605 57.759 1.733  -0.230 0.370  C6   EXP 14 
EXP C7  C12 C  0 1 N N N 171.866 170.457 54.617 6.206  0.655  0.285  C7   EXP 15 
EXP N8  N4  N  0 1 N N N 170.406 170.415 56.439 4.771  -0.336 -1.383 N8   EXP 16 
EXP C9  C13 C  0 1 N N N 170.956 169.823 55.393 5.967  0.041  -1.079 C9   EXP 17 
EXP N10 N5  N  0 1 N N N 170.627 174.572 58.606 0.366  -0.444 0.531  N10  EXP 18 
EXP O11 O1  O  0 1 N N N 172.989 172.516 54.283 5.078  1.256  2.294  O11  EXP 19 
EXP BR  BR1 BR 0 0 N N N 166.902 176.202 55.129 -5.271 1.157  -0.346 BR16 EXP 20 
EXP H1  H1  H  0 1 N N N 172.227 175.875 58.213 -0.015 -2.043 -0.772 H1   EXP 21 
EXP H2  H2  H  0 1 N N N 170.927 176.548 59.254 -0.347 -0.428 -1.441 H2   EXP 22 
EXP H3  H3  H  0 1 N N N 168.656 175.437 57.307 -2.396 0.750  -0.886 H3   EXP 23 
EXP H4  H4  H  0 1 N N N 169.818 168.074 55.902 7.568  -1.104 -1.906 H4   EXP 24 
EXP H5  H5  H  0 1 N N N 170.077 168.315 54.141 6.717  -0.065 -3.074 H5   EXP 25 
EXP H6  H6  H  0 1 N N N 171.427 167.739 55.177 7.841  0.655  -1.896 H6   EXP 26 
EXP H7  H7  H  0 1 N N N 171.129 178.848 54.665 -3.957 -3.322 1.402  H7   EXP 27 
EXP H8  H8  H  0 1 N N N 168.828 178.169 53.986 -5.534 -1.489 0.941  H8   EXP 28 
EXP H9  H9  H  0 1 N N N 172.181 177.830 56.673 -1.600 -3.121 0.717  H9   EXP 29 
EXP H10 H10 H  0 1 N N N 171.471 170.464 53.590 6.623  1.651  0.140  H10  EXP 30 
EXP H11 H11 H  0 1 N N N 172.792 169.865 54.650 6.952  0.053  0.803  H11  EXP 31 
EXP H12 H12 H  0 1 N N N 169.634 174.657 58.691 -0.070 -0.191 1.360  H12  EXP 32 
# 
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 
EXP O11 C5  DOUB N N 1  
EXP C7  C5  SING N N 2  
EXP C7  C9  SING N N 3  
EXP C19 C18 DOUB Y N 4  
EXP C19 C14 SING Y N 5  
EXP C5  N1  SING N N 6  
EXP BR  C14 SING N N 7  
EXP C17 C9  SING N N 8  
EXP C18 C20 SING Y N 9  
EXP C9  N8  DOUB N N 10 
EXP C14 C13 DOUB Y N 11 
EXP N1  N4  SING Y N 12 
EXP N1  C2  SING Y N 13 
EXP C20 C15 DOUB Y N 14 
EXP N8  C2  SING N N 15 
EXP C13 C15 SING Y N 16 
EXP N4  C6  DOUB Y N 17 
EXP C2  N3  DOUB Y N 18 
EXP C15 C12 SING N N 19 
EXP N3  C6  SING Y N 20 
EXP C6  N10 SING N N 21 
EXP C12 N10 SING N N 22 
EXP C12 H1  SING N N 23 
EXP C12 H2  SING N N 24 
EXP C13 H3  SING N N 25 
EXP C17 H4  SING N N 26 
EXP C17 H5  SING N N 27 
EXP C17 H6  SING N N 28 
EXP C18 H7  SING N N 29 
EXP C19 H8  SING N N 30 
EXP C20 H9  SING N N 31 
EXP C7  H10 SING N N 32 
EXP C7  H11 SING N N 33 
EXP N10 H12 SING N N 34 
# 
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 
EXP SMILES           ACDLabs              12.01 "c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br"                                                                       
EXP InChI            InChI                1.03  "InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)" 
EXP InChIKey         InChI                1.03  NONMKRIVUVFGSW-UHFFFAOYSA-N                                                                                   
EXP SMILES_CANONICAL CACTVS               3.385 "CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1"                                                                         
EXP SMILES           CACTVS               3.385 "CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1"                                                                         
EXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br"                                                                         
EXP SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br"                                                                         
# 
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 
EXP "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one"  
EXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3-bromophenyl)methylamino]-5-methyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 
EXP "Create component" 2018-02-08 RCSB 
EXP "Initial release"  2018-03-14 RCSB 
# 
