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 #