data_SCJ # _chem_comp.id SCJ _chem_comp.name "3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Br N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 380.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCJ _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 2R3J _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 SCJ C01 C01 C 0 1 Y N N -0.265 32.071 8.540 2.068 2.112 0.000 C01 SCJ 1 SCJ C02 C02 C 0 1 Y N N 0.289 30.853 8.853 1.390 0.899 0.002 C02 SCJ 2 SCJ N03 N03 N 0 1 Y N N 1.449 30.773 8.142 0.050 1.192 0.005 N03 SCJ 3 SCJ N04 N04 N 0 1 Y N N 1.655 31.917 7.386 -0.080 2.585 0.005 N04 SCJ 4 SCJ C05 C05 C 0 1 Y N N 0.619 32.702 7.657 1.118 3.124 0.008 C05 SCJ 5 SCJ N06 N06 N 0 1 Y N N -0.196 29.879 9.696 1.812 -0.372 0.000 N06 SCJ 6 SCJ C07 C07 C 0 1 Y N N 0.533 28.787 9.801 0.949 -1.375 0.002 C07 SCJ 7 SCJ C08 C08 C 0 1 Y N N 1.758 28.650 9.078 -0.434 -1.117 0.005 C08 SCJ 8 SCJ C09 C09 C 0 1 Y N N 2.242 29.658 8.247 -0.871 0.176 0.007 C09 SCJ 9 SCJ N10 N10 N 0 1 N N N 3.408 29.634 7.507 -2.222 0.457 0.011 N10 SCJ 10 SCJ C11 C11 C 0 1 Y N N 0.048 27.729 10.698 1.440 -2.773 -0.000 C11 SCJ 11 SCJ C12 C12 C 0 1 N N N 4.470 28.668 7.850 -3.198 -0.636 0.013 C12 SCJ 12 SCJ C13 C13 C 0 1 Y N N 4.613 27.679 6.720 -4.592 -0.064 0.017 C13 SCJ 13 SCJ C14 C14 C 0 1 Y N N 4.585 26.291 6.930 -5.243 0.202 -1.173 C14 SCJ 14 SCJ N15 N15 N 0 1 Y N N 4.705 25.375 5.961 -6.463 0.702 -1.178 N15 SCJ 15 SCJ C16 C16 C 0 1 Y N N 4.867 25.829 4.714 -7.108 0.968 -0.059 C16 SCJ 16 SCJ C17 C17 C 0 1 Y N N 4.928 27.182 4.392 -6.521 0.728 1.169 C17 SCJ 17 SCJ C18 C18 C 0 1 Y N N 4.786 28.119 5.411 -5.241 0.197 1.214 C18 SCJ 18 SCJ C19 C19 C 0 1 Y N N -0.494 28.058 11.946 2.810 -3.034 -0.004 C19 SCJ 19 SCJ C20 C20 C 0 1 Y N N -0.957 27.061 12.822 3.261 -4.338 -0.006 C20 SCJ 20 SCJ C21 C21 C 0 1 Y N N -0.864 25.721 12.464 2.358 -5.386 -0.004 C21 SCJ 21 SCJ C22 C22 C 0 1 Y N N -0.300 25.373 11.232 0.998 -5.133 0.000 C22 SCJ 22 SCJ C23 C23 C 0 1 Y N N 0.148 26.368 10.358 0.534 -3.833 0.007 C23 SCJ 23 SCJ BR24 BR24 BR 0 0 N N N -1.840 32.767 9.215 3.945 2.342 -0.003 BR24 SCJ 24 SCJ H05 H05 H 0 1 N N N 0.478 33.693 7.251 1.330 4.183 0.009 H05 SCJ 25 SCJ H08 H08 H 0 1 N N N 2.326 27.737 9.179 -1.141 -1.933 0.006 H08 SCJ 26 SCJ HN10 HN10 H 0 0 N N N 3.816 30.542 7.599 -2.526 1.379 0.012 HN10 SCJ 27 SCJ H121 1H12 H 0 0 N N N 4.203 28.137 8.775 -3.059 -1.248 -0.878 H121 SCJ 28 SCJ H122 2H12 H 0 0 N N N 5.421 29.199 8.004 -3.054 -1.249 0.902 H122 SCJ 29 SCJ H14 H14 H 0 1 N N N 4.458 25.938 7.943 -4.746 -0.003 -2.111 H14 SCJ 30 SCJ H16 H16 H 0 1 N N N 4.955 25.108 3.914 -8.106 1.377 -0.102 H16 SCJ 31 SCJ H17 H17 H 0 1 N N N 5.083 27.498 3.371 -7.054 0.948 2.082 H17 SCJ 32 SCJ H18 H18 H 0 1 N N N 4.810 29.176 5.189 -4.757 -0.001 2.159 H18 SCJ 33 SCJ H19 H19 H 0 1 N N N -0.557 29.095 12.241 3.516 -2.217 -0.006 H19 SCJ 34 SCJ H20 H20 H 0 1 N N N -1.386 27.336 13.774 4.322 -4.541 -0.009 H20 SCJ 35 SCJ H21 H21 H 0 1 N N N -1.225 24.954 13.133 2.716 -6.405 -0.005 H21 SCJ 36 SCJ H22 H22 H 0 1 N N N -0.210 24.333 10.955 0.297 -5.955 0.002 H22 SCJ 37 SCJ H23 H23 H 0 1 N N N 0.577 26.087 9.408 -0.528 -3.638 0.014 H23 SCJ 38 # 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 SCJ C17 C16 DOUB Y N 1 SCJ C17 C18 SING Y N 2 SCJ C16 N15 SING Y N 3 SCJ C18 C13 DOUB Y N 4 SCJ N15 C14 DOUB Y N 5 SCJ C13 C14 SING Y N 6 SCJ C13 C12 SING N N 7 SCJ N04 C05 DOUB Y N 8 SCJ N04 N03 SING Y N 9 SCJ N10 C12 SING N N 10 SCJ N10 C09 SING N N 11 SCJ C05 C01 SING Y N 12 SCJ N03 C09 SING Y N 13 SCJ N03 C02 SING Y N 14 SCJ C09 C08 DOUB Y N 15 SCJ C01 C02 DOUB Y N 16 SCJ C01 BR24 SING N N 17 SCJ C02 N06 SING Y N 18 SCJ C08 C07 SING Y N 19 SCJ N06 C07 DOUB Y N 20 SCJ C07 C11 SING Y N 21 SCJ C23 C11 DOUB Y N 22 SCJ C23 C22 SING Y N 23 SCJ C11 C19 SING Y N 24 SCJ C22 C21 DOUB Y N 25 SCJ C19 C20 DOUB Y N 26 SCJ C21 C20 SING Y N 27 SCJ C05 H05 SING N N 28 SCJ C08 H08 SING N N 29 SCJ N10 HN10 SING N N 30 SCJ C12 H121 SING N N 31 SCJ C12 H122 SING N N 32 SCJ C14 H14 SING N N 33 SCJ C16 H16 SING N N 34 SCJ C17 H17 SING N N 35 SCJ C18 H18 SING N N 36 SCJ C19 H19 SING N N 37 SCJ C20 H20 SING N N 38 SCJ C21 H21 SING N N 39 SCJ C22 H22 SING N N 40 SCJ C23 H23 SING N N 41 # 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 SCJ SMILES ACDLabs 10.04 "Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4" SCJ SMILES_CANONICAL CACTVS 3.341 "Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4" SCJ SMILES CACTVS 3.341 "Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4" SCJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4" SCJ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4" SCJ InChI InChI 1.03 "InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2" SCJ InChIKey InChI 1.03 SMIZFGZXFDGISG-UHFFFAOYSA-N # 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 SCJ "SYSTEMATIC NAME" ACDLabs 10.04 "3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine" SCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SCJ "Create component" 2007-09-20 RCSB SCJ "Modify aromatic_flag" 2011-06-04 RCSB SCJ "Modify descriptor" 2011-06-04 RCSB #