data_SC8 # _chem_comp.id SC8 _chem_comp.name "5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl2 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 370.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SC8 _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 2R3F _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 SC8 C01 C01 C 0 1 Y N N -0.543 31.288 8.050 0.458 3.793 0.002 C01 SC8 1 SC8 C02 C02 C 0 1 Y N N 0.022 30.020 8.379 0.384 2.405 0.002 C02 SC8 2 SC8 N03 N03 N 0 1 Y N N 1.275 29.983 7.651 -0.948 2.078 0.001 N03 SC8 3 SC8 N04 N04 N 0 1 Y N N 1.475 31.112 6.918 -1.679 3.272 0.001 N04 SC8 4 SC8 C05 C05 C 0 1 Y N N 0.414 31.919 7.188 -0.841 4.282 0.007 C05 SC8 5 SC8 N06 N06 N 0 1 Y N N -0.414 28.993 9.166 1.323 1.451 0.002 N06 SC8 6 SC8 C07 C07 C 0 1 Y N N 0.385 27.927 9.236 0.990 0.170 0.002 C07 SC8 7 SC8 C08 C08 C 0 1 Y N N 1.669 27.832 8.588 -0.364 -0.208 0.000 C08 SC8 8 SC8 C09 C09 C 0 1 Y N N 2.109 28.899 7.778 -1.327 0.760 0.001 C09 SC8 9 SC8 N10 N10 N 0 1 N N N 3.324 28.941 7.136 -2.664 0.418 0.000 N10 SC8 10 SC8 C11 C11 C 0 1 Y N N -0.033 26.845 10.161 2.047 -0.869 0.002 C11 SC8 11 SC8 C12 C12 C 0 1 N N N 4.345 27.996 7.541 -3.058 -0.993 0.000 C12 SC8 12 SC8 C13 C13 C 0 1 Y N N 4.469 26.860 6.588 -4.562 -1.095 -0.001 C13 SC8 13 SC8 C14 C14 C 0 1 Y N N 4.376 25.544 7.044 -5.269 -1.142 -1.192 C14 SC8 14 SC8 C15 C15 C 0 1 Y N N 4.481 24.502 6.100 -6.648 -1.236 -1.153 C15 SC8 15 SC8 N16 N16 N 0 1 Y N N 4.646 24.711 4.781 -7.288 -1.279 -0.002 N16 SC8 16 SC8 C17 C17 C 0 1 Y N N 4.757 25.995 4.360 -6.648 -1.236 1.151 C17 SC8 17 SC8 C18 C18 C 0 1 Y N N 4.654 27.098 5.227 -5.270 -1.148 1.190 C18 SC8 18 SC8 C19 C19 C 0 1 Y N N -0.280 27.201 11.494 1.701 -2.220 0.001 C19 SC8 19 SC8 C20 C20 C 0 1 Y N N -0.730 26.258 12.402 2.689 -3.183 0.001 C20 SC8 20 SC8 C21 C21 C 0 1 Y N N -0.908 24.943 12.001 4.022 -2.812 0.001 C21 SC8 21 SC8 C22 C22 C 0 1 Y N N -0.671 24.583 10.674 4.373 -1.473 0.002 C22 SC8 22 SC8 C23 C23 C 0 1 Y N N -0.237 25.521 9.747 3.392 -0.499 -0.003 C23 SC8 23 SC8 CL24 CL24 CL 0 0 N N N 0.040 25.055 8.162 3.833 1.180 -0.009 CL24 SC8 24 SC8 CL25 CL25 CL 0 0 N N N -0.948 22.979 10.206 6.048 -1.016 0.003 CL25 SC8 25 SC8 H01 H01 H 0 1 N N N -1.490 31.688 8.380 1.362 4.383 0.002 H01 SC8 26 SC8 H05 H05 H 0 1 N N N 0.305 32.920 6.798 -1.117 5.326 0.009 H05 SC8 27 SC8 H08 H08 H 0 1 N N N 2.286 26.955 8.721 -0.640 -1.252 -0.001 H08 SC8 28 SC8 HN10 HN10 H 0 0 N N N 3.700 29.854 7.293 -3.342 1.111 0.000 HN10 SC8 29 SC8 H121 1H12 H 0 0 N N N 4.079 27.596 8.531 -2.661 -1.482 -0.890 H121 SC8 30 SC8 H122 2H12 H 0 0 N N N 5.308 28.526 7.564 -2.661 -1.482 0.890 H122 SC8 31 SC8 H14 H14 H 0 1 N N N 4.228 25.330 8.092 -4.750 -1.107 -2.138 H14 SC8 32 SC8 H15 H15 H 0 1 N N N 4.426 23.483 6.454 -7.206 -1.273 -2.077 H15 SC8 33 SC8 H17 H17 H 0 1 N N N 4.933 26.180 3.310 -7.208 -1.273 2.074 H17 SC8 34 SC8 H18 H18 H 0 1 N N N 4.717 28.107 4.847 -4.751 -1.114 2.137 H18 SC8 35 SC8 H19 H19 H 0 1 N N N -0.118 28.219 11.815 0.661 -2.512 0.001 H19 SC8 36 SC8 H20 H20 H 0 1 N N N -0.942 26.546 13.421 2.421 -4.229 0.001 H20 SC8 37 SC8 H21 H21 H 0 1 N N N -1.230 24.199 12.714 4.792 -3.569 0.001 H21 SC8 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 SC8 C17 N16 DOUB Y N 1 SC8 C17 C18 SING Y N 2 SC8 N16 C15 SING Y N 3 SC8 C18 C13 DOUB Y N 4 SC8 C15 C14 DOUB Y N 5 SC8 C13 C14 SING Y N 6 SC8 C13 C12 SING N N 7 SC8 N04 C05 DOUB Y N 8 SC8 N04 N03 SING Y N 9 SC8 N10 C12 SING N N 10 SC8 N10 C09 SING N N 11 SC8 C05 C01 SING Y N 12 SC8 N03 C09 SING Y N 13 SC8 N03 C02 SING Y N 14 SC8 C09 C08 DOUB Y N 15 SC8 C01 C02 DOUB Y N 16 SC8 CL24 C23 SING N N 17 SC8 C02 N06 SING Y N 18 SC8 C08 C07 SING Y N 19 SC8 N06 C07 DOUB Y N 20 SC8 C07 C11 SING Y N 21 SC8 C23 C11 DOUB Y N 22 SC8 C23 C22 SING Y N 23 SC8 C11 C19 SING Y N 24 SC8 CL25 C22 SING N N 25 SC8 C22 C21 DOUB Y N 26 SC8 C19 C20 DOUB Y N 27 SC8 C21 C20 SING Y N 28 SC8 C01 H01 SING N N 29 SC8 C05 H05 SING N N 30 SC8 C08 H08 SING N N 31 SC8 N10 HN10 SING N N 32 SC8 C12 H121 SING N N 33 SC8 C12 H122 SING N N 34 SC8 C14 H14 SING N N 35 SC8 C15 H15 SING N N 36 SC8 C17 H17 SING N N 37 SC8 C18 H18 SING N N 38 SC8 C19 H19 SING N N 39 SC8 C20 H20 SING N N 40 SC8 C21 H21 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 SC8 SMILES ACDLabs 10.04 "Clc4cccc(c2nc1ccnn1c(c2)NCc3ccncc3)c4Cl" SC8 SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2" SC8 SMILES CACTVS 3.341 "Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2" SC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4" SC8 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4" SC8 InChI InChI 1.03 "InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2" SC8 InChIKey InChI 1.03 CVYWYUAQFJMLEO-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 SC8 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine" SC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2,3-dichlorophenyl)-N-(pyridin-4-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 SC8 "Create component" 2007-09-20 RCSB SC8 "Modify aromatic_flag" 2011-06-04 RCSB SC8 "Modify descriptor" 2011-06-04 RCSB #