data_SCQ # _chem_comp.id SCQ _chem_comp.name "3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-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 SCQ _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 2R3K _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 SCQ C01 C01 C 0 1 Y N N -0.382 31.780 8.664 2.099 2.143 -0.026 C01 SCQ 1 SCQ C02 C02 C 0 1 Y N N 0.167 30.559 8.971 1.437 0.919 -0.015 C02 SCQ 2 SCQ N03 N03 N 0 1 Y N N 1.380 30.511 8.351 0.091 1.190 -0.007 N03 SCQ 3 SCQ N04 N04 N 0 1 Y N N 1.612 31.687 7.648 -0.056 2.583 -0.013 N04 SCQ 4 SCQ C05 C05 C 0 1 Y N N 0.538 32.447 7.847 1.135 3.139 -0.019 C05 SCQ 5 SCQ C06 C06 C 0 1 Y N N -0.324 29.472 9.770 1.890 -0.411 -0.012 C06 SCQ 6 SCQ C07 C07 C 0 1 Y N N 0.465 28.366 9.891 0.963 -1.439 0.000 C07 SCQ 7 SCQ C08 C08 C 0 1 Y N N 1.741 28.337 9.226 -0.414 -1.127 0.008 C08 SCQ 8 SCQ C09 C09 C 0 1 Y N N 2.199 29.413 8.456 -0.821 0.168 0.005 C09 SCQ 9 SCQ N10 N10 N 0 1 N N N 3.413 29.461 7.803 -2.175 0.460 0.013 N10 SCQ 10 SCQ C11 C11 C 0 1 Y N N 0.027 27.192 10.696 1.411 -2.852 0.004 C11 SCQ 11 SCQ C12 C12 C 0 1 N N N 4.453 28.503 8.163 -3.159 -0.626 0.026 C12 SCQ 12 SCQ C13 C13 C 0 1 Y N N 4.516 27.491 7.073 -4.549 -0.045 0.033 C13 SCQ 13 SCQ C14 C14 C 0 1 Y N N 4.715 27.844 5.734 -5.193 0.241 1.226 C14 SCQ 14 SCQ N15 N15 N 0 1 Y N N 4.744 26.945 4.750 -6.412 0.756 1.193 N15 SCQ 15 SCQ C16 C16 C 0 1 Y N N 4.565 25.671 5.121 -7.012 0.997 0.045 C16 SCQ 16 SCQ N17 N17 N 0 1 Y N N 4.335 25.206 6.362 -6.430 0.739 -1.109 N17 SCQ 17 SCQ C18 C18 C 0 1 Y N N 4.321 26.130 7.330 -5.212 0.223 -1.154 C18 SCQ 18 SCQ C19 C19 C 0 1 Y N N -0.102 27.275 12.094 2.116 -3.360 1.094 C19 SCQ 19 SCQ C20 C20 C 0 1 Y N N -0.526 26.162 12.835 2.530 -4.676 1.091 C20 SCQ 20 SCQ C21 C21 C 0 1 Y N N -0.822 24.962 12.187 2.247 -5.491 0.010 C21 SCQ 21 SCQ C22 C22 C 0 1 Y N N -0.696 24.876 10.798 1.548 -4.993 -1.074 C22 SCQ 22 SCQ C23 C23 C 0 1 Y N N -0.278 25.988 10.061 1.123 -3.680 -1.081 C23 SCQ 23 SCQ BR24 BR24 BR 0 0 N N N -2.021 32.397 9.223 3.972 2.400 -0.040 BR24 SCQ 24 SCQ H05 H05 H 0 1 N N N 0.397 33.436 7.437 1.331 4.201 -0.024 H05 SCQ 25 SCQ H06 H06 H 0 1 N N N -1.285 29.528 10.259 2.947 -0.629 -0.019 H06 SCQ 26 SCQ H08 H08 H 0 1 N N N 2.363 27.460 9.324 -1.146 -1.921 0.018 H08 SCQ 27 SCQ HN10 HN10 H 0 0 N N N 3.793 30.369 7.981 -2.473 1.383 0.010 HN10 SCQ 28 SCQ H121 1H12 H 0 0 N N N 4.208 28.017 9.119 -3.028 -1.245 -0.862 H121 SCQ 29 SCQ H122 2H12 H 0 0 N N N 5.423 29.008 8.282 -3.015 -1.236 0.918 H122 SCQ 30 SCQ H14 H14 H 0 1 N N N 4.851 28.887 5.488 -4.707 0.045 2.171 H14 SCQ 31 SCQ H16 H16 H 0 1 N N N 4.610 24.933 4.334 -8.007 1.417 0.050 H16 SCQ 32 SCQ H18 H18 H 0 1 N N N 4.153 25.813 8.349 -4.740 0.018 -2.104 H18 SCQ 33 SCQ H19 H19 H 0 1 N N N 0.127 28.201 12.600 2.339 -2.724 1.938 H19 SCQ 34 SCQ H20 H20 H 0 1 N N N -0.623 26.234 13.908 3.077 -5.070 1.935 H20 SCQ 35 SCQ H21 H21 H 0 1 N N N -1.147 24.104 12.756 2.574 -6.521 0.013 H21 SCQ 36 SCQ H22 H22 H 0 1 N N N -0.922 23.949 10.293 1.330 -5.634 -1.916 H22 SCQ 37 SCQ H23 H23 H 0 1 N N N -0.190 25.914 8.987 0.573 -3.293 -1.926 H23 SCQ 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 SCQ N15 C16 DOUB Y N 1 SCQ N15 C14 SING Y N 2 SCQ C16 N17 SING Y N 3 SCQ C14 C13 DOUB Y N 4 SCQ N17 C18 DOUB Y N 5 SCQ C13 C18 SING Y N 6 SCQ C13 C12 SING N N 7 SCQ N04 C05 DOUB Y N 8 SCQ N04 N03 SING Y N 9 SCQ N10 C12 SING N N 10 SCQ N10 C09 SING N N 11 SCQ C05 C01 SING Y N 12 SCQ N03 C09 SING Y N 13 SCQ N03 C02 SING Y N 14 SCQ C09 C08 DOUB Y N 15 SCQ C01 C02 DOUB Y N 16 SCQ C01 BR24 SING N N 17 SCQ C02 C06 SING Y N 18 SCQ C08 C07 SING Y N 19 SCQ C06 C07 DOUB Y N 20 SCQ C07 C11 SING Y N 21 SCQ C23 C11 DOUB Y N 22 SCQ C23 C22 SING Y N 23 SCQ C11 C19 SING Y N 24 SCQ C22 C21 DOUB Y N 25 SCQ C19 C20 DOUB Y N 26 SCQ C21 C20 SING Y N 27 SCQ C05 H05 SING N N 28 SCQ C06 H06 SING N N 29 SCQ C08 H08 SING N N 30 SCQ N10 HN10 SING N N 31 SCQ C12 H121 SING N N 32 SCQ C12 H122 SING N N 33 SCQ C14 H14 SING N N 34 SCQ C16 H16 SING N N 35 SCQ C18 H18 SING N N 36 SCQ C19 H19 SING N N 37 SCQ C20 H20 SING N N 38 SCQ C21 H21 SING N N 39 SCQ C22 H22 SING N N 40 SCQ 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 SCQ SMILES ACDLabs 10.04 "Brc1cnn2c1cc(cc2NCc3cncnc3)c4ccccc4" SCQ SMILES_CANONICAL CACTVS 3.341 "Brc1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4" SCQ SMILES CACTVS 3.341 "Brc1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4" SCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br" SCQ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br" SCQ InChI InChI 1.03 "InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2" SCQ InChIKey InChI 1.03 IBUPHWYGVDAASU-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 SCQ "SYSTEMATIC NAME" ACDLabs 10.04 "3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine" SCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[5,1-f]pyridin-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 SCQ "Create component" 2007-09-20 RCSB SCQ "Modify aromatic_flag" 2011-06-04 RCSB SCQ "Modify descriptor" 2011-06-04 RCSB #