data_SCW # _chem_comp.id SCW _chem_comp.name "3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-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 SCW _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 2R3L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SCW C01 C01 C 0 1 Y N N -0.238 32.484 8.990 2.089 2.131 -0.026 C01 SCW 1 SCW N02 N02 N 0 1 Y N N 0.329 31.283 9.231 1.422 0.937 -0.015 N02 SCW 2 SCW C03 C03 C 0 1 Y N N 1.483 31.231 8.510 0.083 1.226 -0.008 C03 SCW 3 SCW N04 N04 N 0 1 Y N N 1.686 32.376 7.796 -0.053 2.544 -0.014 N04 SCW 4 SCW C05 C05 C 0 1 Y N N 0.614 33.162 8.110 1.156 3.109 -0.019 C05 SCW 5 SCW C06 C06 C 0 1 Y N N -0.105 30.227 10.032 1.853 -0.360 -0.011 C06 SCW 6 SCW C07 C07 C 0 1 Y N N 0.645 29.081 10.110 0.961 -1.386 0.000 C07 SCW 7 SCW C08 C08 C 0 1 Y N N 1.858 28.992 9.370 -0.428 -1.119 0.008 C08 SCW 8 SCW C09 C09 C 0 1 Y N N 2.306 30.046 8.566 -0.864 0.173 0.005 C09 SCW 9 SCW N10 N10 N 0 1 N N N 3.478 30.076 7.863 -2.232 0.455 0.013 N10 SCW 10 SCW C11 C11 C 0 1 Y N N 0.228 27.980 11.017 1.445 -2.789 0.004 C11 SCW 11 SCW C12 C12 C 0 1 N N N 4.517 29.081 8.198 -3.206 -0.640 0.025 C12 SCW 12 SCW C13 C13 C 0 1 Y N N 4.563 28.033 7.128 -4.601 -0.071 0.032 C13 SCW 13 SCW C14 C14 C 0 1 Y N N 4.406 26.662 7.406 -5.267 0.191 -1.155 C14 SCW 14 SCW N15 N15 N 0 1 Y N N 4.441 25.723 6.439 -6.491 0.691 -1.110 N15 SCW 15 SCW C16 C16 C 0 1 Y N N 4.671 26.182 5.189 -7.077 0.939 0.044 C16 SCW 16 SCW N17 N17 N 0 1 Y N N 4.842 27.455 4.809 -6.475 0.703 1.192 N17 SCW 17 SCW C18 C18 C 0 1 Y N N 4.784 28.368 5.785 -5.252 0.198 1.226 C18 SCW 18 SCW C19 C19 C 0 1 Y N N -0.374 28.270 12.251 2.162 -3.278 1.095 C19 SCW 19 SCW C20 C20 C 0 1 Y N N -0.754 27.236 13.121 2.611 -4.583 1.093 C20 SCW 20 SCW C21 C21 C 0 1 Y N N -0.509 25.908 12.780 2.350 -5.406 0.012 C21 SCW 21 SCW C22 C22 C 0 1 Y N N 0.119 25.605 11.563 1.639 -4.925 -1.073 C22 SCW 22 SCW C23 C23 C 0 1 Y N N 0.485 26.634 10.688 1.180 -3.624 -1.079 C23 SCW 23 SCW BR24 BR24 BR 0 0 N N N -1.838 33.093 9.698 3.965 2.368 -0.040 BR24 SCW 24 SCW H05 H05 H 0 1 N N N 0.448 34.161 7.734 1.356 4.171 -0.025 H05 SCW 25 SCW H06 H06 H 0 1 N N N -1.027 30.311 10.588 2.912 -0.572 -0.017 H06 SCW 26 SCW H08 H08 H 0 1 N N N 2.447 28.089 9.431 -1.138 -1.933 0.016 H08 SCW 27 SCW HN10 HN10 H 0 0 N N N 3.883 30.977 8.018 -2.538 1.376 0.010 HN10 SCW 28 SCW H121 1H12 H 0 0 N N N 4.278 28.611 9.163 -3.070 -1.257 -0.862 H121 SCW 29 SCW H122 2H12 H 0 0 N N N 5.495 29.579 8.268 -3.057 -1.248 0.918 H122 SCW 30 SCW H14 H14 H 0 1 N N N 4.252 26.352 8.429 -4.792 -0.010 -2.104 H14 SCW 31 SCW H16 H16 H 0 1 N N N 4.723 25.438 4.408 -8.077 1.347 0.049 H16 SCW 32 SCW H18 H18 H 0 1 N N N 4.913 29.409 5.527 -4.765 0.007 2.170 H18 SCW 33 SCW H19 H19 H 0 1 N N N -0.546 29.298 12.534 2.367 -2.636 1.939 H19 SCW 34 SCW H20 H20 H 0 1 N N N -1.238 27.471 14.058 3.166 -4.963 1.938 H20 SCW 35 SCW H21 H21 H 0 1 N N N -0.802 25.114 13.451 2.703 -6.426 0.015 H21 SCW 36 SCW H22 H22 H 0 1 N N N 0.320 24.577 11.301 1.438 -5.572 -1.915 H22 SCW 37 SCW H23 H23 H 0 1 N N N 0.969 26.395 9.752 0.621 -3.251 -1.925 H23 SCW 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 SCW N17 C16 DOUB Y N 1 SCW N17 C18 SING Y N 2 SCW C16 N15 SING Y N 3 SCW C18 C13 DOUB Y N 4 SCW N15 C14 DOUB Y N 5 SCW C13 C14 SING Y N 6 SCW C13 C12 SING N N 7 SCW N04 C05 SING Y N 8 SCW N04 C03 DOUB Y N 9 SCW N10 C12 SING N N 10 SCW N10 C09 SING N N 11 SCW C05 C01 DOUB Y N 12 SCW C03 C09 SING Y N 13 SCW C03 N02 SING Y N 14 SCW C09 C08 DOUB Y N 15 SCW C01 N02 SING Y N 16 SCW C01 BR24 SING N N 17 SCW N02 C06 SING Y N 18 SCW C08 C07 SING Y N 19 SCW C06 C07 DOUB Y N 20 SCW C07 C11 SING Y N 21 SCW C23 C11 DOUB Y N 22 SCW C23 C22 SING Y N 23 SCW C11 C19 SING Y N 24 SCW C22 C21 DOUB Y N 25 SCW C19 C20 DOUB Y N 26 SCW C21 C20 SING Y N 27 SCW C05 H05 SING N N 28 SCW C06 H06 SING N N 29 SCW C08 H08 SING N N 30 SCW N10 HN10 SING N N 31 SCW C12 H121 SING N N 32 SCW C12 H122 SING N N 33 SCW C14 H14 SING N N 34 SCW C16 H16 SING N N 35 SCW C18 H18 SING N N 36 SCW C19 H19 SING N N 37 SCW C20 H20 SING N N 38 SCW C21 H21 SING N N 39 SCW C22 H22 SING N N 40 SCW 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 SCW SMILES ACDLabs 10.04 "Brc1cnc2c(cc(cn12)c3ccccc3)NCc4cncnc4" SCW SMILES_CANONICAL CACTVS 3.341 "Brc1cnc2n1cc(cc2NCc3cncnc3)c4ccccc4" SCW SMILES CACTVS 3.341 "Brc1cnc2n1cc(cc2NCc3cncnc3)c4ccccc4" SCW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc(c3ncc(n3c2)Br)NCc4cncnc4" SCW SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc(c3ncc(n3c2)Br)NCc4cncnc4" SCW InChI InChI 1.03 "InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2" SCW InChIKey InChI 1.03 LZLKFNBMXXLTLX-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 SCW "SYSTEMATIC NAME" ACDLabs 10.04 "3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine" SCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-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 SCW "Create component" 2007-09-20 EBI SCW "Modify aromatic_flag" 2011-06-04 RCSB SCW "Modify descriptor" 2011-06-04 RCSB #