data_CP9 # _chem_comp.id CP9 _chem_comp.name "3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CP-94,707" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-29 _chem_comp.pdbx_modified_date 2021-03-13 _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 372.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CP9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TV6 _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 CP9 S1 S1 S 0 1 Y N N 146.445 -23.010 76.492 -0.963 -1.541 -4.600 S1 CP9 1 CP9 C2 C2 C 0 1 Y N N 145.290 -24.208 77.079 -1.850 -0.624 -3.350 C2 CP9 2 CP9 N3 N3 N 0 1 Y N N 144.018 -23.910 76.588 -1.010 0.395 -3.087 N3 CP9 3 CP9 C4 C4 C 0 1 Y N N 143.948 -22.763 75.777 0.197 0.507 -3.755 C4 CP9 4 CP9 C5 C5 C 0 1 Y N N 145.199 -22.143 75.608 0.473 -0.501 -4.690 C5 CP9 5 CP9 C6 C6 C 0 1 Y N N 145.334 -20.972 74.822 1.632 -0.530 -5.428 C6 CP9 6 CP9 C7 C7 C 0 1 Y N N 144.186 -20.447 74.195 2.580 0.462 -5.252 C7 CP9 7 CP9 C8 C8 C 0 1 Y N N 142.928 -21.079 74.360 2.338 1.469 -4.333 C8 CP9 8 CP9 C9 C9 C 0 1 Y N N 142.789 -22.235 75.140 1.179 1.498 -3.595 C9 CP9 9 CP9 C10 C10 C 0 1 N N N 142.856 -24.756 76.941 -1.382 1.401 -2.089 C10 CP9 10 CP9 C11 C11 C 0 1 Y N N 142.526 -25.939 76.054 -0.884 0.971 -0.733 C11 CP9 11 CP9 C12 C12 C 0 1 Y N N 142.955 -27.235 76.312 0.376 1.350 -0.309 C12 CP9 12 CP9 C13 C13 C 0 1 Y N N 142.608 -28.311 75.463 0.835 0.958 0.932 C13 CP9 13 CP9 C14 C14 C 0 1 Y N N 141.802 -28.097 74.304 0.030 0.181 1.755 C14 CP9 14 CP9 C15 C15 C 0 1 Y N N 141.368 -26.773 74.046 -1.232 -0.202 1.324 C15 CP9 15 CP9 C16 C16 C 0 1 Y N N 141.727 -25.720 74.912 -1.687 0.197 0.083 C16 CP9 16 CP9 N17 N17 N 0 1 Y N N 141.412 -29.237 73.377 0.493 -0.218 3.016 N17 CP9 17 CP9 C18 C18 C 0 1 Y N N 140.624 -29.231 72.161 1.599 -0.976 3.268 C18 CP9 18 CP9 N19 N19 N 0 1 Y N N 140.501 -30.424 71.623 1.737 -1.152 4.550 N19 CP9 19 CP9 C20 C20 C 0 1 Y N N 141.194 -31.290 72.443 0.729 -0.526 5.208 C20 CP9 20 CP9 C21 C21 C 0 1 Y N N 141.784 -30.612 73.552 -0.084 0.077 4.229 C21 CP9 21 CP9 C22 C22 C 0 1 Y N N 142.543 -31.329 74.523 -1.202 0.792 4.642 C22 CP9 22 CP9 C23 C23 C 0 1 Y N N 142.668 -32.712 74.296 -1.473 0.882 5.991 C23 CP9 23 CP9 N24 N24 N 0 1 Y N N 142.120 -33.382 73.242 -0.691 0.304 6.887 N24 CP9 24 CP9 C25 C25 C 0 1 Y N N 141.396 -32.677 72.331 0.379 -0.383 6.550 C25 CP9 25 CP9 C26 C26 C 0 1 N N N 139.998 -28.033 71.529 2.529 -1.523 2.216 C26 CP9 26 CP9 O27 O27 O 0 1 N N N 145.590 -25.150 77.804 -2.938 -0.862 -2.860 O27 CP9 27 CP9 H6 H6 H 0 1 N N N 146.313 -20.479 74.701 1.802 -1.324 -6.140 H6 CP9 28 CP9 H7 H7 H 0 1 N N N 144.272 -19.540 73.574 3.495 0.452 -5.825 H7 CP9 29 CP9 H8 H8 H 0 1 N N N 142.034 -20.660 73.869 3.075 2.246 -4.192 H8 CP9 30 CP9 H9 H9 H 0 1 N N N 141.801 -22.713 75.249 1.020 2.296 -2.885 H9 CP9 31 CP9 H101 1H10 H 0 0 N N N 141.952 -24.109 77.033 -2.467 1.502 -2.062 H101 CP9 32 CP9 H102 2H10 H 0 0 N N N 142.973 -25.112 77.991 -0.933 2.359 -2.354 H102 CP9 33 CP9 H12 H12 H 0 1 N N N 143.580 -27.412 77.204 1.001 1.954 -0.949 H12 CP9 34 CP9 H13 H13 H 0 1 N N N 142.969 -29.324 75.707 1.819 1.255 1.264 H13 CP9 35 CP9 H15 H15 H 0 1 N N N 140.744 -26.560 73.162 -1.860 -0.806 1.961 H15 CP9 36 CP9 H16 H16 H 0 1 N N N 141.374 -24.699 74.690 -2.671 -0.097 -0.251 H16 CP9 37 CP9 H22 H22 H 0 1 N N N 143.006 -30.843 75.398 -1.848 1.268 3.919 H22 CP9 38 CP9 H23 H23 H 0 1 N N N 143.247 -33.325 75.007 -2.340 1.435 6.322 H23 CP9 39 CP9 H25 H25 H 0 1 N N N 140.965 -33.240 71.486 0.989 -0.839 7.316 H25 CP9 40 CP9 H261 1H26 H 0 0 N N N 140.818 -27.292 71.377 2.186 -2.510 1.906 H261 CP9 41 CP9 H262 2H26 H 0 0 N N N 139.392 -28.028 70.593 2.538 -0.854 1.355 H262 CP9 42 CP9 H263 3H26 H 0 0 N N N 139.368 -27.555 72.315 3.536 -1.601 2.626 H263 CP9 43 # # 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 CP9 S1 C2 SING Y N 1 CP9 S1 C5 SING Y N 2 CP9 C2 N3 SING Y N 3 CP9 C2 O27 DOUB N N 4 CP9 N3 C4 SING Y N 5 CP9 N3 C10 SING N N 6 CP9 C4 C5 DOUB Y N 7 CP9 C4 C9 SING Y N 8 CP9 C5 C6 SING Y N 9 CP9 C6 C7 DOUB Y N 10 CP9 C6 H6 SING N N 11 CP9 C7 C8 SING Y N 12 CP9 C7 H7 SING N N 13 CP9 C8 C9 DOUB Y N 14 CP9 C8 H8 SING N N 15 CP9 C9 H9 SING N N 16 CP9 C10 C11 SING N N 17 CP9 C10 H101 SING N N 18 CP9 C10 H102 SING N N 19 CP9 C11 C12 DOUB Y N 20 CP9 C11 C16 SING Y N 21 CP9 C12 C13 SING Y N 22 CP9 C12 H12 SING N N 23 CP9 C13 C14 DOUB Y N 24 CP9 C13 H13 SING N N 25 CP9 C14 C15 SING Y N 26 CP9 C14 N17 SING Y N 27 CP9 C15 C16 DOUB Y N 28 CP9 C15 H15 SING N N 29 CP9 C16 H16 SING N N 30 CP9 N17 C18 SING Y N 31 CP9 N17 C21 SING Y N 32 CP9 C18 N19 DOUB Y N 33 CP9 C18 C26 SING N N 34 CP9 N19 C20 SING Y N 35 CP9 C20 C21 DOUB Y N 36 CP9 C20 C25 SING Y N 37 CP9 C21 C22 SING Y N 38 CP9 C22 C23 DOUB Y N 39 CP9 C22 H22 SING N N 40 CP9 C23 N24 SING Y N 41 CP9 C23 H23 SING N N 42 CP9 N24 C25 DOUB Y N 43 CP9 C25 H25 SING N N 44 CP9 C26 H261 SING N N 45 CP9 C26 H262 SING N N 46 CP9 C26 H263 SING N N 47 # # 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 CP9 SMILES ACDLabs 10.04 "O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5" CP9 SMILES_CANONICAL CACTVS 3.341 "Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3" CP9 SMILES CACTVS 3.341 "Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3" CP9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O" CP9 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O" CP9 InChI InChI 1.03 "InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3" CP9 InChIKey InChI 1.03 WUOLYUKMMRCXGH-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 CP9 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one" CP9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-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 CP9 "Create component" 2004-06-29 RCSB CP9 "Modify aromatic_flag" 2011-06-04 RCSB CP9 "Modify descriptor" 2011-06-04 RCSB CP9 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CP9 _pdbx_chem_comp_synonyms.name "CP-94,707" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##