data_NG7 # _chem_comp.id NG7 _chem_comp.name ;3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H31 F3 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HG-7-85-01 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 608.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NG7 _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 4AGW _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 NG7 C C C 0 1 N N N 1.785 0.543 -0.477 -6.123 -1.150 1.932 C NG7 1 NG7 F1 F1 F 0 1 N N N 1.473 -0.719 -0.129 -5.975 -2.498 2.274 F1 NG7 2 NG7 N N N 0 1 N N N -5.282 1.906 -0.951 -9.111 1.856 -1.901 N NG7 3 NG7 O O O 0 1 N N N 4.007 4.576 0.768 -0.177 -0.366 0.279 O NG7 4 NG7 S S S 0 1 Y N N 10.629 10.475 -0.460 6.561 1.028 0.094 S NG7 5 NG7 C01 C01 C 0 1 Y N N 10.406 6.763 0.692 6.782 -2.687 -1.144 C01 NG7 6 NG7 F3 F3 F 0 1 N N N 3.132 0.540 -0.499 -7.256 -0.995 1.126 F3 NG7 7 NG7 N01 N01 N 0 1 Y N N 8.645 8.942 0.856 4.722 -1.066 -0.323 N01 NG7 8 NG7 O01 O01 O 0 1 N N N 12.159 12.001 -2.374 8.102 3.044 0.530 O01 NG7 9 NG7 C02 C02 C 0 1 Y N N 10.843 7.987 0.156 7.038 -1.354 -0.748 C02 NG7 10 NG7 F2 F2 F 0 1 N N N 1.490 0.644 -1.795 -6.270 -0.387 3.095 F2 NG7 11 NG7 N02 N02 N 0 1 Y N N 12.113 8.272 -0.486 8.211 -0.696 -0.701 N02 NG7 12 NG7 C03 C03 C 0 1 Y N N 9.875 9.027 0.295 5.953 -0.569 -0.338 C03 NG7 13 NG7 N03 N03 N 0 1 N N N 13.273 10.243 -1.505 9.318 1.337 -0.199 N03 NG7 14 NG7 C04 C04 C 0 1 Y N N 8.231 7.726 1.392 4.468 -2.311 -0.692 C04 NG7 15 NG7 N04 N04 N 0 1 N N N 2.164 4.908 2.081 -1.660 -2.005 0.058 N04 NG7 16 NG7 C05 C05 C 0 1 Y N N 9.131 6.643 1.289 5.500 -3.153 -1.112 C05 NG7 17 NG7 N05 N05 N 0 1 N N N -2.632 0.914 -0.409 -7.078 1.240 -0.006 N05 NG7 18 NG7 C06 C06 C 0 1 Y N N 12.208 9.535 -0.878 8.199 0.529 -0.302 C06 NG7 19 NG7 C07 C07 C 0 1 N N N 13.226 11.411 -2.356 9.194 2.609 0.232 C07 NG7 20 NG7 C08 C08 C 0 1 N N N 14.483 12.156 -2.845 10.412 3.489 0.344 C08 NG7 21 NG7 C09 C09 C 0 1 N N N 14.917 12.214 -4.314 10.206 4.921 0.841 C09 NG7 22 NG7 C10 C10 C 0 1 N N N 14.255 13.414 -3.722 10.872 3.883 1.748 C10 NG7 23 NG7 C11 C11 C 0 1 Y N N 6.805 7.559 2.028 3.075 -2.818 -0.657 C11 NG7 24 NG7 C12 C12 C 0 1 Y N N 6.385 8.399 3.064 2.812 -4.158 -0.942 C12 NG7 25 NG7 C13 C13 C 0 1 Y N N 5.105 8.247 3.617 1.515 -4.632 -0.911 C13 NG7 26 NG7 C14 C14 C 0 1 Y N N 4.174 7.288 3.196 0.471 -3.785 -0.596 C14 NG7 27 NG7 C15 C15 C 0 1 Y N N 4.508 6.416 2.169 0.721 -2.442 -0.308 C15 NG7 28 NG7 C16 C16 C 0 1 Y N N 5.819 6.600 1.625 2.029 -1.959 -0.333 C16 NG7 29 NG7 C17 C17 C 0 1 N N N 3.511 5.277 1.641 -0.397 -1.535 0.028 C17 NG7 30 NG7 C18 C18 C 0 1 Y N N 1.330 3.804 1.579 -2.727 -1.128 0.272 C18 NG7 31 NG7 C19 C19 C 0 1 Y N N -0.050 3.691 1.743 -2.666 0.174 -0.209 C19 NG7 32 NG7 C20 C20 C 0 1 Y N N -0.813 2.626 1.239 -3.722 1.038 0.004 C20 NG7 33 NG7 C21 C21 C 0 1 Y N N -0.312 1.549 0.519 -4.839 0.609 0.697 C21 NG7 34 NG7 C22 C22 C 0 1 Y N N 1.088 1.638 0.353 -4.903 -0.686 1.178 C22 NG7 35 NG7 C23 C23 C 0 1 Y N N 1.866 2.707 0.849 -3.853 -1.557 0.962 C23 NG7 36 NG7 C24 C24 C 0 1 N N N -1.239 0.445 -0.042 -5.989 1.554 0.929 C24 NG7 37 NG7 C25 C25 C 0 1 N N N -3.817 0.213 0.173 -8.337 1.867 0.421 C25 NG7 38 NG7 C26 C26 C 0 1 N N N -5.206 0.912 0.139 -9.460 1.451 -0.532 C26 NG7 39 NG7 C27 C27 C 0 1 N N N -4.248 2.947 -0.793 -7.853 1.229 -2.328 C27 NG7 40 NG7 C28 C28 C 0 1 N N N -2.827 2.340 -0.780 -6.730 1.645 -1.375 C28 NG7 41 NG7 C29 C29 C 0 1 N N N -6.652 2.492 -1.174 -9.036 3.319 -2.014 C29 NG7 42 NG7 C30 C30 C 0 1 N N N -7.717 1.772 -0.351 -10.428 3.919 -1.804 C30 NG7 43 NG7 H01 H01 H 0 1 N N N 11.055 5.901 0.647 7.590 -3.327 -1.467 H01 NG7 44 NG7 HN03 HN03 H 0 0 N N N 14.188 9.879 -1.331 10.192 0.989 -0.438 HN03 NG7 45 NG7 HN04 HN04 H 0 0 N N N 1.765 5.470 2.805 -1.828 -2.952 -0.071 HN04 NG7 46 NG7 H05 H05 H 0 1 N N N 8.832 5.683 1.683 5.284 -4.168 -1.411 H05 NG7 47 NG7 H08 H08 H 0 1 N N N 15.296 12.241 -2.108 11.182 3.324 -0.410 H08 NG7 48 NG7 H09 H09 H 0 1 N N N 15.987 12.250 -4.566 10.840 5.698 0.415 H09 NG7 49 NG7 H09A H09A H 0 0 N N N 14.384 11.612 -5.064 9.189 5.226 1.087 H09A NG7 50 NG7 H10 H10 H 0 1 N N N 13.236 13.688 -4.034 10.293 3.507 2.592 H10 NG7 51 NG7 H10A H10A H 0 0 N N N 14.840 14.327 -3.535 11.944 3.979 1.919 H10A NG7 52 NG7 H12 H12 H 0 1 N N N 7.047 9.166 3.439 3.624 -4.826 -1.190 H12 NG7 53 NG7 H13 H13 H 0 1 N N N 4.819 8.912 4.419 1.317 -5.670 -1.133 H13 NG7 54 NG7 H14 H14 H 0 1 N N N 3.204 7.228 3.667 -0.541 -4.162 -0.574 H14 NG7 55 NG7 H16 H16 H 0 1 N N N 6.098 5.940 0.817 2.229 -0.922 -0.107 H16 NG7 56 NG7 H19 H19 H 0 1 N N N -0.562 4.469 2.290 -1.793 0.510 -0.750 H19 NG7 57 NG7 H20 H20 H 0 1 N N N -1.876 2.646 1.426 -3.675 2.050 -0.369 H20 NG7 58 NG7 H23 H23 H 0 1 N N N 2.930 2.691 0.663 -3.906 -2.570 1.334 H23 NG7 59 NG7 H24 H24 H 0 1 N N N -1.332 -0.343 0.719 -5.655 2.579 0.766 H24 NG7 60 NG7 H24A H24A H 0 0 N N N -0.769 0.029 -0.945 -6.347 1.447 1.953 H24A NG7 61 NG7 H25 H25 H 0 1 N N N -3.924 -0.740 -0.367 -8.580 1.542 1.433 H25 NG7 62 NG7 H25A H25A H 0 0 N N N -3.584 0.012 1.229 -8.227 2.951 0.404 H25A NG7 63 NG7 H26 H26 H 0 1 N N N -5.374 1.421 1.100 -10.388 1.938 -0.234 H26 NG7 64 NG7 H26A H26A H 0 0 N N N -5.986 0.152 -0.015 -9.587 0.370 -0.494 H26A NG7 65 NG7 H27 H27 H 0 1 N N N -4.325 3.657 -1.630 -7.962 0.145 -2.311 H27 NG7 66 NG7 H27A H27A H 0 0 N N N -4.418 3.478 0.155 -7.610 1.554 -3.340 H27A NG7 67 NG7 H28 H28 H 0 1 N N N -2.233 2.937 -0.072 -6.602 2.727 -1.413 H28 NG7 68 NG7 H28A H28A H 0 0 N N N -2.420 2.463 -1.794 -5.801 1.158 -1.673 H28A NG7 69 NG7 H29 H29 H 0 1 N N N -6.637 3.553 -0.886 -8.355 3.707 -1.258 H29 NG7 70 NG7 H29A H29A H 0 0 N N N -6.907 2.405 -2.240 -8.671 3.588 -3.006 H29A NG7 71 NG7 H30 H30 H 0 1 N N N -8.699 2.229 -0.542 -10.372 5.004 -1.888 H30 NG7 72 NG7 H30A H30A H 0 0 N N N -7.745 0.710 -0.636 -11.109 3.530 -2.561 H30A NG7 73 NG7 H30B H30B H 0 0 N N N -7.474 1.858 0.718 -10.793 3.650 -0.813 H30B NG7 74 # # 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 NG7 F2 C SING N N 1 NG7 F3 C SING N N 2 NG7 C F1 SING N N 3 NG7 C C22 SING N N 4 NG7 C29 N SING N N 5 NG7 N C27 SING N N 6 NG7 N C26 SING N N 7 NG7 O C17 DOUB N N 8 NG7 C06 S SING Y N 9 NG7 S C03 SING Y N 10 NG7 C02 C01 SING Y N 11 NG7 C01 C05 DOUB Y N 12 NG7 C01 H01 SING N N 13 NG7 C03 N01 SING Y N 14 NG7 N01 C04 DOUB Y N 15 NG7 O01 C07 DOUB N N 16 NG7 N02 C02 SING Y N 17 NG7 C02 C03 DOUB Y N 18 NG7 C06 N02 DOUB Y N 19 NG7 C07 N03 SING N N 20 NG7 N03 C06 SING N N 21 NG7 N03 HN03 SING N N 22 NG7 C05 C04 SING Y N 23 NG7 C04 C11 SING N N 24 NG7 C18 N04 SING N N 25 NG7 C17 N04 SING N N 26 NG7 N04 HN04 SING N N 27 NG7 C05 H05 SING N N 28 NG7 C28 N05 SING N N 29 NG7 N05 C24 SING N N 30 NG7 N05 C25 SING N N 31 NG7 C08 C07 SING N N 32 NG7 C09 C08 SING N N 33 NG7 C10 C08 SING N N 34 NG7 C08 H08 SING N N 35 NG7 C09 C10 SING N N 36 NG7 C09 H09 SING N N 37 NG7 C09 H09A SING N N 38 NG7 C10 H10 SING N N 39 NG7 C10 H10A SING N N 40 NG7 C16 C11 DOUB Y N 41 NG7 C11 C12 SING Y N 42 NG7 C12 C13 DOUB Y N 43 NG7 C12 H12 SING N N 44 NG7 C14 C13 SING Y N 45 NG7 C13 H13 SING N N 46 NG7 C15 C14 DOUB Y N 47 NG7 C14 H14 SING N N 48 NG7 C16 C15 SING Y N 49 NG7 C17 C15 SING N N 50 NG7 C16 H16 SING N N 51 NG7 C23 C18 DOUB Y N 52 NG7 C18 C19 SING Y N 53 NG7 C20 C19 DOUB Y N 54 NG7 C19 H19 SING N N 55 NG7 C21 C20 SING Y N 56 NG7 C20 H20 SING N N 57 NG7 C24 C21 SING N N 58 NG7 C22 C21 DOUB Y N 59 NG7 C22 C23 SING Y N 60 NG7 C23 H23 SING N N 61 NG7 C24 H24 SING N N 62 NG7 C24 H24A SING N N 63 NG7 C26 C25 SING N N 64 NG7 C25 H25 SING N N 65 NG7 C25 H25A SING N N 66 NG7 C26 H26 SING N N 67 NG7 C26 H26A SING N N 68 NG7 C27 C28 SING N N 69 NG7 C27 H27 SING N N 70 NG7 C27 H27A SING N N 71 NG7 C28 H28 SING N N 72 NG7 C28 H28A SING N N 73 NG7 C29 C30 SING N N 74 NG7 C29 H29 SING N N 75 NG7 C29 H29A SING N N 76 NG7 C30 H30 SING N N 77 NG7 C30 H30A SING N N 78 NG7 C30 H30B SING N N 79 # # 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 NG7 InChI InChI 1.03 "InChI=1S/C31H31F3N6O2S/c1-2-39-12-14-40(15-13-39)18-22-8-9-23(17-24(22)31(32,33)34)35-28(42)21-5-3-4-20(16-21)25-10-11-26-29(36-25)43-30(37-26)38-27(41)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H,35,42)(H,37,38,41)" NG7 InChIKey InChI 1.03 VTWWRKFUHCSCEW-UHFFFAOYSA-N NG7 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1CN2CCN(CC)CC2)NC(=O)c6cc(c3nc4sc(nc4cc3)NC(=O)C5CC5)ccc6" NG7 SMILES_CANONICAL CACTVS 3.370 "CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F" NG7 SMILES CACTVS 3.370 "CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F" NG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6" NG7 SMILES "OpenEye OEToolkits" 1.7.6 "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6" # # 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 NG7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide" NG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NG7 "Create component" 2012-02-02 EBI NG7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NG7 _pdbx_chem_comp_synonyms.name HG-7-85-01 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##