data_J6B # _chem_comp.id J6B _chem_comp.name "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 F N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 560.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6B _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 6QM0 _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 J6B C1 C1 C 0 1 N N R 18.288 20.297 -13.312 7.830 -1.597 -0.914 C1 J6B 1 J6B C2 C2 C 0 1 N N R 19.620 19.716 -12.886 6.317 -1.948 -0.954 C2 J6B 2 J6B C3 C3 C 0 1 N N R 20.563 20.360 -13.914 6.158 -3.040 0.125 C3 J6B 3 J6B O5 O1 O 0 1 N N N 18.570 21.313 -14.299 8.266 -1.998 0.401 O5 J6B 4 J6B N6 N1 N 0 1 N N N 19.825 20.195 -11.481 5.581 -0.747 -0.541 N6 J6B 5 J6B C7 C4 C 0 1 N N R 17.643 20.863 -12.059 7.830 -0.048 -0.975 C7 J6B 6 J6B C8 C5 C 0 1 N N N 18.819 21.195 -11.155 6.549 0.303 -0.179 C8 J6B 7 J6B C11 C6 C 0 1 N N S 20.978 20.443 -9.285 3.614 0.672 -0.055 C11 J6B 8 J6B C12 C7 C 0 1 N N N 20.740 19.725 -10.619 4.239 -0.625 -0.501 C12 J6B 9 J6B C14 C8 C 0 1 N N N 22.385 21.043 -9.266 4.057 0.986 1.376 C14 J6B 10 J6B C16 C9 C 0 1 N N N 19.627 19.037 -7.817 1.391 1.652 -0.241 C16 J6B 11 J6B C19 C10 C 0 1 N N N 24.224 22.085 -7.917 3.861 2.623 3.253 C19 J6B 12 J6B C21 C11 C 0 1 Y N N 19.535 17.714 -7.096 -0.079 1.530 -0.285 C21 J6B 13 J6B C22 C12 C 0 1 Y N N 20.561 17.270 -6.267 -0.872 2.672 -0.434 C22 J6B 14 J6B C24 C13 C 0 1 Y N N 19.338 15.217 -5.893 -2.843 1.298 -0.367 C24 J6B 15 J6B C27 C14 C 0 1 Y N N 19.177 13.844 -5.330 -4.317 1.173 -0.411 C27 J6B 16 J6B C30 C15 C 0 1 Y N N 18.076 11.924 -4.845 -6.234 0.013 -0.359 C30 J6B 17 J6B C33 C16 C 0 1 N N N 17.332 9.669 -4.395 -8.467 -0.726 -0.369 C33 J6B 18 J6B C34 C17 C 0 1 N N N 16.104 8.843 -4.099 -9.330 -1.990 -0.350 C34 J6B 19 J6B O13 O2 O 0 1 N N N 21.375 18.694 -10.850 3.535 -1.558 -0.823 O13 J6B 20 J6B C4 C18 C 0 1 N N N 19.939 21.640 -14.419 7.588 -3.243 0.672 C4 J6B 21 J6B O31 O3 O 0 1 N N N 20.772 19.594 -15.116 5.665 -4.249 -0.456 O31 J6B 22 J6B N39 N2 N 0 1 N N N 16.852 22.080 -12.276 9.023 0.503 -0.320 N39 J6B 23 J6B C17 C19 C 0 1 N N N 22.729 21.777 -7.967 3.525 2.361 1.784 C17 J6B 24 J6B C18 C20 C 0 1 N N N 21.902 23.063 -7.832 4.174 3.439 0.913 C18 J6B 25 J6B N15 N3 N 0 1 N N N 20.835 19.447 -8.243 2.155 0.551 -0.098 N15 J6B 26 J6B O20 O4 O 0 1 N N N 18.620 19.634 -8.171 1.913 2.746 -0.334 O20 J6B 27 J6B C26 C21 C 0 1 Y N N 18.425 16.911 -7.313 -0.679 0.272 -0.184 C26 J6B 28 J6B C25 C22 C 0 1 Y N N 18.327 15.658 -6.720 -2.050 0.158 -0.225 C25 J6B 29 J6B C23 C23 C 0 1 Y N N 20.458 16.026 -5.675 -2.244 2.557 -0.475 C23 J6B 30 J6B F39 F1 F 0 1 N N N 21.461 15.622 -4.897 -3.011 3.660 -0.618 F39 J6B 31 J6B N31 N4 N 0 1 Y N N 17.982 13.173 -5.373 -4.938 -0.002 -0.308 N31 J6B 32 J6B S29 S1 S 0 1 Y N N 19.662 11.517 -4.343 -6.794 1.671 -0.556 S29 J6B 33 J6B C28 C24 C 0 1 Y N N 20.223 13.081 -4.810 -5.127 2.239 -0.552 C28 J6B 34 J6B N32 N5 N 0 1 N N N 17.041 11.043 -4.819 -7.050 -1.102 -0.274 N32 J6B 35 J6B C37 C25 C 0 1 N N N 15.765 11.454 -5.389 -6.789 -1.852 0.963 C37 J6B 36 J6B C36 C26 C 0 1 N N N 14.661 10.581 -4.844 -7.652 -3.116 0.981 C36 J6B 37 J6B N35 N6 N 0 1 N N N 14.980 9.153 -4.966 -9.069 -2.740 0.886 N35 J6B 38 J6B C38 C27 C 0 1 N N N 13.801 8.391 -4.468 -9.936 -3.923 0.977 C38 J6B 39 J6B H1 H1 H 0 1 N N N 17.652 19.505 -13.734 8.399 -2.056 -1.722 H1 J6B 40 J6B H2 H2 H 0 1 N N N 19.632 18.618 -12.957 6.007 -2.291 -1.941 H2 J6B 41 J6B H3 H3 H 0 1 N N N 21.524 20.586 -13.430 5.491 -2.700 0.917 H3 J6B 42 J6B H4 H4 H 0 1 N N N 17.024 20.088 -11.584 7.756 0.301 -2.005 H4 J6B 43 J6B H5 H5 H 0 1 N N N 19.196 22.207 -11.363 6.175 1.283 -0.475 H5 J6B 44 J6B H6 H6 H 0 1 N N N 18.528 21.123 -10.097 6.750 0.281 0.892 H6 J6B 45 J6B H7 H7 H 0 1 N N N 20.234 21.244 -9.162 3.932 1.476 -0.719 H7 J6B 46 J6B H8 H8 H 0 1 N N N 23.111 20.228 -9.406 3.664 0.228 2.053 H8 J6B 47 J6B H9 H9 H 0 1 N N N 22.469 21.756 -10.099 5.146 0.989 1.426 H9 J6B 48 J6B H10 H10 H 0 1 N N N 24.459 22.612 -6.980 4.942 2.597 3.389 H10 J6B 49 J6B H11 H11 H 0 1 N N N 24.794 21.145 -7.962 3.481 3.602 3.544 H11 J6B 50 J6B H12 H12 H 0 1 N N N 24.496 22.720 -8.773 3.398 1.855 3.874 H12 J6B 51 J6B H13 H13 H 0 1 N N N 21.427 17.890 -6.089 -0.408 3.644 -0.516 H13 J6B 52 J6B H14 H14 H 0 1 N N N 17.897 9.172 -5.197 -8.638 -0.183 -1.298 H14 J6B 53 J6B H15 H15 H 0 1 N N N 17.948 9.711 -3.484 -8.733 -0.092 0.477 H15 J6B 54 J6B H16 H16 H 0 1 N N N 15.802 9.027 -3.057 -10.384 -1.712 -0.392 H16 J6B 55 J6B H17 H17 H 0 1 N N N 16.359 7.780 -4.225 -9.084 -2.611 -1.212 H17 J6B 56 J6B H18 H18 H 0 1 N N N 20.219 21.846 -15.463 7.560 -3.435 1.745 H18 J6B 57 J6B H19 H19 H 0 1 N N N 20.209 22.501 -13.790 8.080 -4.065 0.151 H19 J6B 58 J6B H20 H20 H 0 1 N N N 21.167 18.759 -14.895 5.546 -4.970 0.177 H20 J6B 59 J6B H21 H21 H 0 1 N N N 16.464 22.386 -11.406 9.024 1.512 -0.359 H21 J6B 60 J6B H22 H22 H 0 1 N N N 17.440 22.798 -12.649 9.095 0.179 0.633 H22 J6B 61 J6B H24 H24 H 0 1 N N N 22.482 21.118 -7.122 2.443 2.387 1.648 H24 J6B 62 J6B H25 H25 H 0 1 N N N 22.166 23.572 -6.893 3.934 3.253 -0.134 H25 J6B 63 J6B H26 H26 H 0 1 N N N 22.116 23.727 -8.682 3.794 4.418 1.204 H26 J6B 64 J6B H27 H27 H 0 1 N N N 20.831 22.811 -7.824 5.255 3.413 1.048 H27 J6B 65 J6B H28 H28 H 0 1 N N N 21.656 19.054 -7.829 1.738 -0.322 -0.024 H28 J6B 66 J6B H29 H29 H 0 1 N N N 17.628 17.264 -7.950 -0.067 -0.611 -0.074 H29 J6B 67 J6B H30 H30 H 0 1 N N N 17.465 15.034 -6.906 -2.513 -0.815 -0.147 H30 J6B 68 J6B H31 H31 H 0 1 N N N 21.243 13.422 -4.713 -4.809 3.267 -0.645 H31 J6B 69 J6B H32 H32 H 0 1 N N N 15.804 11.354 -6.484 -5.736 -2.130 1.004 H32 J6B 70 J6B H33 H33 H 0 1 N N N 15.567 12.503 -5.124 -7.036 -1.231 1.824 H33 J6B 71 J6B H34 H34 H 0 1 N N N 14.509 10.822 -3.781 -7.387 -3.750 0.135 H34 J6B 72 J6B H35 H35 H 0 1 N N N 13.736 10.788 -5.402 -7.481 -3.659 1.911 H35 J6B 73 J6B H37 H37 H 0 1 N N N 14.002 7.312 -4.544 -9.770 -4.422 1.931 H37 J6B 74 J6B H38 H38 H 0 1 N N N 13.611 8.656 -3.417 -10.979 -3.616 0.904 H38 J6B 75 J6B H39 H39 H 0 1 N N N 12.919 8.643 -5.075 -9.701 -4.609 0.163 H39 J6B 76 # # 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 J6B O31 C3 SING N N 1 J6B C4 O5 SING N N 2 J6B C4 C3 SING N N 3 J6B O5 C1 SING N N 4 J6B C3 C2 SING N N 5 J6B C1 C2 SING N N 6 J6B C1 C7 SING N N 7 J6B C2 N6 SING N N 8 J6B N39 C7 SING N N 9 J6B C7 C8 SING N N 10 J6B N6 C8 SING N N 11 J6B N6 C12 SING N N 12 J6B O13 C12 DOUB N N 13 J6B C12 C11 SING N N 14 J6B C11 C14 SING N N 15 J6B C11 N15 SING N N 16 J6B C14 C17 SING N N 17 J6B N15 C16 SING N N 18 J6B O20 C16 DOUB N N 19 J6B C17 C19 SING N N 20 J6B C17 C18 SING N N 21 J6B C16 C21 SING N N 22 J6B C26 C21 DOUB Y N 23 J6B C26 C25 SING Y N 24 J6B C21 C22 SING Y N 25 J6B C25 C24 DOUB Y N 26 J6B C22 C23 DOUB Y N 27 J6B C24 C23 SING Y N 28 J6B C24 C27 SING N N 29 J6B C23 F39 SING N N 30 J6B C37 C36 SING N N 31 J6B C37 N32 SING N N 32 J6B N31 C27 SING Y N 33 J6B N31 C30 DOUB Y N 34 J6B C27 C28 DOUB Y N 35 J6B N35 C36 SING N N 36 J6B N35 C38 SING N N 37 J6B N35 C34 SING N N 38 J6B C30 N32 SING N N 39 J6B C30 S29 SING Y N 40 J6B N32 C33 SING N N 41 J6B C28 S29 SING Y N 42 J6B C33 C34 SING N N 43 J6B C1 H1 SING N N 44 J6B C2 H2 SING N N 45 J6B C3 H3 SING N N 46 J6B C7 H4 SING N N 47 J6B C8 H5 SING N N 48 J6B C8 H6 SING N N 49 J6B C11 H7 SING N N 50 J6B C14 H8 SING N N 51 J6B C14 H9 SING N N 52 J6B C19 H10 SING N N 53 J6B C19 H11 SING N N 54 J6B C19 H12 SING N N 55 J6B C22 H13 SING N N 56 J6B C33 H14 SING N N 57 J6B C33 H15 SING N N 58 J6B C34 H16 SING N N 59 J6B C34 H17 SING N N 60 J6B C4 H18 SING N N 61 J6B C4 H19 SING N N 62 J6B O31 H20 SING N N 63 J6B N39 H21 SING N N 64 J6B N39 H22 SING N N 65 J6B C17 H24 SING N N 66 J6B C18 H25 SING N N 67 J6B C18 H26 SING N N 68 J6B C18 H27 SING N N 69 J6B N15 H28 SING N N 70 J6B C26 H29 SING N N 71 J6B C25 H30 SING N N 72 J6B C28 H31 SING N N 73 J6B C37 H32 SING N N 74 J6B C37 H33 SING N N 75 J6B C36 H34 SING N N 76 J6B C36 H35 SING N N 77 J6B C38 H37 SING N N 78 J6B C38 H38 SING N N 79 J6B C38 H39 SING N N 80 # # 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 J6B InChI InChI 1.03 "InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1" J6B InChIKey InChI 1.03 ZHJAUJFKEWMTLB-WPMOPGCQSA-N J6B SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H](N)[C@H]5OC[C@H](O)[C@@H]45" J6B SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45" J6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n4)N5CCN(CC5)C" J6B SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n4)N5CCN(CC5)C" # _pdbx_chem_comp_identifier.comp_id J6B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]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 J6B "Create component" 2019-02-01 RCSB J6B "Initial release" 2020-02-19 RCSB ##