data_JDY # _chem_comp.id JDY _chem_comp.name "(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H41 F N4 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-04-19 _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 688.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDY _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 6MCR _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 JDY CAA C1 C 0 1 N N R -6.888 -17.626 21.259 8.535 1.231 0.393 CAA JDY 1 JDY CAC C2 C 0 1 N N N -6.294 -18.192 19.025 7.338 -0.056 1.872 CAC JDY 2 JDY CAD C3 C 0 1 N N S -6.177 -16.709 19.134 7.577 -0.941 0.580 CAD JDY 3 JDY CAE C4 C 0 1 N N R -6.090 -16.482 20.712 8.772 -0.216 -0.111 CAE JDY 4 JDY CAF C5 C 0 1 N N S -7.394 -15.871 18.614 6.393 -0.779 -0.390 CAF JDY 5 JDY CAG C6 C 0 1 N N R -8.043 -15.563 19.920 6.939 -0.031 -1.639 CAG JDY 6 JDY CAH C7 C 0 1 N N N -6.846 -15.243 20.846 8.466 -0.319 -1.614 CAH JDY 7 JDY CAJ C8 C 0 1 N N N -8.865 -16.756 20.418 6.825 1.463 -1.359 CAJ JDY 8 JDY CAL C9 C 0 1 N N N -8.439 -16.213 16.433 4.079 -0.248 -0.141 CAL JDY 9 JDY CAO C10 C 0 1 N N S -8.717 -17.305 14.146 1.682 0.168 -0.008 CAO JDY 10 JDY CAP C11 C 0 1 N N N -10.313 -17.304 12.134 -0.590 1.160 -0.318 CAP JDY 11 JDY CAS C12 C 0 1 Y N N -9.601 -15.421 9.469 -3.894 1.828 0.772 CAS JDY 12 JDY CAT C13 C 0 1 N N R -10.182 -17.627 13.641 0.818 1.409 0.225 CAT JDY 13 JDY CAW C14 C 0 1 N N N -7.670 -18.350 13.680 1.131 -0.999 0.815 CAW JDY 14 JDY CAX C15 C 0 1 Y N N -10.171 -14.390 8.821 -4.040 0.479 1.010 CAX JDY 15 JDY CAY C16 C 0 1 Y N N -10.548 -14.584 7.584 -5.252 -0.153 0.742 CAY JDY 16 JDY CAZ C17 C 0 1 Y N N -10.347 -15.749 6.920 -6.330 0.574 0.229 CAZ JDY 17 JDY CBA C18 C 0 1 Y N N -9.755 -16.744 7.504 -6.157 1.954 -0.007 CBA JDY 18 JDY CBB C19 C 0 1 Y N N -9.340 -16.600 8.814 -4.958 2.562 0.269 CBB JDY 19 JDY CBD C20 C 0 1 Y N N -11.398 -14.584 5.371 -7.350 -1.440 0.314 CBD JDY 20 JDY CBG C21 C 0 1 N N N -12.742 -13.173 3.809 -9.671 -1.905 -0.371 CBG JDY 21 JDY CBH C22 C 0 1 Y N N -6.431 -18.034 14.148 1.905 -2.251 0.493 CBH JDY 22 JDY CBI C23 C 0 1 Y N N -5.836 -18.845 15.090 3.035 -2.572 1.222 CBI JDY 23 JDY CBJ C24 C 0 1 Y N N -4.606 -18.546 15.649 3.747 -3.720 0.927 CBJ JDY 24 JDY CBK C25 C 0 1 Y N N -3.900 -17.454 15.208 3.329 -4.548 -0.098 CBK JDY 25 JDY CBL C26 C 0 1 Y N N -4.446 -16.656 14.224 2.197 -4.228 -0.828 CBL JDY 26 JDY CBM C27 C 0 1 Y N N -5.721 -16.930 13.692 1.482 -3.081 -0.528 CBM JDY 27 JDY CBN C28 C 0 1 N N N -13.994 -12.842 4.624 -10.906 -2.726 0.004 CBN JDY 28 JDY CBO C29 C 0 1 N N N -14.151 -13.484 3.303 -10.346 -2.793 -1.418 CBO JDY 29 JDY CBR C30 C 0 1 N N N -11.568 -15.366 11.813 -1.310 3.406 -1.253 CBR JDY 30 JDY CBS C31 C 0 1 N N N -12.295 -14.982 13.128 -1.863 2.832 -2.559 CBS JDY 31 JDY CBT C32 C 0 1 N N N -13.579 -14.411 12.599 -3.355 2.537 -2.395 CBT JDY 32 JDY CBU C33 C 0 1 N N N -11.583 -13.886 13.881 -1.665 3.848 -3.686 CBU JDY 33 JDY FBP F1 F 0 1 N N N -3.733 -15.702 13.873 1.788 -5.037 -1.830 FBP JDY 34 JDY NAN N1 N 0 1 N N N -8.630 -17.265 15.594 3.060 0.447 0.402 NAN JDY 35 JDY NAQ N2 N 0 1 N N N -10.286 -15.887 12.042 -1.382 2.387 -0.203 NAQ JDY 36 JDY NBE N3 N 0 1 Y N N -10.853 -15.737 5.712 -7.424 -0.186 0.022 NBE JDY 37 JDY NBF N4 N 0 1 N N N -11.919 -14.353 4.155 -8.379 -2.346 0.159 NBF JDY 38 JDY OAB O1 O 0 1 N N N -7.020 -18.622 20.160 8.320 1.001 1.824 OAB JDY 39 JDY OAI O2 O 0 1 N N N -8.237 -17.341 21.561 7.264 1.729 -0.038 OAI JDY 40 JDY OAK O3 O 0 1 N N N -8.313 -16.548 17.787 5.346 0.009 0.237 OAK JDY 41 JDY OAM O4 O 0 1 N N N -8.301 -15.109 16.102 3.855 -1.107 -0.970 OAM JDY 42 JDY OAU O5 O 0 1 N N N -7.867 -16.075 11.232 -2.631 4.016 1.167 OAU JDY 43 JDY OAV O6 O 0 1 N N N -8.922 -13.940 11.422 -1.765 1.904 2.187 OAV JDY 44 JDY OBQ O7 O 0 1 N N N -10.552 -18.941 13.759 0.747 1.684 1.625 OBQ JDY 45 JDY SAR S1 S 0 1 N N N -9.094 -15.243 11.047 -2.359 2.622 1.113 SAR JDY 46 JDY SBC S2 S 0 1 Y N N -11.296 -13.515 6.550 -5.752 -1.831 0.932 SBC JDY 47 JDY HAA H1 H 0 1 N N N -6.369 -18.074 22.119 9.361 1.908 0.173 HAA JDY 48 JDY HAD H2 H 0 1 N N N -6.831 -18.464 18.105 6.333 0.364 1.854 HAD JDY 49 JDY HAC H3 H 0 1 N N N -5.295 -18.652 19.016 7.474 -0.661 2.768 HAC JDY 50 JDY HAE H4 H 0 1 N N N -5.250 -16.353 18.661 7.794 -1.982 0.819 HAE JDY 51 JDY HAF H5 H 0 1 N N N -5.054 -16.437 21.078 9.747 -0.616 0.169 HAF JDY 52 JDY HAG H6 H 0 1 N N N -7.026 -14.948 18.141 6.006 -1.758 -0.671 HAG JDY 53 JDY HAH H7 H 0 1 N N N -8.688 -14.677 19.829 6.449 -0.332 -2.565 HAH JDY 54 JDY HAI H8 H 0 1 N N N -6.274 -14.374 20.489 9.015 0.435 -2.178 HAI JDY 55 JDY HAJ H9 H 0 1 N N N -7.167 -15.070 21.884 8.681 -1.319 -1.989 HAJ JDY 56 JDY HAK H10 H 0 1 N N N -9.874 -16.414 20.692 7.461 2.016 -2.050 HAK JDY 57 JDY HAL H11 H 0 1 N N N -8.937 -17.507 19.618 5.789 1.781 -1.478 HAL JDY 58 JDY HAO H12 H 0 1 N N N -8.429 -16.326 13.736 1.664 -0.094 -1.066 HAO JDY 59 JDY HAQ H13 H 0 1 N N N -11.262 -17.696 11.739 -0.529 0.863 -1.365 HAQ JDY 60 JDY HAP H14 H 0 1 N N N -9.473 -17.741 11.573 -1.066 0.365 0.257 HAP JDY 61 JDY HAT H15 H 0 1 N N N -10.877 -16.978 14.193 1.261 2.261 -0.290 HAT JDY 62 JDY HAX H16 H 0 1 N N N -7.957 -19.342 14.059 1.231 -0.773 1.877 HAX JDY 63 JDY HAW H17 H 0 1 N N N -7.646 -18.371 12.580 0.079 -1.149 0.573 HAW JDY 64 JDY HAY H18 H 0 1 N N N -10.313 -13.435 9.305 -3.213 -0.090 1.407 HAY JDY 65 JDY HBA H19 H 0 1 N N N -9.589 -17.671 6.975 -6.975 2.537 -0.403 HBA JDY 66 JDY HBB H20 H 0 1 N N N -8.818 -17.402 9.315 -4.839 3.619 0.084 HBB JDY 67 JDY HBG H21 H 0 1 N N N -12.230 -12.323 3.335 -9.795 -0.826 -0.470 HBG JDY 68 JDY HBI H22 H 0 1 N N N -6.347 -19.744 15.402 3.363 -1.925 2.022 HBI JDY 69 JDY HBJ H23 H 0 1 N N N -4.202 -19.171 16.431 4.629 -3.969 1.497 HBJ JDY 70 JDY HBK H24 H 0 1 N N N -2.931 -17.223 15.626 3.885 -5.445 -0.329 HBK JDY 71 JDY HBM H25 H 0 1 N N N -6.144 -16.286 12.935 0.597 -2.832 -1.094 HBM JDY 72 JDY HBO H26 H 0 1 N N N -14.296 -11.793 4.762 -10.758 -3.594 0.645 HBO JDY 73 JDY HBN H27 H 0 1 N N N -14.217 -13.411 5.539 -11.843 -2.187 0.151 HBN JDY 74 JDY HBQ H28 H 0 1 N N N -14.569 -12.910 2.463 -10.914 -2.299 -2.207 HBQ JDY 75 JDY HBP H29 H 0 1 N N N -14.491 -14.528 3.240 -9.829 -3.706 -1.713 HBP JDY 76 JDY HBR H30 H 0 1 N N N -11.477 -14.468 11.185 -0.272 3.705 -1.398 HBR JDY 77 JDY HBS H31 H 0 1 N N N -12.168 -16.123 11.286 -1.900 4.274 -0.959 HBS JDY 78 JDY HBT H32 H 0 1 N N N -12.468 -15.866 13.759 -1.335 1.911 -2.804 HBT JDY 79 JDY HBV H33 H 0 1 N N N -14.211 -14.088 13.439 -3.490 1.743 -1.661 HBV JDY 80 JDY HBW H34 H 0 1 N N N -13.358 -13.548 11.954 -3.868 3.437 -2.056 HBW JDY 81 JDY HBU H35 H 0 1 N N N -14.109 -15.179 12.015 -3.770 2.221 -3.352 HBU JDY 82 JDY HBY H36 H 0 1 N N N -12.138 -13.653 14.802 -0.602 4.059 -3.803 HBY JDY 83 JDY HBZ H37 H 0 1 N N N -10.567 -14.219 14.140 -2.059 3.440 -4.617 HBZ JDY 84 JDY HBX H38 H 0 1 N N N -11.524 -12.987 13.251 -2.193 4.770 -3.442 HBX JDY 85 JDY HAN H39 H 0 1 N N N -8.726 -18.152 16.046 3.239 1.133 1.064 HAN JDY 86 JDY HBF H40 H 0 1 N N N -12.489 -15.149 3.951 -8.246 -3.276 0.401 HBF JDY 87 JDY HB0 H41 H 0 1 N N N -10.494 -19.206 14.669 0.363 0.966 2.148 HB0 JDY 88 # # 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 JDY CBO CBG SING N N 1 JDY CBO CBN SING N N 2 JDY CBG NBF SING N N 3 JDY CBG CBN SING N N 4 JDY NBF CBD SING N N 5 JDY CBD NBE DOUB Y N 6 JDY CBD SBC SING Y N 7 JDY NBE CAZ SING Y N 8 JDY SBC CAY SING Y N 9 JDY CAZ CBA DOUB Y N 10 JDY CAZ CAY SING Y N 11 JDY CBA CBB SING Y N 12 JDY CAY CAX DOUB Y N 13 JDY CBB CAS DOUB Y N 14 JDY CAX CAS SING Y N 15 JDY CAS SAR SING N N 16 JDY SAR OAU DOUB N N 17 JDY SAR OAV DOUB N N 18 JDY SAR NAQ SING N N 19 JDY CBR NAQ SING N N 20 JDY CBR CBS SING N N 21 JDY NAQ CAP SING N N 22 JDY CAP CAT SING N N 23 JDY CBT CBS SING N N 24 JDY CBS CBU SING N N 25 JDY CAT OBQ SING N N 26 JDY CAT CAO SING N N 27 JDY CAW CAO SING N N 28 JDY CAW CBH SING N N 29 JDY CBM CBH DOUB Y N 30 JDY CBM CBL SING Y N 31 JDY FBP CBL SING N N 32 JDY CAO NAN SING N N 33 JDY CBH CBI SING Y N 34 JDY CBL CBK DOUB Y N 35 JDY CBI CBJ DOUB Y N 36 JDY CBK CBJ SING Y N 37 JDY NAN CAL SING N N 38 JDY OAM CAL DOUB N N 39 JDY CAL OAK SING N N 40 JDY OAK CAF SING N N 41 JDY CAF CAD SING N N 42 JDY CAF CAG SING N N 43 JDY CAC CAD SING N N 44 JDY CAC OAB SING N N 45 JDY CAD CAE SING N N 46 JDY CAG CAJ SING N N 47 JDY CAG CAH SING N N 48 JDY OAB CAA SING N N 49 JDY CAJ OAI SING N N 50 JDY CAE CAH SING N N 51 JDY CAE CAA SING N N 52 JDY CAA OAI SING N N 53 JDY CAA HAA SING N N 54 JDY CAC HAD SING N N 55 JDY CAC HAC SING N N 56 JDY CAD HAE SING N N 57 JDY CAE HAF SING N N 58 JDY CAF HAG SING N N 59 JDY CAG HAH SING N N 60 JDY CAH HAI SING N N 61 JDY CAH HAJ SING N N 62 JDY CAJ HAK SING N N 63 JDY CAJ HAL SING N N 64 JDY CAO HAO SING N N 65 JDY CAP HAQ SING N N 66 JDY CAP HAP SING N N 67 JDY CAT HAT SING N N 68 JDY CAW HAX SING N N 69 JDY CAW HAW SING N N 70 JDY CAX HAY SING N N 71 JDY CBA HBA SING N N 72 JDY CBB HBB SING N N 73 JDY CBG HBG SING N N 74 JDY CBI HBI SING N N 75 JDY CBJ HBJ SING N N 76 JDY CBK HBK SING N N 77 JDY CBM HBM SING N N 78 JDY CBN HBO SING N N 79 JDY CBN HBN SING N N 80 JDY CBO HBQ SING N N 81 JDY CBO HBP SING N N 82 JDY CBR HBR SING N N 83 JDY CBR HBS SING N N 84 JDY CBS HBT SING N N 85 JDY CBT HBV SING N N 86 JDY CBT HBW SING N N 87 JDY CBT HBU SING N N 88 JDY CBU HBY SING N N 89 JDY CBU HBZ SING N N 90 JDY CBU HBX SING N N 91 JDY NAN HAN SING N N 92 JDY NBF HBF SING N N 93 JDY OBQ HB0 SING N N 94 # # 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 JDY SMILES ACDLabs 12.01 "C21OCC3C(C(CO1)C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(s5)NC6CC6)(=O)=O)O)Cc7cccc(c7)F)=O" JDY InChI InChI 1.03 "InChI=1S/C33H41FN4O7S2/c1-18(2)14-38(47(41,42)23-8-9-26-29(13-23)46-32(36-26)35-22-6-7-22)15-28(39)27(11-19-4-3-5-21(34)10-19)37-33(40)45-30-20-12-24-25(30)17-44-31(24)43-16-20/h3-5,8-10,13,18,20,22,24-25,27-28,30-31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,25-,27+,28-,30+,31+/m1/s1" JDY InChIKey InChI 1.03 JQZKWUOMGKUWLH-LZEUUTFHSA-N JDY SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" JDY SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" JDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" JDY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(CC(C(Cc1cccc(c1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" # _pdbx_chem_comp_identifier.comp_id JDY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JDY "Create component" 2018-09-05 RCSB JDY "Initial release" 2019-04-24 RCSB ##