data_0JV # _chem_comp.id 0JV _chem_comp.name "methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H43 N3 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-27 _chem_comp.pdbx_modified_date 2012-03-16 _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 633.753 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JV _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 4DFG _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 0JV O39 O39 O 0 1 N N N 21.739 28.737 14.662 -8.846 1.369 -2.380 O39 0JV 1 0JV C40 C40 C 0 1 N N N 23.127 28.695 14.951 -10.164 1.134 -1.881 C40 0JV 2 0JV C2 C2 C 0 1 Y N N 21.129 27.588 15.017 -7.829 1.332 -1.479 C2 0JV 3 0JV C3 C3 C 0 1 Y N N 19.756 27.588 14.829 -8.094 1.068 -0.143 C3 0JV 4 0JV C4 C4 C 0 1 Y N N 18.984 26.489 15.143 -7.059 1.030 0.771 C4 0JV 5 0JV C5 C5 C 0 1 Y N N 19.577 25.348 15.658 -5.759 1.255 0.354 C5 0JV 6 0JV C6 C6 C 0 1 Y N N 20.939 25.378 15.833 -5.493 1.518 -0.976 C6 0JV 7 0JV C7 C7 C 0 1 Y N N 21.755 26.453 15.534 -6.524 1.551 -1.895 C7 0JV 8 0JV S8 S8 S 0 1 N N N 18.585 23.956 16.053 -4.441 1.207 1.523 S8 0JV 9 0JV O9 O9 O 0 1 N N N 17.487 23.893 15.068 -3.446 2.101 1.042 O9 0JV 10 0JV O10 O10 O 0 1 N N N 19.412 22.742 16.223 -5.038 1.325 2.807 O10 0JV 11 0JV N11 N11 N 0 1 N N N 17.886 24.242 17.522 -3.780 -0.310 1.452 N11 0JV 12 0JV C12 C12 C 0 1 N N N 18.814 24.556 18.589 -4.204 -1.339 2.405 C12 0JV 13 0JV C13 C13 C 0 1 N N N 18.506 23.799 19.887 -4.932 -2.457 1.658 C13 0JV 14 0JV C14 C14 C 0 1 N N N 18.634 22.274 19.726 -5.297 -3.573 2.639 C14 0JV 15 0JV C15 C15 C 0 1 N N N 19.496 24.277 20.967 -6.207 -1.900 1.021 C15 0JV 16 0JV C16 C16 C 0 1 N N N 16.616 24.950 17.544 -2.770 -0.623 0.438 C16 0JV 17 0JV C17 C17 C 0 1 N N R 15.473 24.046 18.027 -1.373 -0.438 1.034 C17 0JV 18 0JV O18 O18 O 0 1 N N N 14.282 24.756 18.377 -1.171 -1.395 2.076 O18 0JV 19 0JV C19 C19 C 0 1 N N S 15.081 22.917 17.077 -0.322 -0.644 -0.058 C19 0JV 20 0JV N20 N20 N 0 1 N N N 14.230 21.955 17.762 1.008 -0.351 0.483 N20 0JV 21 0JV C21 C21 C 0 1 N N N 14.471 20.668 18.008 2.002 0.031 -0.343 C21 0JV 22 0JV O22 O22 O 0 1 N N N 15.570 20.149 17.755 1.796 0.131 -1.536 O22 0JV 23 0JV O23 O23 O 0 1 N N N 13.419 20.009 18.584 3.224 0.300 0.155 O23 0JV 24 0JV C24 C24 C 0 1 N N R 13.736 18.614 18.867 4.247 0.705 -0.793 C24 0JV 25 0JV C25 C25 C 0 1 N N N 12.644 18.182 19.860 4.273 2.240 -0.936 C25 0JV 26 0JV C26 C26 C 0 1 N N R 11.407 17.842 19.039 5.748 2.647 -1.088 C26 0JV 27 0JV O27 O27 O 0 1 N N N 10.700 19.005 18.632 6.138 3.416 0.069 O27 0JV 28 0JV C28 C28 C 0 1 N N N 10.577 19.064 17.213 7.559 3.208 0.217 C28 0JV 29 0JV C29 C29 C 0 1 N N S 10.930 17.664 16.733 7.772 1.710 -0.092 C29 0JV 30 0JV C30 C30 C 0 1 N N R 11.965 17.237 17.778 6.574 1.333 -1.016 C30 0JV 31 0JV C31 C31 C 0 1 N N N 13.381 17.773 17.637 5.655 0.350 -0.255 C31 0JV 32 0JV N41 N41 N 0 1 N N N 11.470 17.539 15.392 7.750 0.924 1.144 N41 0JV 33 0JV C42 C42 C 0 1 N N N 10.765 17.805 14.276 8.396 -0.257 1.203 C42 0JV 34 0JV O43 O43 O 0 1 N N N 9.639 18.335 14.255 8.998 -0.670 0.231 O43 0JV 35 0JV O44 O44 O 0 1 N N N 11.270 17.562 13.032 8.376 -0.980 2.339 O44 0JV 36 0JV C45 C45 C 0 1 N N N 10.247 17.835 12.045 9.094 -2.242 2.330 C45 0JV 37 0JV C32 C32 C 0 1 N N N 14.422 23.434 15.792 -0.367 -2.094 -0.543 C32 0JV 38 0JV C33 C33 C 0 1 Y N N 12.829 21.717 14.871 1.896 -2.627 -1.471 C33 0JV 39 0JV C34 C34 C 0 1 Y N N 12.492 20.626 14.080 2.765 -2.790 -2.534 C34 0JV 40 0JV C35 C35 C 0 1 Y N N 13.477 20.039 13.301 2.319 -2.592 -3.827 C35 0JV 41 0JV C36 C36 C 0 1 Y N N 14.767 20.526 13.308 1.005 -2.231 -4.058 C36 0JV 42 0JV C37 C37 C 0 1 Y N N 15.107 21.628 14.108 0.136 -2.068 -2.995 C37 0JV 43 0JV C38 C38 C 0 1 Y N N 14.126 22.222 14.891 0.582 -2.266 -1.702 C38 0JV 44 0JV H1 H1 H 0 1 N N N 23.594 29.645 14.650 -10.210 0.143 -1.428 H1 0JV 45 0JV H2 H2 H 0 1 N N N 23.272 28.541 16.030 -10.409 1.887 -1.132 H2 0JV 46 0JV H3 H3 H 0 1 N N N 23.592 27.866 14.397 -10.879 1.192 -2.701 H3 0JV 47 0JV H4 H4 H 0 1 N N N 19.279 28.470 14.427 -9.109 0.893 0.183 H4 0JV 48 0JV H5 H5 H 0 1 N N N 17.916 26.518 14.987 -7.264 0.825 1.811 H5 0JV 49 0JV H6 H6 H 0 1 N N N 21.409 24.493 16.236 -4.477 1.694 -1.299 H6 0JV 50 0JV H7 H7 H 0 1 N N N 22.823 26.416 15.692 -6.315 1.753 -2.935 H7 0JV 51 0JV H8 H8 H 0 1 N N N 19.830 24.291 18.260 -3.329 -1.749 2.911 H8 0JV 52 0JV H9 H9 H 0 1 N N N 18.764 25.636 18.792 -4.875 -0.897 3.142 H9 0JV 53 0JV H10 H10 H 0 1 N N N 17.482 24.040 20.209 -4.282 -2.857 0.879 H10 0JV 54 0JV H11 H11 H 0 1 N N N 18.403 21.783 20.683 -5.947 -3.174 3.418 H11 0JV 55 0JV H12 H12 H 0 1 N N N 17.929 21.926 18.956 -5.816 -4.370 2.106 H12 0JV 56 0JV H13 H13 H 0 1 N N N 19.661 22.022 19.423 -4.389 -3.970 3.092 H13 0JV 57 0JV H14 H14 H 0 1 N N N 19.295 23.747 21.910 -6.792 -1.378 1.778 H14 0JV 58 0JV H15 H15 H 0 1 N N N 20.525 24.066 20.640 -5.941 -1.205 0.224 H15 0JV 59 0JV H16 H16 H 0 1 N N N 19.375 25.359 21.122 -6.795 -2.719 0.609 H16 0JV 60 0JV H17 H17 H 0 1 N N N 16.700 25.812 18.222 -2.892 -1.655 0.110 H17 0JV 61 0JV H18 H18 H 0 1 N N N 16.387 25.303 16.528 -2.893 0.045 -0.415 H18 0JV 62 0JV H19 H19 H 0 1 N N N 15.840 23.559 18.942 -1.282 0.568 1.441 H19 0JV 63 0JV H20 H20 H 0 1 N N N 14.499 25.466 18.970 -1.237 -2.314 1.785 H20 0JV 64 0JV H21 H21 H 0 1 N N N 16.008 22.403 16.782 -0.530 0.025 -0.893 H21 0JV 65 0JV H22 H22 H 0 1 N N N 13.352 22.305 18.090 1.172 -0.431 1.436 H22 0JV 66 0JV H23 H23 H 0 1 N N N 14.757 18.440 19.238 4.076 0.234 -1.761 H23 0JV 67 0JV H24 H24 H 0 1 N N N 12.976 17.300 20.427 3.710 2.542 -1.819 H24 0JV 68 0JV H25 H25 H 0 1 N N N 12.421 19.003 20.557 3.847 2.704 -0.047 H25 0JV 69 0JV H26 H26 H 0 1 N N N 10.766 17.125 19.573 5.926 3.190 -2.016 H26 0JV 70 0JV H27 H27 H 0 1 N N N 11.274 19.804 16.794 8.108 3.824 -0.495 H27 0JV 71 0JV H28 H28 H 0 1 N N N 9.548 19.325 16.924 7.872 3.436 1.236 H28 0JV 72 0JV H29 H29 H 0 1 N N N 10.043 17.022 16.836 8.711 1.560 -0.624 H29 0JV 73 0JV H30 H30 H 0 1 N N N 11.984 16.140 17.859 6.894 0.954 -1.987 H30 0JV 74 0JV H31 H31 H 0 1 N N N 14.084 16.932 17.553 5.699 0.533 0.818 H31 0JV 75 0JV H32 H32 H 0 1 N N N 13.448 18.398 16.734 5.922 -0.682 -0.483 H32 0JV 76 0JV H33 H33 H 0 1 N N N 12.418 17.239 15.291 7.269 1.253 1.920 H33 0JV 77 0JV H34 H34 H 0 1 N N N 10.647 17.641 11.039 8.676 -2.892 1.561 H34 0JV 78 0JV H35 H35 H 0 1 N N N 9.379 17.184 12.226 10.147 -2.059 2.118 H35 0JV 79 0JV H36 H36 H 0 1 N N N 9.937 18.888 12.120 8.997 -2.722 3.304 H36 0JV 80 0JV H37 H37 H 0 1 N N N 15.103 24.126 15.275 -0.072 -2.758 0.269 H37 0JV 81 0JV H38 H38 H 0 1 N N N 13.485 23.956 16.036 -1.379 -2.339 -0.864 H38 0JV 82 0JV H39 H39 H 0 1 N N N 12.070 22.182 15.482 2.243 -2.786 -0.461 H39 0JV 83 0JV H40 H40 H 0 1 N N N 11.482 20.243 14.072 3.792 -3.072 -2.354 H40 0JV 84 0JV H41 H41 H 0 1 N N N 13.231 19.190 12.681 2.998 -2.719 -4.658 H41 0JV 85 0JV H42 H42 H 0 1 N N N 15.521 20.056 12.694 0.657 -2.075 -5.069 H42 0JV 86 0JV H43 H43 H 0 1 N N N 16.118 22.009 14.115 -0.891 -1.786 -3.175 H43 0JV 87 # 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 0JV C45 O44 SING N N 1 0JV O44 C42 SING N N 2 0JV C35 C36 DOUB Y N 3 0JV C35 C34 SING Y N 4 0JV C36 C37 SING Y N 5 0JV C34 C33 DOUB Y N 6 0JV C37 C38 DOUB Y N 7 0JV O43 C42 DOUB N N 8 0JV C42 N41 SING N N 9 0JV O39 C40 SING N N 10 0JV O39 C2 SING N N 11 0JV C3 C2 DOUB Y N 12 0JV C3 C4 SING Y N 13 0JV C33 C38 SING Y N 14 0JV C38 C32 SING N N 15 0JV C2 C7 SING Y N 16 0JV O9 S8 DOUB N N 17 0JV C4 C5 DOUB Y N 18 0JV N41 C29 SING N N 19 0JV C7 C6 DOUB Y N 20 0JV C5 C6 SING Y N 21 0JV C5 S8 SING N N 22 0JV C32 C19 SING N N 23 0JV S8 O10 DOUB N N 24 0JV S8 N11 SING N N 25 0JV C29 C28 SING N N 26 0JV C29 C30 SING N N 27 0JV C19 N20 SING N N 28 0JV C19 C17 SING N N 29 0JV C28 O27 SING N N 30 0JV N11 C16 SING N N 31 0JV N11 C12 SING N N 32 0JV C16 C17 SING N N 33 0JV C31 C30 SING N N 34 0JV C31 C24 SING N N 35 0JV O22 C21 DOUB N N 36 0JV N20 C21 SING N N 37 0JV C30 C26 SING N N 38 0JV C21 O23 SING N N 39 0JV C17 O18 SING N N 40 0JV O23 C24 SING N N 41 0JV C12 C13 SING N N 42 0JV O27 C26 SING N N 43 0JV C24 C25 SING N N 44 0JV C26 C25 SING N N 45 0JV C14 C13 SING N N 46 0JV C13 C15 SING N N 47 0JV C40 H1 SING N N 48 0JV C40 H2 SING N N 49 0JV C40 H3 SING N N 50 0JV C3 H4 SING N N 51 0JV C4 H5 SING N N 52 0JV C6 H6 SING N N 53 0JV C7 H7 SING N N 54 0JV C12 H8 SING N N 55 0JV C12 H9 SING N N 56 0JV C13 H10 SING N N 57 0JV C14 H11 SING N N 58 0JV C14 H12 SING N N 59 0JV C14 H13 SING N N 60 0JV C15 H14 SING N N 61 0JV C15 H15 SING N N 62 0JV C15 H16 SING N N 63 0JV C16 H17 SING N N 64 0JV C16 H18 SING N N 65 0JV C17 H19 SING N N 66 0JV O18 H20 SING N N 67 0JV C19 H21 SING N N 68 0JV N20 H22 SING N N 69 0JV C24 H23 SING N N 70 0JV C25 H24 SING N N 71 0JV C25 H25 SING N N 72 0JV C26 H26 SING N N 73 0JV C28 H27 SING N N 74 0JV C28 H28 SING N N 75 0JV C29 H29 SING N N 76 0JV C30 H30 SING N N 77 0JV C31 H31 SING N N 78 0JV C31 H32 SING N N 79 0JV N41 H33 SING N N 80 0JV C45 H34 SING N N 81 0JV C45 H35 SING N N 82 0JV C45 H36 SING N N 83 0JV C32 H37 SING N N 84 0JV C32 H38 SING N N 85 0JV C33 H39 SING N N 86 0JV C34 H40 SING N N 87 0JV C35 H41 SING N N 88 0JV C36 H42 SING N N 89 0JV C37 H43 SING N N 90 # 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 0JV SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2NC(=O)OC)C3)Cc4ccccc4" 0JV InChI InChI 1.03 "InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1" 0JV InChIKey InChI 1.03 XXQYXAWGNBWMGJ-YZGPKJBYSA-N 0JV SMILES_CANONICAL CACTVS 3.370 "COC(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4" 0JV SMILES CACTVS 3.370 "COC(=O)N[CH]1CO[CH]2C[CH](C[CH]12)OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4" 0JV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@H]3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC" 0JV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OCC3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC" # 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 0JV "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,3aR,5R,6aR)-3-[(methoxycarbonyl)amino]hexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate (non-preferred name)" 0JV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-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 0JV "Create component" 2012-01-27 RCSB #