data_P3V # _chem_comp.id P3V _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-25 _chem_comp.pdbx_modified_date 2020-06-19 _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 563.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3V _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 6PU8 _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 P3V N1 N1 N 0 1 N N N 8.335 -14.356 -14.828 -8.169 1.441 2.465 N1 P3V 1 P3V C2 C1 C 0 1 Y N N 8.933 -15.533 -15.200 -7.093 0.700 1.972 C2 P3V 2 P3V C3 C2 C 0 1 Y N N 10.280 -15.772 -14.876 -7.282 -0.183 0.916 C3 P3V 3 P3V C4 C3 C 0 1 Y N N 10.881 -16.968 -15.256 -6.215 -0.914 0.431 C4 P3V 4 P3V C5 C4 C 0 1 Y N N 10.150 -17.929 -15.958 -4.961 -0.767 0.993 C5 P3V 5 P3V C6 C5 C 0 1 Y N N 8.813 -17.705 -16.285 -4.769 0.111 2.044 C6 P3V 6 P3V C7 C6 C 0 1 Y N N 8.202 -16.511 -15.909 -5.830 0.849 2.531 C7 P3V 7 P3V S8 S1 S 0 1 N N N 10.956 -19.463 -16.443 -3.603 -1.702 0.371 S8 P3V 8 P3V O9 O1 O 0 1 N N N 12.068 -19.681 -15.503 -2.652 -1.779 1.424 O9 P3V 9 P3V O10 O2 O 0 1 N N N 9.944 -20.484 -16.636 -4.160 -2.848 -0.258 O10 P3V 10 P3V N11 N2 N 0 1 N N N 11.695 -19.165 -17.969 -2.900 -0.805 -0.830 N11 P3V 11 P3V C12 C7 C 0 1 N N N 10.779 -18.717 -19.014 -3.354 -0.951 -2.215 C12 P3V 12 P3V C13 C8 C 0 1 N N N 10.815 -19.495 -20.357 -3.966 0.367 -2.693 C13 P3V 13 P3V C14 C9 C 0 1 N N N 10.416 -20.960 -20.098 -4.306 0.262 -4.181 C14 P3V 14 P3V C15 C10 C 0 1 N N N 9.706 -18.834 -21.225 -5.241 0.656 -1.898 C15 P3V 15 P3V C16 C11 C 0 1 N N N 13.010 -18.525 -17.893 -1.823 0.135 -0.507 C16 P3V 16 P3V C17 C12 C 0 1 N N N 14.198 -19.397 -18.302 -0.472 -0.515 -0.812 C17 P3V 17 P3V O18 O3 O 0 1 N N N 15.303 -18.531 -18.577 -0.356 -0.737 -2.218 O18 P3V 18 P3V C19 C13 C 0 1 N N S 14.551 -20.480 -17.276 0.655 0.411 -0.347 C19 P3V 19 P3V N20 N3 N 0 1 N N N 15.371 -21.537 -17.828 1.944 -0.260 -0.528 N20 P3V 20 P3V C21 C14 C 0 1 N N N 14.928 -22.716 -18.319 3.001 0.094 0.231 C21 P3V 21 P3V O22 O4 O 0 1 N N N 13.796 -23.146 -18.236 2.883 0.969 1.065 O22 P3V 22 P3V O23 O5 O 0 1 N N N 15.974 -23.368 -18.937 4.186 -0.523 0.064 O23 P3V 23 P3V C24 C15 C 0 1 N N R 15.835 -24.796 -19.176 5.279 -0.091 0.916 C24 P3V 24 P3V C25 C16 C 0 1 N N N 16.441 -25.107 -20.553 5.391 -1.003 2.157 C25 P3V 25 P3V O26 O6 O 0 1 N N N 17.853 -25.037 -20.356 6.365 -2.004 1.793 O26 P3V 26 P3V C27 C17 C 0 1 N N R 18.168 -25.527 -19.050 7.396 -1.297 1.072 C27 P3V 27 P3V O28 O7 O 0 1 N N N 19.036 -24.652 -18.394 8.003 -2.205 0.130 O28 P3V 28 P3V C29 C18 C 0 1 N N N 18.307 -23.929 -17.391 7.013 -2.414 -0.899 C29 P3V 29 P3V C30 C19 C 0 1 N N N 17.192 -24.887 -16.925 6.389 -1.021 -1.134 C30 P3V 30 P3V C31 C20 C 0 1 N N S 16.809 -25.577 -18.258 6.631 -0.269 0.192 C31 P3V 31 P3V C32 C21 C 0 1 N N N 15.295 -19.916 -16.032 0.629 1.699 -1.172 C32 P3V 32 P3V C33 C22 C 0 1 Y N N 16.931 -21.575 -15.039 2.948 2.641 -1.130 C33 P3V 33 P3V C34 C23 C 0 1 Y N N 17.222 -22.671 -14.215 3.892 3.523 -0.637 C34 P3V 34 P3V C35 C24 C 0 1 Y N N 16.192 -23.290 -13.500 3.547 4.420 0.357 C35 P3V 35 P3V C36 C25 C 0 1 Y N N 14.885 -22.813 -13.609 2.258 4.435 0.857 C36 P3V 36 P3V C37 C26 C 0 1 Y N N 14.583 -21.712 -14.433 1.315 3.553 0.364 C37 P3V 37 P3V C38 C27 C 0 1 Y N N 15.627 -21.103 -15.144 1.658 2.660 -0.634 C38 P3V 38 P3V O39 O8 O 0 1 N N N 13.888 -20.083 -19.515 -0.377 -1.763 -0.123 O39 P3V 39 P3V H1 H1 H 0 1 N N N 8.995 -13.786 -14.339 -9.050 1.340 2.071 H1 P3V 40 P3V H2 H2 H 0 1 N N N 8.017 -13.872 -15.643 -8.037 2.055 3.204 H2 P3V 41 P3V H3 H3 H 0 1 N N N 10.847 -15.029 -14.334 -8.261 -0.299 0.476 H3 P3V 42 P3V H4 H4 H 0 1 N N N 11.915 -17.154 -15.007 -6.362 -1.601 -0.390 H4 P3V 43 P3V H5 H5 H 0 1 N N N 8.254 -18.453 -16.827 -3.788 0.223 2.481 H5 P3V 44 P3V H6 H6 H 0 1 N N N 7.167 -16.333 -16.160 -5.680 1.536 3.351 H6 P3V 45 P3V H7 H7 H 0 1 N N N 11.013 -17.665 -19.233 -2.507 -1.210 -2.850 H7 P3V 46 P3V H8 H8 H 0 1 N N N 9.757 -18.790 -18.614 -4.104 -1.741 -2.270 H8 P3V 47 P3V H9 H9 H 0 1 N N N 11.801 -19.421 -20.839 -3.251 1.176 -2.540 H9 P3V 48 P3V H10 H10 H 0 1 N N N 11.188 -21.448 -19.485 -5.020 -0.547 -4.334 H10 P3V 49 P3V H11 H11 H 0 1 N N N 9.453 -20.989 -19.567 -4.741 1.201 -4.522 H11 P3V 50 P3V H12 H12 H 0 1 N N N 10.322 -21.489 -21.058 -3.397 0.057 -4.747 H12 P3V 51 P3V H13 H13 H 0 1 N N N 9.971 -17.785 -21.423 -5.004 0.697 -0.835 H13 P3V 52 P3V H14 H14 H 0 1 N N N 9.616 -19.375 -22.178 -5.658 1.611 -2.215 H14 P3V 53 P3V H15 H15 H 0 1 N N N 8.747 -18.875 -20.688 -5.968 -0.136 -2.078 H15 P3V 54 P3V H16 H16 H 0 1 N N N 13.169 -18.203 -16.853 -1.936 1.037 -1.108 H16 P3V 55 P3V H17 H17 H 0 1 N N N 12.995 -17.644 -18.551 -1.872 0.394 0.550 H17 P3V 56 P3V H18 H18 H 0 1 N N N 15.538 -18.056 -17.788 -0.356 0.074 -2.746 H18 P3V 57 P3V H19 H19 H 0 1 N N N 13.607 -20.919 -16.920 0.516 0.652 0.707 H19 P3V 58 P3V H20 H20 H 0 1 N N N 16.358 -21.380 -17.848 2.038 -0.959 -1.194 H20 P3V 59 P3V H21 H21 H 0 1 N N N 14.801 -25.159 -19.084 5.141 0.948 1.215 H21 P3V 60 P3V H22 H22 H 0 1 N N N 16.116 -24.363 -21.296 5.738 -0.432 3.018 H22 P3V 61 P3V H23 H23 H 0 1 N N N 16.146 -26.113 -20.888 4.430 -1.470 2.372 H23 P3V 62 P3V H24 H24 H 0 1 N N N 18.587 -26.543 -19.103 8.126 -0.834 1.736 H24 P3V 63 P3V H25 H25 H 0 1 N N N 18.966 -23.667 -16.550 7.485 -2.777 -1.812 H25 P3V 64 P3V H26 H26 H 0 1 N N N 17.874 -23.012 -17.816 6.254 -3.117 -0.558 H26 P3V 65 P3V H27 H27 H 0 1 N N N 16.341 -24.337 -16.497 6.890 -0.512 -1.958 H27 P3V 66 P3V H28 H28 H 0 1 N N N 17.567 -25.613 -16.189 5.322 -1.110 -1.335 H28 P3V 67 P3V H29 H29 H 0 1 N N N 16.476 -26.613 -18.099 7.170 0.670 0.065 H29 P3V 68 P3V H30 H30 H 0 1 N N N 16.218 -19.405 -16.342 0.857 1.469 -2.213 H30 P3V 69 P3V H31 H31 H 0 1 N N N 14.648 -19.209 -15.492 -0.360 2.152 -1.108 H31 P3V 70 P3V H32 H32 H 0 1 N N N 17.723 -21.095 -15.595 3.218 1.941 -1.907 H32 P3V 71 P3V H33 H33 H 0 1 N N N 18.235 -23.035 -14.133 4.898 3.511 -1.028 H33 P3V 72 P3V H34 H34 H 0 1 N N N 16.408 -24.136 -12.864 4.284 5.108 0.742 H34 P3V 73 P3V H35 H35 H 0 1 N N N 14.094 -23.295 -13.054 1.989 5.135 1.634 H35 P3V 74 P3V H36 H36 H 0 1 N N N 13.571 -21.345 -14.516 0.308 3.565 0.755 H36 P3V 75 P3V H37 H37 H 0 1 N N N 13.155 -20.670 -19.369 -0.448 -1.688 0.839 H37 P3V 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 P3V C15 C13 SING N N 1 P3V C25 O26 SING N N 2 P3V C25 C24 SING N N 3 P3V C13 C14 SING N N 4 P3V C13 C12 SING N N 5 P3V O26 C27 SING N N 6 P3V O39 C17 SING N N 7 P3V C24 O23 SING N N 8 P3V C24 C31 SING N N 9 P3V C27 O28 SING N N 10 P3V C27 C31 SING N N 11 P3V C12 N11 SING N N 12 P3V O23 C21 SING N N 13 P3V O18 C17 SING N N 14 P3V O28 C29 SING N N 15 P3V C21 O22 DOUB N N 16 P3V C21 N20 SING N N 17 P3V C17 C16 SING N N 18 P3V C17 C19 SING N N 19 P3V C31 C30 SING N N 20 P3V N11 C16 SING N N 21 P3V N11 S8 SING N N 22 P3V N20 C19 SING N N 23 P3V C29 C30 SING N N 24 P3V C19 C32 SING N N 25 P3V O10 S8 DOUB N N 26 P3V S8 C5 SING N N 27 P3V S8 O9 DOUB N N 28 P3V C6 C5 DOUB Y N 29 P3V C6 C7 SING Y N 30 P3V C32 C38 SING N N 31 P3V C5 C4 SING Y N 32 P3V C7 C2 DOUB Y N 33 P3V C4 C3 DOUB Y N 34 P3V C2 C3 SING Y N 35 P3V C2 N1 SING N N 36 P3V C38 C33 DOUB Y N 37 P3V C38 C37 SING Y N 38 P3V C33 C34 SING Y N 39 P3V C37 C36 DOUB Y N 40 P3V C34 C35 DOUB Y N 41 P3V C36 C35 SING Y N 42 P3V N1 H1 SING N N 43 P3V N1 H2 SING N N 44 P3V C3 H3 SING N N 45 P3V C4 H4 SING N N 46 P3V C6 H5 SING N N 47 P3V C7 H6 SING N N 48 P3V C12 H7 SING N N 49 P3V C12 H8 SING N N 50 P3V C13 H9 SING N N 51 P3V C14 H10 SING N N 52 P3V C14 H11 SING N N 53 P3V C14 H12 SING N N 54 P3V C15 H13 SING N N 55 P3V C15 H14 SING N N 56 P3V C15 H15 SING N N 57 P3V C16 H16 SING N N 58 P3V C16 H17 SING N N 59 P3V O18 H18 SING N N 60 P3V C19 H19 SING N N 61 P3V N20 H20 SING N N 62 P3V C24 H21 SING N N 63 P3V C25 H22 SING N N 64 P3V C25 H23 SING N N 65 P3V C27 H24 SING N N 66 P3V C29 H25 SING N N 67 P3V C29 H26 SING N N 68 P3V C30 H27 SING N N 69 P3V C30 H28 SING N N 70 P3V C31 H29 SING N N 71 P3V C32 H30 SING N N 72 P3V C32 H31 SING N N 73 P3V C33 H32 SING N N 74 P3V C34 H33 SING N N 75 P3V C35 H34 SING N N 76 P3V C36 H35 SING N N 77 P3V C37 H36 SING N N 78 P3V O39 H37 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 P3V SMILES ACDLabs 12.01 "Nc1ccc(cc1)S(=O)(=O)N(CC(C(Cc2ccccc2)NC(=O)OC3C4C(OC3)OCC4)(O)O)CC(C)C" P3V InChI InChI 1.03 "InChI=1S/C27H37N3O8S/c1-18(2)15-30(39(34,35)21-10-8-20(28)9-11-21)17-27(32,33)24(14-19-6-4-3-5-7-19)29-26(31)38-23-16-37-25-22(23)12-13-36-25/h3-11,18,22-25,32-33H,12-17,28H2,1-2H3,(H,29,31)/t22-,23-,24-,25+/m0/s1" P3V InChIKey InChI 1.03 SEALSZHQUGCNGX-OJJQZRKESA-N P3V SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(CC(O)(O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4" P3V SMILES CACTVS 3.385 "CC(C)CN(CC(O)(O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4" P3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N" P3V SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)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 P3V "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate" P3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S})-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,3-bis(oxidanyl)-1-phenyl-butan-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 P3V "Create component" 2019-07-25 RCSB P3V "Initial release" 2020-06-24 RCSB ##