data_ORV # _chem_comp.id ORV _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 569.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ORV _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 6PJG _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 ORV C13 C1 C 0 1 Y N N 22.434 -3.713 14.715 -3.840 -0.522 2.709 C13 ORV 1 ORV C15 C2 C 0 1 Y N N 22.353 -6.151 13.675 -5.819 0.331 3.753 C15 ORV 2 ORV C17 C3 C 0 1 Y N N 23.042 -5.767 16.194 -5.981 -1.431 2.140 C17 ORV 3 ORV C22 C4 C 0 1 N N R 23.561 1.546 19.637 5.343 -1.000 0.365 C22 ORV 4 ORV C24 C5 C 0 1 Y N N 18.442 3.025 19.218 4.149 2.478 -1.522 C24 ORV 5 ORV C26 C6 C 0 1 Y N N 18.284 2.499 21.784 5.968 3.735 -0.603 C26 ORV 6 ORV C28 C7 C 0 1 Y N N 18.087 0.526 20.053 3.726 4.169 0.119 C28 ORV 7 ORV C02 C8 C 0 1 N N S 19.571 0.333 17.120 1.429 1.810 0.212 C02 ORV 8 ORV C03 C9 C 0 1 N N N 19.395 0.103 15.618 -0.086 1.598 0.223 C03 ORV 9 ORV C04 C10 C 0 1 N N N 18.273 1.059 17.465 1.785 2.891 -0.811 C04 ORV 10 ORV C05 C11 C 0 1 N N S 20.671 -0.347 14.956 -0.453 0.608 1.331 C05 ORV 11 ORV C06 C12 C 0 1 N N S 20.936 -1.829 15.224 -1.976 0.491 1.425 C06 ORV 12 ORV C08 C13 C 0 1 N N N 18.990 -3.497 15.412 -3.780 0.296 -0.201 C08 ORV 13 ORV C09 C14 C 0 1 N N S 17.903 -4.305 14.655 -4.328 -0.196 -1.516 C09 ORV 14 ORV C11 C15 C 0 1 N N N 22.224 -2.184 14.533 -2.344 -0.498 2.533 C11 ORV 15 ORV C14 C16 C 0 1 Y N N 22.176 -4.645 13.539 -4.446 0.348 3.596 C14 ORV 16 ORV C16 C17 C 0 1 Y N N 22.788 -6.709 15.019 -6.587 -0.557 3.023 C16 ORV 17 ORV C18 C18 C 0 1 Y N N 22.885 -4.262 16.062 -4.608 -1.410 1.979 C18 ORV 18 ORV C19 C19 C 0 1 N N N 21.744 0.668 18.236 3.364 0.329 0.242 C19 ORV 19 ORV C23 C20 C 0 1 Y N N 18.277 1.551 18.928 3.261 3.187 -0.736 C23 ORV 20 ORV C25 C21 C 0 1 Y N N 18.449 3.494 20.654 5.503 2.749 -1.454 C25 ORV 21 ORV C27 C22 C 0 1 Y N N 18.105 1.024 21.479 5.079 4.449 0.179 C27 ORV 22 ORV C30 C23 C 0 1 N N N 18.545 -6.269 13.200 -6.565 -0.453 -2.447 C30 ORV 23 ORV C31 C24 C 0 1 N N N 16.631 -4.397 15.490 -3.495 0.380 -2.663 C31 ORV 24 ORV C34 C25 C 0 1 N N N 19.095 -8.150 11.965 -8.698 -0.846 -3.444 C34 ORV 25 ORV C35 C26 C 0 1 N N N 25.038 2.010 19.049 5.374 -1.793 1.690 C35 ORV 26 ORV C37 C27 C 0 1 N N R 23.963 3.766 20.164 6.487 -3.155 0.200 C37 ORV 27 ORV C38 C28 C 0 1 N N S 23.266 2.396 20.582 6.131 -1.884 -0.620 C38 ORV 28 ORV C40 C29 C 0 1 N N N 21.632 3.904 19.984 5.761 -3.851 -1.928 C40 ORV 29 ORV C41 C30 C 0 1 N N N 21.815 2.790 20.707 5.158 -2.444 -1.688 C41 ORV 30 ORV N01 N1 N 0 1 N N N 20.718 1.136 17.361 2.095 0.557 -0.152 N01 ORV 31 ORV N07 N2 N 0 1 N N N 19.851 -2.649 14.614 -2.509 0.014 0.147 N07 ORV 32 ORV N29 N3 N 0 1 N N N 18.436 -5.611 14.500 -5.720 0.239 -1.658 N29 ORV 33 ORV O10 O1 O 0 1 N N N 20.507 -0.211 13.581 0.105 -0.672 1.031 O10 ORV 34 ORV O12 O2 O 0 1 N N N 19.123 -3.598 16.591 -4.483 0.945 0.544 O12 ORV 35 ORV O20 O3 O 0 1 N N N 21.770 -0.427 18.729 3.956 1.163 0.897 O20 ORV 36 ORV O21 O4 O 0 1 N N N 22.724 1.666 18.488 3.976 -0.823 -0.092 O21 ORV 37 ORV O32 O5 O 0 1 N N N 19.124 -7.546 13.210 -7.844 -0.053 -2.577 O32 ORV 38 ORV O33 O6 O 0 1 N N N 18.169 -5.731 12.178 -6.173 -1.437 -3.041 O33 ORV 39 ORV O36 O7 O 0 1 N N N 24.913 3.368 19.016 5.542 -3.169 1.292 O36 ORV 40 ORV O39 O8 O 0 1 N N N 23.079 4.584 19.713 6.242 -4.285 -0.647 O39 ORV 41 ORV H151 H1 H 0 0 N N N 22.174 -6.807 12.836 -6.293 1.014 4.443 H151 ORV 42 ORV H171 H2 H 0 0 N N N 23.341 -6.182 17.145 -6.581 -2.125 1.569 H171 ORV 43 ORV H221 H3 H 0 0 N N N 23.632 0.504 19.982 5.832 -0.034 0.487 H221 ORV 44 ORV H241 H4 H 0 0 N N N 18.553 3.733 18.410 3.786 1.708 -2.187 H241 ORV 45 ORV H261 H5 H 0 0 N N N 18.294 2.840 22.809 7.025 3.947 -0.549 H261 ORV 46 ORV H281 H6 H 0 0 N N N 17.944 -0.522 19.832 3.032 4.727 0.730 H281 ORV 47 ORV H021 H7 H 0 0 N N N 19.624 -0.629 17.650 1.760 2.123 1.202 H021 ORV 48 ORV H032 H8 H 0 0 N N N 19.067 1.044 15.152 -0.584 2.550 0.406 H032 ORV 49 ORV H031 H9 H 0 0 N N N 18.626 -0.669 15.466 -0.404 1.200 -0.740 H031 ORV 50 ORV H041 H10 H 0 0 N N N 18.158 1.925 16.796 1.535 2.541 -1.812 H041 ORV 51 ORV H042 H11 H 0 0 N N N 17.428 0.370 17.321 1.221 3.798 -0.592 H042 ORV 52 ORV H051 H12 H 0 0 N N N 21.516 0.252 15.325 -0.057 0.964 2.282 H051 ORV 53 ORV H061 H13 H 0 0 N N N 21.010 -2.016 16.306 -2.402 1.468 1.654 H061 ORV 54 ORV H091 H14 H 0 0 N N N 17.690 -3.831 13.685 -4.283 -1.284 -1.544 H091 ORV 55 ORV H111 H15 H 0 0 N N N 23.060 -1.632 14.987 -1.873 -0.190 3.466 H111 ORV 56 ORV H112 H16 H 0 0 N N N 22.159 -1.937 13.463 -1.994 -1.494 2.261 H112 ORV 57 ORV H141 H17 H 0 0 N N N 21.862 -4.231 12.592 -3.846 1.042 4.166 H141 ORV 58 ORV H161 H18 H 0 0 N N N 22.918 -7.774 15.144 -7.660 -0.568 3.142 H161 ORV 59 ORV H181 H19 H 0 0 N N N 23.086 -3.604 16.894 -4.136 -2.086 1.282 H181 ORV 60 ORV H251 H20 H 0 0 N N N 18.572 4.544 20.876 6.197 2.192 -2.065 H251 ORV 61 ORV H271 H21 H 0 0 N N N 17.989 0.321 22.291 5.441 5.225 0.837 H271 ORV 62 ORV H313 H22 H 0 0 N N N 16.204 -3.392 15.620 -2.460 0.056 -2.557 H313 ORV 63 ORV H312 H23 H 0 0 N N N 15.902 -5.042 14.977 -3.892 0.024 -3.614 H312 ORV 64 ORV H311 H24 H 0 0 N N N 16.869 -4.824 16.475 -3.540 1.468 -2.634 H311 ORV 65 ORV H343 H25 H 0 0 N N N 19.560 -9.145 12.029 -9.699 -0.417 -3.460 H343 ORV 66 ORV H342 H26 H 0 0 N N N 18.052 -8.253 11.632 -8.288 -0.850 -4.454 H342 ORV 67 ORV H341 H27 H 0 0 N N N 19.650 -7.532 11.245 -8.747 -1.868 -3.069 H341 ORV 68 ORV H351 H28 H 0 0 N N N 25.215 1.600 18.044 6.214 -1.471 2.306 H351 ORV 69 ORV H352 H29 H 0 0 N N N 25.852 1.699 19.721 4.436 -1.665 2.231 H352 ORV 70 ORV H371 H30 H 0 0 N N N 24.543 4.153 21.015 7.517 -3.133 0.556 H371 ORV 71 ORV H381 H31 H 0 0 N N N 23.653 2.092 21.566 7.003 -1.382 -1.040 H381 ORV 72 ORV H401 H32 H 0 0 N N N 20.990 4.605 20.538 4.997 -4.531 -2.305 H401 ORV 73 ORV H402 H33 H 0 0 N N N 21.156 3.650 19.025 6.594 -3.792 -2.629 H402 ORV 74 ORV H412 H34 H 0 0 N N N 21.569 2.983 21.762 4.143 -2.513 -1.297 H412 ORV 75 ORV H411 H35 H 0 0 N N N 21.173 1.984 20.322 5.186 -1.845 -2.598 H411 ORV 76 ORV H011 H36 H 0 0 N N N 20.806 2.028 16.918 1.623 -0.110 -0.675 H011 ORV 77 ORV H071 H37 H 0 0 N N N 19.714 -2.612 13.624 -1.947 -0.506 -0.449 H071 ORV 78 ORV H291 H38 H 0 0 N N N 18.750 -6.101 15.313 -6.034 1.025 -1.183 H291 ORV 79 ORV H101 H39 H 0 0 N N N 20.339 0.700 13.370 -0.204 -1.050 0.196 H101 ORV 80 # # 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 ORV C34 O32 SING N N 1 ORV O33 C30 DOUB N N 2 ORV C30 O32 SING N N 3 ORV C30 N29 SING N N 4 ORV C14 C15 DOUB Y N 5 ORV C14 C13 SING Y N 6 ORV O10 C05 SING N N 7 ORV C15 C16 SING Y N 8 ORV N29 C09 SING N N 9 ORV C11 C13 SING N N 10 ORV C11 C06 SING N N 11 ORV N07 C06 SING N N 12 ORV N07 C08 SING N N 13 ORV C09 C08 SING N N 14 ORV C09 C31 SING N N 15 ORV C13 C18 DOUB Y N 16 ORV C05 C06 SING N N 17 ORV C05 C03 SING N N 18 ORV C16 C17 DOUB Y N 19 ORV C08 O12 DOUB N N 20 ORV C03 C02 SING N N 21 ORV C18 C17 SING Y N 22 ORV C02 N01 SING N N 23 ORV C02 C04 SING N N 24 ORV N01 C19 SING N N 25 ORV C04 C23 SING N N 26 ORV C19 O21 SING N N 27 ORV C19 O20 DOUB N N 28 ORV O21 C22 SING N N 29 ORV C23 C24 DOUB Y N 30 ORV C23 C28 SING Y N 31 ORV O36 C35 SING N N 32 ORV O36 C37 SING N N 33 ORV C35 C22 SING N N 34 ORV C24 C25 SING Y N 35 ORV C22 C38 SING N N 36 ORV O39 C40 SING N N 37 ORV O39 C37 SING N N 38 ORV C40 C41 SING N N 39 ORV C28 C27 DOUB Y N 40 ORV C37 C38 SING N N 41 ORV C38 C41 SING N N 42 ORV C25 C26 DOUB Y N 43 ORV C27 C26 SING Y N 44 ORV C15 H151 SING N N 45 ORV C17 H171 SING N N 46 ORV C22 H221 SING N N 47 ORV C24 H241 SING N N 48 ORV C26 H261 SING N N 49 ORV C28 H281 SING N N 50 ORV C02 H021 SING N N 51 ORV C03 H032 SING N N 52 ORV C03 H031 SING N N 53 ORV C04 H041 SING N N 54 ORV C04 H042 SING N N 55 ORV C05 H051 SING N N 56 ORV C06 H061 SING N N 57 ORV C09 H091 SING N N 58 ORV C11 H111 SING N N 59 ORV C11 H112 SING N N 60 ORV C14 H141 SING N N 61 ORV C16 H161 SING N N 62 ORV C18 H181 SING N N 63 ORV C25 H251 SING N N 64 ORV C27 H271 SING N N 65 ORV C31 H313 SING N N 66 ORV C31 H312 SING N N 67 ORV C31 H311 SING N N 68 ORV C34 H343 SING N N 69 ORV C34 H342 SING N N 70 ORV C34 H341 SING N N 71 ORV C35 H351 SING N N 72 ORV C35 H352 SING N N 73 ORV C37 H371 SING N N 74 ORV C38 H381 SING N N 75 ORV C40 H401 SING N N 76 ORV C40 H402 SING N N 77 ORV C41 H412 SING N N 78 ORV C41 H411 SING N N 79 ORV N01 H011 SING N N 80 ORV N07 H071 SING N N 81 ORV N29 H291 SING N N 82 ORV O10 H101 SING N N 83 # # 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 ORV SMILES ACDLabs 12.01 "c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C)NC(OC)=O" ORV InChI InChI 1.03 "InChI=1S/C30H39N3O8/c1-19(31-29(36)38-2)27(35)33-24(16-21-11-7-4-8-12-21)25(34)17-22(15-20-9-5-3-6-10-20)32-30(37)41-26-18-40-28-23(26)13-14-39-28/h3-12,19,22-26,28,34H,13-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t19-,22-,23-,24-,25-,26-,28+/m0/s1" ORV InChIKey InChI 1.03 WENVZQWSDCKTAH-JKFUCYDASA-N ORV SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34" ORV SMILES CACTVS 3.385 "COC(=O)N[CH](C)C(=O)N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34" ORV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC" ORV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)NC(=O)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 ORV "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate" ORV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[(2~{S})-1-[[(2~{S},3~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]amino]-1-oxidanylidene-propan-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 ORV "Create component" 2019-07-03 RCSB ORV "Initial release" 2020-07-01 RCSB ##