data_OO4 # _chem_comp.id OO4 _chem_comp.name "methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H41 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _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 595.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OO4 _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 6PJI _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 OO4 C13 C1 C 0 1 Y N N 22.499 -3.709 14.588 -3.559 1.435 -2.699 C13 OO4 1 OO4 C15 C2 C 0 1 Y N N 23.070 -5.829 16.015 -5.711 2.172 -1.953 C15 OO4 2 OO4 C17 C3 C 0 1 Y N N 22.386 -6.098 13.452 -5.504 0.979 -4.019 C17 OO4 3 OO4 C22 C4 C 0 1 N N R 23.508 1.449 19.658 5.542 1.052 -0.040 C22 OO4 4 OO4 C24 C5 C 0 1 Y N N 18.196 0.416 19.976 3.884 -3.934 -1.375 C24 OO4 5 OO4 C26 C6 C 0 1 Y N N 18.425 2.381 21.732 6.103 -3.758 -0.495 C26 OO4 6 OO4 C28 C7 C 0 1 Y N N 18.381 2.948 19.142 4.262 -2.807 0.703 C28 OO4 7 OO4 C02 C8 C 0 1 N N S 19.481 0.248 17.054 1.607 -1.615 -0.839 C02 OO4 8 OO4 C03 C9 C 0 1 N N N 19.337 -0.035 15.547 0.095 -1.383 -0.834 C03 OO4 9 OO4 C04 C10 C 0 1 N N N 18.177 0.969 17.401 1.921 -2.954 -0.170 C04 OO4 10 OO4 C05 C11 C 0 1 N N S 20.669 -0.418 14.882 -0.228 -0.106 -1.612 C05 OO4 11 OO4 C06 C12 C 0 1 N N S 20.940 -1.897 15.112 -1.746 0.059 -1.714 C06 OO4 12 OO4 C08 C13 C 0 1 N N N 19.128 -3.688 15.217 -3.603 -0.203 -0.158 C08 OO4 13 OO4 C09 C14 C 0 1 N N S 18.084 -4.523 14.462 -4.192 -0.111 1.225 C09 OO4 14 OO4 C11 C15 C 0 1 N N N 22.320 -2.183 14.516 -2.069 1.336 -2.492 C11 OO4 15 OO4 C14 C16 C 0 1 Y N N 22.921 -4.321 15.919 -4.345 2.081 -1.763 C14 OO4 16 OO4 C16 C17 C 0 1 Y N N 22.803 -6.715 14.783 -6.291 1.616 -3.078 C16 OO4 17 OO4 C18 C18 C 0 1 Y N N 22.221 -4.579 13.356 -4.138 0.884 -3.826 C18 OO4 18 OO4 C19 C19 C 0 1 N N N 21.738 0.548 18.145 3.552 -0.222 -0.373 C19 OO4 19 OO4 C23 C20 C 0 1 Y N N 18.246 1.451 18.848 3.396 -3.240 -0.284 C23 OO4 20 OO4 C25 C21 C 0 1 Y N N 18.292 0.887 21.426 5.237 -4.195 -1.480 C25 OO4 21 OO4 C27 C22 C 0 1 Y N N 18.468 3.402 20.597 5.616 -3.059 0.593 C27 OO4 22 OO4 C30 C23 C 0 1 N N N 18.786 -6.501 13.019 -6.458 -0.102 2.123 C30 OO4 23 OO4 C31 C24 C 0 1 N N N 16.769 -4.570 15.221 -3.402 -1.012 2.177 C31 OO4 24 OO4 C34 C25 C 0 1 N N N 15.839 -3.389 14.958 -3.849 -1.059 3.640 C34 OO4 25 OO4 C35 C26 C 0 1 N N N 15.564 -4.749 14.293 -4.108 -2.256 2.721 C35 OO4 26 OO4 C36 C27 C 0 1 N N N 18.849 -8.552 11.841 -8.620 0.016 3.126 C36 OO4 27 OO4 C37 C28 C 0 1 N N N 24.976 1.771 19.091 5.624 2.198 -1.071 C37 OO4 28 OO4 C39 C29 C 0 1 N N R 24.041 3.680 20.009 6.695 3.043 0.788 C39 OO4 29 OO4 C40 C30 C 0 1 N N S 23.211 2.425 20.539 6.303 1.593 1.186 C40 OO4 30 OO4 C42 C31 C 0 1 N N N 21.801 3.995 19.660 5.902 3.095 3.003 C42 OO4 31 OO4 C43 C32 C 0 1 N N N 21.957 2.707 20.527 5.298 1.831 2.342 C43 OO4 32 OO4 N01 N1 N 0 1 N N N 20.666 1.045 17.281 2.269 -0.535 -0.103 N01 OO4 33 OO4 N07 N2 N 0 1 N N N 19.923 -2.717 14.445 -2.319 0.148 -0.369 N07 OO4 34 OO4 N29 N3 N 0 1 N N N 18.607 -5.868 14.327 -5.591 -0.545 1.191 N29 OO4 35 OO4 O10 O1 O 0 1 N N N 20.550 -0.190 13.513 0.328 1.020 -0.931 O10 OO4 36 OO4 O12 O2 O 0 1 N N N 19.302 -3.835 16.385 -4.284 -0.593 -1.083 O12 OO4 37 OO4 O20 O3 O 0 1 N N N 21.744 -0.547 18.625 4.160 -0.837 -1.227 O20 OO4 38 OO4 O21 O4 O 0 1 N N N 22.768 1.496 18.416 4.160 0.770 0.304 O21 OO4 39 OO4 O32 O5 O 0 1 N N N 19.266 -7.832 12.987 -7.743 -0.501 2.091 O32 OO4 40 OO4 O33 O6 O 0 1 N N N 18.533 -5.925 12.002 -6.079 0.658 2.992 O33 OO4 41 OO4 O38 O7 O 0 1 N N N 24.892 3.151 18.857 5.788 3.393 -0.280 O38 OO4 42 OO4 O41 O8 O 0 1 N N N 23.023 4.637 19.649 6.429 3.879 1.922 O41 OO4 43 OO4 H151 H1 H 0 0 N N N 23.364 -6.282 16.950 -6.326 2.677 -1.222 H151 OO4 44 OO4 H171 H2 H 0 0 N N N 22.210 -6.724 12.590 -5.957 0.545 -4.898 H171 OO4 45 OO4 H221 H3 H 0 0 N N N 23.498 0.442 20.101 6.029 0.156 -0.426 H221 OO4 46 OO4 H241 H4 H 0 0 N N N 18.094 -0.635 19.749 3.207 -4.275 -2.145 H241 OO4 47 OO4 H261 H5 H 0 0 N N N 18.489 2.715 22.757 7.161 -3.963 -0.576 H261 OO4 48 OO4 H281 H6 H 0 0 N N N 18.414 3.667 18.337 3.881 -2.261 1.554 H281 OO4 49 OO4 H021 H7 H 0 0 N N N 19.537 -0.703 17.604 1.969 -1.628 -1.867 H021 OO4 50 OO4 H032 H8 H 0 0 N N N 18.946 0.868 15.056 -0.404 -2.231 -1.304 H032 OO4 51 OO4 H031 H9 H 0 0 N N N 18.626 -0.863 15.411 -0.254 -1.281 0.193 H031 OO4 52 OO4 H041 H10 H 0 0 N N N 18.043 1.831 16.731 1.639 -2.910 0.882 H041 OO4 53 OO4 H042 H11 H 0 0 N N N 17.330 0.277 17.283 1.358 -3.747 -0.663 H042 OO4 54 OO4 H051 H12 H 0 0 N N N 21.482 0.179 15.321 0.198 -0.173 -2.613 H051 OO4 55 OO4 H061 H13 H 0 0 N N N 20.955 -2.107 16.192 -2.171 -0.800 -2.234 H061 OO4 56 OO4 H091 H14 H 0 0 N N N 17.916 -4.078 13.470 -4.141 0.920 1.575 H091 OO4 57 OO4 H111 H15 H 0 0 N N N 23.102 -1.677 15.101 -1.569 1.308 -3.460 H111 OO4 58 OO4 H112 H16 H 0 0 N N N 22.365 -1.841 13.472 -1.722 2.202 -1.929 H112 OO4 59 OO4 H141 H17 H 0 0 N N N 23.110 -3.694 16.778 -3.892 2.515 -0.884 H141 OO4 60 OO4 H161 H18 H 0 0 N N N 22.913 -7.786 14.863 -7.360 1.679 -3.221 H161 OO4 61 OO4 H181 H19 H 0 0 N N N 21.911 -4.123 12.427 -3.524 0.379 -4.557 H181 OO4 62 OO4 H251 H20 H 0 0 N N N 18.266 0.169 22.232 5.617 -4.741 -2.330 H251 OO4 63 OO4 H271 H21 H 0 0 N N N 18.561 4.453 20.825 6.294 -2.710 1.358 H271 OO4 64 OO4 H311 H22 H 0 0 N N N 16.746 -5.049 16.211 -2.334 -1.087 1.975 H311 OO4 65 OO4 H341 H23 H 0 0 N N N 16.186 -2.540 14.351 -3.075 -1.165 4.399 H341 OO4 66 OO4 H342 H24 H 0 0 N N N 15.176 -3.023 15.756 -4.706 -0.448 3.924 H342 OO4 67 OO4 H351 H25 H 0 0 N N N 14.706 -5.357 14.615 -5.135 -2.432 2.401 H351 OO4 68 OO4 H352 H26 H 0 0 N N N 15.716 -4.874 13.211 -3.503 -3.149 2.877 H352 OO4 69 OO4 H361 H27 H 0 0 N N N 19.256 -9.573 11.881 -8.650 1.104 3.067 H361 OO4 70 OO4 H362 H28 H 0 0 N N N 17.750 -8.596 11.815 -9.625 -0.383 2.984 H362 OO4 71 OO4 H363 H29 H 0 0 N N N 19.217 -8.046 10.936 -8.245 -0.285 4.104 H363 OO4 72 OO4 H371 H30 H 0 0 N N N 25.178 1.218 18.162 6.482 2.057 -1.728 H371 OO4 73 OO4 H372 H31 H 0 0 N N N 25.753 1.536 19.833 4.704 2.250 -1.654 H372 OO4 74 OO4 H391 H32 H 0 0 N N N 24.685 4.059 20.816 7.736 3.110 0.472 H391 OO4 75 OO4 H401 H33 H 0 0 N N N 23.576 2.179 21.547 7.157 0.976 1.466 H401 OO4 76 OO4 H421 H34 H 0 0 N N N 21.035 4.652 20.098 5.130 3.646 3.540 H421 OO4 77 OO4 H422 H35 H 0 0 N N N 21.509 3.725 18.634 6.710 2.818 3.680 H422 OO4 78 OO4 H431 H36 H 0 0 N N N 21.599 2.892 21.551 4.297 2.029 1.957 H431 OO4 79 OO4 H432 H37 H 0 0 N N N 21.385 1.879 20.083 5.291 0.990 3.035 H432 OO4 80 OO4 H011 H38 H 0 0 N N N 20.754 1.941 16.845 1.783 -0.044 0.579 H011 OO4 81 OO4 H071 H39 H 0 0 N N N 19.769 -2.617 13.462 -1.774 0.460 0.371 H071 OO4 82 OO4 H291 H40 H 0 0 N N N 18.853 -6.378 15.151 -5.893 -1.152 0.497 H291 OO4 83 OO4 H101 H41 H 0 0 N N N 20.380 0.732 13.359 -0.007 1.141 -0.032 H101 OO4 84 # # 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 OO4 C36 O32 SING N N 1 OO4 O33 C30 DOUB N N 2 OO4 O32 C30 SING N N 3 OO4 C30 N29 SING N N 4 OO4 C18 C17 DOUB Y N 5 OO4 C18 C13 SING Y N 6 OO4 C17 C16 SING Y N 7 OO4 O10 C05 SING N N 8 OO4 C35 C34 SING N N 9 OO4 C35 C31 SING N N 10 OO4 N29 C09 SING N N 11 OO4 N07 C06 SING N N 12 OO4 N07 C08 SING N N 13 OO4 C09 C08 SING N N 14 OO4 C09 C31 SING N N 15 OO4 C11 C13 SING N N 16 OO4 C11 C06 SING N N 17 OO4 C13 C14 DOUB Y N 18 OO4 C16 C15 DOUB Y N 19 OO4 C05 C06 SING N N 20 OO4 C05 C03 SING N N 21 OO4 C34 C31 SING N N 22 OO4 C08 O12 DOUB N N 23 OO4 C03 C02 SING N N 24 OO4 C14 C15 SING Y N 25 OO4 C02 N01 SING N N 26 OO4 C02 C04 SING N N 27 OO4 N01 C19 SING N N 28 OO4 C04 C23 SING N N 29 OO4 C19 O21 SING N N 30 OO4 C19 O20 DOUB N N 31 OO4 O21 C22 SING N N 32 OO4 C23 C28 DOUB Y N 33 OO4 C23 C24 SING Y N 34 OO4 O38 C37 SING N N 35 OO4 O38 C39 SING N N 36 OO4 C37 C22 SING N N 37 OO4 C28 C27 SING Y N 38 OO4 O41 C42 SING N N 39 OO4 O41 C39 SING N N 40 OO4 C22 C40 SING N N 41 OO4 C42 C43 SING N N 42 OO4 C24 C25 DOUB Y N 43 OO4 C39 C40 SING N N 44 OO4 C43 C40 SING N N 45 OO4 C27 C26 DOUB Y N 46 OO4 C25 C26 SING Y N 47 OO4 C15 H151 SING N N 48 OO4 C17 H171 SING N N 49 OO4 C22 H221 SING N N 50 OO4 C24 H241 SING N N 51 OO4 C26 H261 SING N N 52 OO4 C28 H281 SING N N 53 OO4 C02 H021 SING N N 54 OO4 C03 H032 SING N N 55 OO4 C03 H031 SING N N 56 OO4 C04 H041 SING N N 57 OO4 C04 H042 SING N N 58 OO4 C05 H051 SING N N 59 OO4 C06 H061 SING N N 60 OO4 C09 H091 SING N N 61 OO4 C11 H111 SING N N 62 OO4 C11 H112 SING N N 63 OO4 C14 H141 SING N N 64 OO4 C16 H161 SING N N 65 OO4 C18 H181 SING N N 66 OO4 C25 H251 SING N N 67 OO4 C27 H271 SING N N 68 OO4 C31 H311 SING N N 69 OO4 C34 H341 SING N N 70 OO4 C34 H342 SING N N 71 OO4 C35 H351 SING N N 72 OO4 C35 H352 SING N N 73 OO4 C36 H361 SING N N 74 OO4 C36 H362 SING N N 75 OO4 C36 H363 SING N N 76 OO4 C37 H371 SING N N 77 OO4 C37 H372 SING N N 78 OO4 C39 H391 SING N N 79 OO4 C40 H401 SING N N 80 OO4 C42 H421 SING N N 81 OO4 C42 H422 SING N N 82 OO4 C43 H431 SING N N 83 OO4 C43 H432 SING N N 84 OO4 N01 H011 SING N N 85 OO4 N07 H071 SING N N 86 OO4 N29 H291 SING N N 87 OO4 O10 H101 SING N N 88 # # 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 OO4 SMILES ACDLabs 12.01 "c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C5CC5)NC(OC)=O" OO4 InChI InChI 1.03 "InChI=1S/C32H41N3O8/c1-40-31(38)35-28(22-12-13-22)29(37)34-25(17-21-10-6-3-7-11-21)26(36)18-23(16-20-8-4-2-5-9-20)33-32(39)43-27-19-42-30-24(27)14-15-41-30/h2-11,22-28,30,36H,12-19H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,30+/m0/s1" OO4 InChIKey InChI 1.03 UAUIISPUXGSUCV-DMVQEWIISA-N OO4 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@@H](C1CC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45" OO4 SMILES CACTVS 3.385 "COC(=O)N[CH](C1CC1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45" OO4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N[C@@H](C1CC1)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O" OO4 SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)NC(C1CC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O" # # 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 OO4 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate" OO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[(1~{S})-2-[[(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-cyclopropyl-2-oxidanylidene-ethyl]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 OO4 "Create component" 2019-07-02 RCSB OO4 "Initial release" 2020-07-01 RCSB ##