data_O5U # _chem_comp.id O5U _chem_comp.name "(2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 510.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O5U _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 4CF0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 O5U C1 C1 C 0 1 Y N N 30.984 -27.873 -12.931 -0.163 5.412 -0.072 C1 O5U 1 O5U C2 C2 C 0 1 Y N N 30.905 -28.774 -11.886 -1.096 4.516 0.414 C2 O5U 2 O5U C3 C3 C 0 1 Y N N 32.071 -27.873 -13.778 1.129 4.993 -0.325 C3 O5U 3 O5U C4 C4 C 0 1 Y N N 31.915 -29.691 -11.675 -0.735 3.204 0.647 C4 O5U 4 O5U C5 C5 C 0 1 Y N N 33.181 -32.347 -10.348 -1.526 0.984 -1.363 C5 O5U 5 O5U C6 C6 C 0 1 Y N N 32.487 -33.104 -9.413 -2.893 0.761 -1.331 C6 O5U 6 O5U C7 C7 C 0 1 Y N N 32.795 -34.020 -12.039 -1.208 -0.721 0.301 C7 O5U 7 O5U C8 C8 C 0 1 Y N N 33.075 -28.786 -13.557 1.492 3.677 -0.092 C8 O5U 8 O5U C9 C9 C 0 1 Y N N 33.000 -29.692 -12.530 0.559 2.781 0.395 C9 O5U 9 O5U C10 C10 C 0 1 Y N N 33.343 -32.800 -11.654 -0.684 0.252 -0.556 C10 O5U 10 O5U C11 C11 C 0 1 Y N N 31.947 -34.307 -9.813 -3.428 -0.199 -0.487 C11 O5U 11 O5U C12 C12 C 0 1 Y N N 32.095 -34.765 -11.106 -2.591 -0.947 0.332 C12 O5U 12 O5U C13 C13 C 0 1 N N N 32.975 -34.544 -13.453 -0.310 -1.507 1.166 C13 O5U 13 O5U C14 C14 C 0 1 N N N 37.428 -30.580 -13.551 4.730 0.364 0.149 C14 O5U 14 O5U C15 C15 C 0 1 N N N 31.017 -37.466 -6.525 -8.972 -1.347 -0.700 C15 O5U 15 O5U C16 C16 C 0 1 N N N 34.322 -28.935 -14.344 2.821 2.978 -0.283 C16 O5U 16 O5U C17 C17 C 0 1 N N N 30.489 -36.505 -10.778 -4.496 -1.832 1.440 C17 O5U 17 O5U C18 C18 C 0 1 N N R 34.227 -30.546 -12.446 1.197 1.419 0.563 C18 O5U 18 O5U C19 C19 C 0 1 N N S 35.165 -29.762 -13.391 2.718 1.680 0.545 C19 O5U 19 O5U C20 C20 C 0 1 N N R 30.254 -35.845 -9.443 -5.240 -1.617 0.115 C20 O5U 20 O5U C21 C21 C 0 1 N N N 34.096 -32.032 -12.713 0.802 0.501 -0.595 C21 O5U 21 O5U C22 C22 C 0 1 N N N 38.320 -31.576 -14.267 5.459 -0.766 -0.531 C22 O5U 22 O5U C23 C23 C 0 1 N N N 29.935 -36.505 -7.019 -7.490 -1.437 -0.957 C23 O5U 23 O5U C24 C24 C 0 1 N N N 29.783 -36.914 -8.463 -6.745 -1.526 0.376 C24 O5U 24 O5U C25 C25 C 0 1 N N N 37.533 -32.668 -14.981 6.913 -0.794 -0.056 C25 O5U 25 O5U C26 C26 C 0 1 N N N 37.897 -32.698 -16.454 7.654 -1.940 -0.748 C26 O5U 26 O5U C27 C27 C 0 1 N N N 36.888 -33.480 -17.269 9.108 -1.968 -0.272 C27 O5U 27 O5U C28 C28 C 0 1 N N N 37.406 -33.607 -18.691 9.849 -3.115 -0.964 C28 O5U 28 O5U N29 N29 N 0 1 N N N 36.160 -30.527 -14.086 3.427 0.582 -0.117 N29 O5U 29 O5U N30 N30 N 0 1 N N N 36.490 -34.501 -19.451 11.245 -3.141 -0.507 N30 O5U 30 O5U O31 O31 O 0 1 N N N 34.167 -34.661 -13.887 0.299 -2.608 0.683 O31 O5U 31 O5U O32 O32 O 0 1 N N N 31.942 -36.989 -5.784 -9.828 -1.260 -1.730 O32 O5U 32 O5U O33 O33 O 0 1 N N N 31.975 -34.894 -14.127 -0.118 -1.162 2.315 O33 O5U 33 O5U O34 O34 O 0 1 N N N 37.817 -29.898 -12.598 5.315 1.076 0.937 O34 O5U 34 O5U O35 O35 O 0 1 N N N 30.857 -38.660 -6.898 -9.389 -1.353 0.434 O35 O5U 35 O5U O36 O36 O 0 1 N N N 31.563 -35.984 -11.536 -3.093 -1.897 1.161 O36 O5U 36 O5U O37 O37 O 0 1 N N N 31.288 -35.048 -8.899 -4.776 -0.394 -0.468 O37 O5U 37 O5U H1 H1 H 0 1 N N N 30.186 -27.162 -13.085 -0.444 6.438 -0.259 H1 O5U 38 O5U H2 H2 H 0 1 N N N 30.047 -28.761 -11.230 -2.106 4.843 0.613 H2 O5U 39 O5U H3 H3 H 0 1 N N N 32.133 -27.172 -14.597 1.857 5.694 -0.705 H3 O5U 40 O5U H4 H4 H 0 1 N N N 31.858 -30.394 -10.857 -1.465 2.504 1.027 H4 O5U 41 O5U H5 H5 H 0 1 N N N 33.600 -31.395 -10.058 -1.119 1.731 -2.027 H5 O5U 42 O5U H6 H6 H 0 1 N N N 32.373 -32.758 -8.396 -3.546 1.340 -1.968 H6 O5U 43 O5U H161 H161 H 0 0 N N N 34.142 -29.466 -15.290 2.977 2.743 -1.336 H161 O5U 44 O5U H162 H162 H 0 0 N N N 34.787 -27.960 -14.554 3.634 3.601 0.090 H162 O5U 45 O5U H18 H18 H 0 1 N N N 34.635 -30.435 -11.430 0.900 0.978 1.515 H18 O5U 46 O5U H211 H211 H 0 0 N N N 35.108 -32.457 -12.790 1.332 -0.448 -0.504 H211 O5U 47 O5U H212 H212 H 0 0 N N N 33.570 -32.163 -13.670 1.066 0.975 -1.541 H212 O5U 48 O5U H31 H31 H 0 1 N N N 34.151 -35.038 -14.759 0.817 -3.133 1.307 H31 O5U 49 O5U H221 H221 H 0 0 N N N 38.924 -31.035 -15.010 4.978 -1.712 -0.283 H221 O5U 50 O5U H222 H222 H 0 0 N N N 38.984 -32.048 -13.528 5.433 -0.617 -1.611 H222 O5U 51 O5U H29 H29 H 0 1 N N N 35.939 -31.008 -14.935 2.959 0.012 -0.747 H29 O5U 52 O5U H231 H231 H 0 0 N N N 28.995 -36.643 -6.464 -7.278 -2.326 -1.551 H231 O5U 53 O5U H232 H232 H 0 0 N N N 30.261 -35.458 -6.933 -7.160 -0.551 -1.499 H232 O5U 54 O5U H32 H32 H 0 1 N N N 32.535 -37.686 -5.529 -10.769 -1.205 -1.515 H32 O5U 55 O5U H19 H19 H 0 1 N N N 35.699 -29.042 -12.753 3.096 1.834 1.555 H19 O5U 56 O5U H171 H171 H 0 0 N N N 30.688 -37.572 -10.598 -4.698 -0.999 2.114 H171 O5U 57 O5U H172 H172 H 0 0 N N N 29.571 -36.399 -11.374 -4.824 -2.764 1.899 H172 O5U 58 O5U H20 H20 H 0 1 N N N 29.389 -35.182 -9.590 -5.034 -2.448 -0.561 H20 O5U 59 O5U H241 H241 H 0 0 N N N 28.721 -37.123 -8.657 -7.074 -2.412 0.918 H241 O5U 60 O5U H242 H242 H 0 0 N N N 30.373 -37.827 -8.632 -6.957 -0.637 0.970 H242 O5U 61 O5U H251 H251 H 0 0 N N N 37.770 -33.642 -14.528 7.395 0.152 -0.305 H251 O5U 62 O5U H252 H252 H 0 0 N N N 36.456 -32.467 -14.877 6.940 -0.942 1.023 H252 O5U 63 O5U H261 H261 H 0 0 N N N 37.936 -31.666 -16.832 7.173 -2.886 -0.499 H261 O5U 64 O5U H262 H262 H 0 0 N N N 38.886 -33.167 -16.567 7.627 -1.792 -1.827 H262 O5U 65 O5U H271 H271 H 0 0 N N N 36.755 -34.481 -16.832 9.590 -1.022 -0.521 H271 O5U 66 O5U H272 H272 H 0 0 N N N 35.924 -32.950 -17.272 9.135 -2.116 0.807 H272 O5U 67 O5U H281 H281 H 0 0 N N N 37.434 -32.615 -19.165 9.367 -4.060 -0.715 H281 O5U 68 O5U H282 H282 H 0 0 N N N 38.419 -34.037 -18.680 9.822 -2.966 -2.043 H282 O5U 69 O5U H301 H301 H 0 0 N N N 36.819 -34.594 -20.391 11.756 -3.890 -0.950 H301 O5U 70 O5U H302 H302 H 0 0 N N N 36.465 -35.401 -19.016 11.695 -2.253 -0.669 H302 O5U 71 # 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 O5U C1 C2 SING Y N 1 O5U C1 C3 DOUB Y N 2 O5U C2 C4 DOUB Y N 3 O5U C3 C8 SING Y N 4 O5U C4 C9 SING Y N 5 O5U C5 C6 SING Y N 6 O5U C5 C10 DOUB Y N 7 O5U C6 C11 DOUB Y N 8 O5U C7 C10 SING Y N 9 O5U C7 C12 DOUB Y N 10 O5U C7 C13 SING N N 11 O5U C8 C9 DOUB Y N 12 O5U C8 C16 SING N N 13 O5U C9 C18 SING N N 14 O5U C10 C21 SING N N 15 O5U C11 C12 SING Y N 16 O5U C11 O37 SING N N 17 O5U C12 O36 SING N N 18 O5U C13 O31 SING N N 19 O5U C13 O33 DOUB N N 20 O5U C14 C22 SING N N 21 O5U C14 N29 SING N N 22 O5U C14 O34 DOUB N N 23 O5U C15 C23 SING N N 24 O5U C15 O32 SING N N 25 O5U C15 O35 DOUB N N 26 O5U C16 C19 SING N N 27 O5U C17 C20 SING N N 28 O5U C17 O36 SING N N 29 O5U C18 C19 SING N N 30 O5U C18 C21 SING N N 31 O5U C19 N29 SING N N 32 O5U C20 C24 SING N N 33 O5U C20 O37 SING N N 34 O5U C22 C25 SING N N 35 O5U C23 C24 SING N N 36 O5U C25 C26 SING N N 37 O5U C26 C27 SING N N 38 O5U C27 C28 SING N N 39 O5U C28 N30 SING N N 40 O5U C1 H1 SING N N 41 O5U C2 H2 SING N N 42 O5U C3 H3 SING N N 43 O5U C4 H4 SING N N 44 O5U C5 H5 SING N N 45 O5U C6 H6 SING N N 46 O5U C16 H161 SING N N 47 O5U C16 H162 SING N N 48 O5U C18 H18 SING N N 49 O5U C21 H211 SING N N 50 O5U C21 H212 SING N N 51 O5U O31 H31 SING N N 52 O5U C22 H221 SING N N 53 O5U C22 H222 SING N N 54 O5U N29 H29 SING N N 55 O5U C23 H231 SING N N 56 O5U C23 H232 SING N N 57 O5U O32 H32 SING N N 58 O5U C19 H19 SING N N 59 O5U C17 H171 SING N N 60 O5U C17 H172 SING N N 61 O5U C20 H20 SING N N 62 O5U C24 H241 SING N N 63 O5U C24 H242 SING N N 64 O5U C25 H251 SING N N 65 O5U C25 H252 SING N N 66 O5U C26 H261 SING N N 67 O5U C26 H262 SING N N 68 O5U C27 H271 SING N N 69 O5U C27 H272 SING N N 70 O5U C28 H281 SING N N 71 O5U C28 H282 SING N N 72 O5U N30 H301 SING N N 73 O5U N30 H302 SING N N 74 # 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 O5U SMILES ACDLabs 12.01 "O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCCCN" O5U InChI InChI 1.03 "InChI=1S/C28H34N2O7/c29-13-5-1-2-8-24(31)30-22-15-17-6-3-4-7-20(17)21(22)14-18-9-11-23-27(26(18)28(34)35)36-16-19(37-23)10-12-25(32)33/h3-4,6-7,9,11,19,21-22H,1-2,5,8,10,12-16,29H2,(H,30,31)(H,32,33)(H,34,35)/t19-,21-,22+/m1/s1" O5U InChIKey InChI 1.03 JSZOFYHIMWWVMH-FCEUIQTBSA-N O5U SMILES_CANONICAL CACTVS 3.385 "NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O" O5U SMILES CACTVS 3.385 "NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O" O5U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(=O)O)NC(=O)CCCCCN" O5U SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCCN" # 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 O5U "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-6-({(1R,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" O5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O5U "Create component" 2013-11-13 EBI O5U "Initial release" 2013-11-20 RCSB O5U "Modify descriptor" 2014-09-05 RCSB #