data_0GO # _chem_comp.id 0GO _chem_comp.name "(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H48 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-11 _chem_comp.pdbx_modified_date 2012-11-16 _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 548.759 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GO _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 3VEU _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 0GO N1 N1 N 0 1 N N N 30.130 78.734 15.871 -6.238 -1.958 -0.498 N1 0GO 1 0GO C2 C2 C 0 1 N N S 31.162 77.662 15.687 -5.416 -0.769 -0.747 C2 0GO 2 0GO C3 C3 C 0 1 N N N 32.188 78.342 14.744 -5.441 -0.479 -2.255 C3 0GO 3 0GO C4 C4 C 0 1 N N N 32.221 79.775 15.304 -5.829 -1.854 -2.863 C4 0GO 4 0GO C5 C5 C 0 1 N N N 30.702 80.021 15.399 -6.801 -2.410 -1.791 C5 0GO 5 0GO C6 C6 C 0 1 N N N 31.820 77.191 17.020 -5.950 0.441 0.040 C6 0GO 6 0GO C7 C7 C 0 1 N N N 32.103 75.683 16.859 -5.050 0.417 1.297 C7 0GO 7 0GO N8 N8 N 0 1 N N N 31.212 75.311 15.765 -3.821 -0.274 0.886 N8 0GO 8 0GO C9 C9 C 0 1 N N N 30.650 76.359 15.123 -4.005 -0.959 -0.258 C9 0GO 9 0GO O10 O10 O 0 1 N N N 29.843 76.314 14.203 -3.161 -1.630 -0.812 O10 0GO 10 0GO C11 C11 C 0 1 N N S 30.932 73.925 15.362 -2.557 -0.223 1.626 C11 0GO 11 0GO C12 C12 C 0 1 N N N 30.784 73.002 16.554 -1.483 0.362 0.746 C12 0GO 12 0GO N13 N13 N 0 1 N N N 29.615 73.078 17.259 -0.229 0.506 1.218 N13 0GO 13 0GO O14 O14 O 0 1 N N N 31.699 72.232 16.841 -1.747 0.703 -0.388 O14 0GO 14 0GO C15 C15 C 0 1 N N N 29.228 78.816 17.051 -7.305 -1.668 0.468 C15 0GO 15 0GO C16 C16 C 0 1 N N N 27.875 78.110 16.775 -7.979 -2.975 0.890 C16 0GO 16 0GO C17 C17 C 0 1 N N N 26.924 78.222 17.992 -9.091 -2.674 1.897 C17 0GO 17 0GO C18 C18 C 0 1 N N N 31.953 73.435 14.295 -2.157 -1.638 2.048 C18 0GO 18 0GO C19 C19 C 0 1 N N S 29.328 72.253 18.447 0.815 1.075 0.362 C19 0GO 19 0GO C20 C20 C 0 1 N N R 28.384 71.068 18.073 2.185 0.583 0.833 C20 0GO 20 0GO C21 C21 C 0 1 N N N 28.970 70.147 16.975 3.264 1.075 -0.133 C21 0GO 21 0GO N22 N22 N 0 1 N N N 28.137 68.940 16.791 4.562 0.504 0.250 N22 0GO 22 0GO C23 C23 C 0 1 N N N 28.824 67.781 16.165 5.625 0.956 -0.658 C23 0GO 23 0GO C24 C24 C 0 1 N N N 28.731 73.127 19.592 0.766 2.602 0.444 C24 0GO 24 0GO C25 C25 C 0 1 Y N N 29.570 74.348 20.004 -0.536 3.094 -0.135 C25 0GO 25 0GO C26 C26 C 0 1 Y N N 28.905 75.581 20.218 -0.626 3.389 -1.482 C26 0GO 26 0GO C27 C27 C 0 1 Y N N 29.632 76.734 20.603 -1.820 3.840 -2.013 C27 0GO 27 0GO C28 C28 C 0 1 Y N N 31.035 76.659 20.776 -2.924 3.997 -1.196 C28 0GO 28 0GO C29 C29 C 0 1 Y N N 31.707 75.431 20.563 -2.834 3.702 0.152 C29 0GO 29 0GO C30 C30 C 0 1 Y N N 30.980 74.278 20.178 -1.641 3.246 0.681 C30 0GO 30 0GO O31 O31 O 0 1 N N N 28.019 70.277 19.218 2.450 1.092 2.142 O31 0GO 31 0GO C32 C32 C 0 1 Y N N 29.955 67.226 17.054 6.938 0.352 -0.234 C32 0GO 32 0GO C33 C33 C 0 1 Y N N 31.287 67.234 16.570 7.743 1.015 0.674 C33 0GO 33 0GO C34 C34 C 0 1 Y N N 32.333 66.730 17.379 8.948 0.461 1.063 C34 0GO 34 0GO C35 C35 C 0 1 Y N N 32.059 66.215 18.667 9.349 -0.756 0.545 C35 0GO 35 0GO C36 C36 C 0 1 Y N N 30.732 66.194 19.170 8.543 -1.420 -0.362 C36 0GO 36 0GO C37 C37 C 0 1 Y N N 29.688 66.707 18.349 7.336 -0.868 -0.748 C37 0GO 37 0GO C38 C38 C 0 1 N N N 30.466 65.617 20.582 8.980 -2.747 -0.927 C38 0GO 38 0GO C39 C39 C 0 1 N N N 30.368 66.723 21.660 10.307 -2.574 -1.668 C39 0GO 39 0GO C40 C40 C 0 1 N N N 29.250 64.650 20.644 9.160 -3.752 0.213 C40 0GO 40 0GO H2 H2 H 0 1 N N N 31.844 78.327 13.699 -6.193 0.274 -2.491 H2 0GO 41 0GO H3 H3 H 0 1 N N N 33.175 77.862 14.812 -4.457 -0.166 -2.604 H3 0GO 42 0GO H4 H4 H 0 1 N N N 32.711 79.824 16.288 -6.334 -1.729 -3.820 H4 0GO 43 0GO H5 H5 H 0 1 N N N 32.712 80.478 14.615 -4.954 -2.496 -2.967 H5 0GO 44 0GO H6 H6 H 0 1 N N N 30.485 80.826 16.117 -6.829 -3.499 -1.833 H6 0GO 45 0GO H7 H7 H 0 1 N N N 30.292 80.288 14.414 -7.800 -1.998 -1.935 H7 0GO 46 0GO H8 H8 H 0 1 N N N 32.759 77.737 17.194 -5.812 1.365 -0.522 H8 0GO 47 0GO H9 H9 H 0 1 N N N 31.134 77.361 17.863 -6.998 0.303 0.306 H9 0GO 48 0GO H10 H10 H 0 1 N N N 31.856 75.132 17.778 -4.822 1.434 1.617 H10 0GO 49 0GO H11 H11 H 0 1 N N N 33.155 75.502 16.594 -5.541 -0.130 2.102 H11 0GO 50 0GO H12 H12 H 0 1 N N N 29.954 73.934 14.858 -2.680 0.399 2.512 H12 0GO 51 0GO H13 H13 H 0 1 N N N 28.918 73.727 16.953 -0.018 0.233 2.124 H13 0GO 52 0GO H14 H14 H 0 1 N N N 29.716 78.332 17.910 -6.879 -1.180 1.345 H14 0GO 53 0GO H15 H15 H 0 1 N N N 29.039 79.874 17.285 -8.043 -1.011 0.009 H15 0GO 54 0GO H16 H16 H 0 1 N N N 27.397 78.579 15.902 -8.406 -3.464 0.014 H16 0GO 55 0GO H17 H17 H 0 1 N N N 28.062 77.047 16.563 -7.241 -3.633 1.350 H17 0GO 56 0GO H18 H18 H 0 1 N N N 25.976 77.713 17.765 -8.665 -2.185 2.773 H18 0GO 57 0GO H19 H19 H 0 1 N N N 27.393 77.750 18.868 -9.829 -2.016 1.438 H19 0GO 58 0GO H20 H20 H 0 1 N N N 26.728 79.283 18.208 -9.571 -3.605 2.198 H20 0GO 59 0GO H21 H21 H 0 1 N N N 31.720 72.398 14.013 -1.216 -1.601 2.598 H21 0GO 60 0GO H22 H22 H 0 1 N N N 31.891 74.079 13.406 -2.933 -2.061 2.684 H22 0GO 61 0GO H23 H23 H 0 1 N N N 32.970 73.482 14.712 -2.034 -2.261 1.161 H23 0GO 62 0GO H24 H24 H 0 1 N N N 30.272 71.823 18.814 0.651 0.761 -0.669 H24 0GO 63 0GO H25 H25 H 0 1 N N N 27.468 71.513 17.659 2.190 -0.507 0.860 H25 0GO 64 0GO H26 H26 H 0 1 N N N 29.986 69.841 17.267 3.014 0.761 -1.147 H26 0GO 65 0GO H27 H27 H 0 1 N N N 29.013 70.702 16.026 3.319 2.163 -0.093 H27 0GO 66 0GO H28 H28 H 0 1 N N N 27.359 69.187 16.213 4.519 -0.503 0.284 H28 0GO 67 0GO H30 H30 H 0 1 N N N 28.087 66.984 15.991 5.391 0.641 -1.675 H30 0GO 68 0GO H31 H31 H 0 1 N N N 29.253 68.100 15.204 5.696 2.043 -0.621 H31 0GO 69 0GO H32 H32 H 0 1 N N N 27.746 73.489 19.262 0.841 2.912 1.486 H32 0GO 70 0GO H33 H33 H 0 1 N N N 28.609 72.486 20.478 1.597 3.023 -0.122 H33 0GO 71 0GO H34 H34 H 0 1 N N N 27.835 75.642 20.086 0.237 3.266 -2.121 H34 0GO 72 0GO H35 H35 H 0 1 N N N 29.117 77.669 20.764 -1.890 4.071 -3.066 H35 0GO 73 0GO H36 H36 H 0 1 N N N 31.592 77.537 21.070 -3.856 4.350 -1.610 H36 0GO 74 0GO H37 H37 H 0 1 N N N 32.777 75.373 20.695 -3.697 3.824 0.790 H37 0GO 75 0GO H38 H38 H 0 1 N N N 31.497 73.344 20.016 -1.572 3.011 1.733 H38 0GO 76 0GO H39 H39 H 0 1 N N N 27.659 70.842 19.892 2.460 2.058 2.194 H39 0GO 77 0GO H40 H40 H 0 1 N N N 31.503 67.624 15.586 7.430 1.967 1.078 H40 0GO 78 0GO H41 H41 H 0 1 N N N 33.348 66.739 17.010 9.578 0.980 1.771 H41 0GO 79 0GO H42 H42 H 0 1 N N N 32.867 65.834 19.274 10.290 -1.189 0.849 H42 0GO 80 0GO H43 H43 H 0 1 N N N 28.673 66.701 18.718 6.706 -1.388 -1.453 H43 0GO 81 0GO H44 H44 H 0 1 N N N 31.350 65.014 20.839 8.222 -3.114 -1.619 H44 0GO 82 0GO H45 H45 H 0 1 N N N 30.179 66.263 22.641 10.179 -1.858 -2.480 H45 0GO 83 0GO H46 H46 H 0 1 N N N 31.312 67.286 21.694 11.065 -2.207 -0.976 H46 0GO 84 0GO H47 H47 H 0 1 N N N 29.543 67.406 21.410 10.623 -3.534 -2.077 H47 0GO 85 0GO H48 H48 H 0 1 N N N 29.125 64.283 21.673 8.214 -3.876 0.741 H48 0GO 86 0GO H49 H49 H 0 1 N N N 28.340 65.184 20.332 9.476 -4.712 -0.196 H49 0GO 87 0GO H50 H50 H 0 1 N N N 29.424 63.798 19.970 9.917 -3.385 0.905 H50 0GO 88 # 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 0GO O10 C9 DOUB N N 1 0GO C18 C11 SING N N 2 0GO C3 C4 SING N N 3 0GO C3 C2 SING N N 4 0GO C9 C2 SING N N 5 0GO C9 N8 SING N N 6 0GO C4 C5 SING N N 7 0GO C11 N8 SING N N 8 0GO C11 C12 SING N N 9 0GO C5 N1 SING N N 10 0GO C2 N1 SING N N 11 0GO C2 C6 SING N N 12 0GO N8 C7 SING N N 13 0GO N1 C15 SING N N 14 0GO C23 N22 SING N N 15 0GO C23 C32 SING N N 16 0GO C12 O14 DOUB N N 17 0GO C12 N13 SING N N 18 0GO C33 C32 DOUB Y N 19 0GO C33 C34 SING Y N 20 0GO C16 C15 SING N N 21 0GO C16 C17 SING N N 22 0GO N22 C21 SING N N 23 0GO C7 C6 SING N N 24 0GO C21 C20 SING N N 25 0GO C32 C37 SING Y N 26 0GO N13 C19 SING N N 27 0GO C34 C35 DOUB Y N 28 0GO C20 C19 SING N N 29 0GO C20 O31 SING N N 30 0GO C37 C36 DOUB Y N 31 0GO C19 C24 SING N N 32 0GO C35 C36 SING Y N 33 0GO C36 C38 SING N N 34 0GO C24 C25 SING N N 35 0GO C25 C30 DOUB Y N 36 0GO C25 C26 SING Y N 37 0GO C30 C29 SING Y N 38 0GO C26 C27 DOUB Y N 39 0GO C29 C28 DOUB Y N 40 0GO C38 C40 SING N N 41 0GO C38 C39 SING N N 42 0GO C27 C28 SING Y N 43 0GO C3 H2 SING N N 44 0GO C3 H3 SING N N 45 0GO C4 H4 SING N N 46 0GO C4 H5 SING N N 47 0GO C5 H6 SING N N 48 0GO C5 H7 SING N N 49 0GO C6 H8 SING N N 50 0GO C6 H9 SING N N 51 0GO C7 H10 SING N N 52 0GO C7 H11 SING N N 53 0GO C11 H12 SING N N 54 0GO N13 H13 SING N N 55 0GO C15 H14 SING N N 56 0GO C15 H15 SING N N 57 0GO C16 H16 SING N N 58 0GO C16 H17 SING N N 59 0GO C17 H18 SING N N 60 0GO C17 H19 SING N N 61 0GO C17 H20 SING N N 62 0GO C18 H21 SING N N 63 0GO C18 H22 SING N N 64 0GO C18 H23 SING N N 65 0GO C19 H24 SING N N 66 0GO C20 H25 SING N N 67 0GO C21 H26 SING N N 68 0GO C21 H27 SING N N 69 0GO N22 H28 SING N N 70 0GO C23 H30 SING N N 71 0GO C23 H31 SING N N 72 0GO C24 H32 SING N N 73 0GO C24 H33 SING N N 74 0GO C26 H34 SING N N 75 0GO C27 H35 SING N N 76 0GO C28 H36 SING N N 77 0GO C29 H37 SING N N 78 0GO C30 H38 SING N N 79 0GO O31 H39 SING N N 80 0GO C33 H40 SING N N 81 0GO C34 H41 SING N N 82 0GO C35 H42 SING N N 83 0GO C37 H43 SING N N 84 0GO C38 H44 SING N N 85 0GO C39 H45 SING N N 86 0GO C39 H46 SING N N 87 0GO C39 H47 SING N N 88 0GO C40 H48 SING N N 89 0GO C40 H49 SING N N 90 0GO C40 H50 SING N N 91 # 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 0GO SMILES ACDLabs 12.01 "O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(C)C)C(N4C(=O)C3(N(CCC3)CCC)CC4)C" 0GO InChI InChI 1.03 "InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1" 0GO InChIKey InChI 1.03 MOXAMLWWFJKUEH-XGZLTPBASA-N 0GO SMILES_CANONICAL CACTVS 3.370 "CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(C)C)C2=O" 0GO SMILES CACTVS 3.370 "CCCN1CCC[C]12CCN([CH](C)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(C)C)C2=O" 0GO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCN1CCC[C@@]12CCN(C2=O)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O" 0GO SMILES "OpenEye OEToolkits" 1.7.6 "CCCN1CCCC12CCN(C2=O)C(C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(C)C)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 0GO "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide" 0GO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(5S)-6-oxidanylidene-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]-N-[(2S,3R)-3-oxidanyl-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0GO "Create component" 2012-01-11 RCSB 0GO "Initial release" 2012-11-16 RCSB #