data_HYB # _chem_comp.id HYB _chem_comp.name "[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H42 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 566.751 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FMB _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 HYB S1 S1 S 0 1 N N N 6.488 21.119 6.520 1.392 0.507 -4.216 S1 HYB 1 HYB O2 O2 O 0 1 N N N 6.964 22.374 6.008 0.728 -0.370 -5.115 O2 HYB 2 HYB O3 O3 O 0 1 N N N 5.111 21.007 6.876 0.904 1.830 -4.038 O3 HYB 3 HYB C4 C4 C 0 1 Y N N 9.695 22.148 0.952 -4.282 1.072 -3.845 C4 HYB 4 HYB C5 C5 C 0 1 Y N N 8.756 22.657 1.797 -3.193 1.017 -4.660 C5 HYB 5 HYB C6 C6 C 0 1 Y N N 7.793 21.777 2.433 -2.067 0.277 -4.304 C6 HYB 6 HYB C7 C7 C 0 1 Y N N 7.825 20.449 2.193 -2.024 -0.412 -3.131 C7 HYB 7 HYB C8 C8 C 0 1 Y N N 8.837 19.857 1.259 -3.131 -0.383 -2.266 C8 HYB 8 HYB C9 C9 C 0 1 Y N N 9.753 20.740 0.673 -4.274 0.373 -2.626 C9 HYB 9 HYB C10 C10 C 0 1 Y N N 10.763 20.235 -0.215 -5.380 0.406 -1.759 C10 HYB 10 HYB C11 C11 C 0 1 Y N N 10.811 18.894 -0.493 -5.336 -0.282 -0.586 C11 HYB 11 HYB C12 C12 C 0 1 Y N N 9.875 17.999 0.095 -4.210 -1.022 -0.230 C12 HYB 12 HYB C13 C13 C 0 1 Y N N 8.900 18.489 0.968 -3.121 -1.077 -1.044 C13 HYB 13 HYB O14 O14 O 0 1 N N N 2.159 16.632 -0.443 3.550 0.092 5.885 O14 HYB 14 HYB C15 C15 C 0 1 N N N 1.191 17.714 -0.701 3.021 1.291 5.316 C15 HYB 15 HYB N16 N16 N 0 1 N N N 2.244 18.878 1.154 1.402 -0.010 4.024 N16 HYB 16 HYB C17 C17 C 0 1 N N S 1.927 19.016 -0.278 1.541 1.088 4.983 C17 HYB 17 HYB C18 C18 C 0 1 N N N 3.260 19.198 -1.043 0.773 0.748 6.262 C18 HYB 18 HYB C19 C19 C 0 1 Y N N 3.985 20.527 -0.994 -0.683 0.548 5.935 C19 HYB 19 HYB C20 C20 C 0 1 Y N N 5.032 20.801 -0.107 -1.150 -0.708 5.597 C20 HYB 20 HYB C21 C21 C 0 1 Y N N 5.734 22.013 -0.110 -2.486 -0.891 5.297 C21 HYB 21 HYB C22 C22 C 0 1 Y N N 5.369 22.999 -1.034 -3.357 0.181 5.335 C22 HYB 22 HYB C23 C23 C 0 1 Y N N 4.347 22.743 -1.945 -2.891 1.437 5.673 C23 HYB 23 HYB C24 C24 C 0 1 Y N N 3.659 21.526 -1.927 -1.555 1.620 5.978 C24 HYB 24 HYB N25 N25 N 0 1 N N N 3.696 19.957 3.611 1.054 -0.306 0.368 N25 HYB 25 HYB C26 C26 C 0 1 N N S 2.319 19.400 3.559 1.176 -0.868 1.715 C26 HYB 26 HYB C27 C27 C 0 1 N N N 1.830 19.787 2.111 1.433 0.242 2.701 C27 HYB 27 HYB O28 O28 O 0 1 N N N 1.110 20.734 1.838 1.667 1.364 2.303 O28 HYB 28 HYB C29 C29 C 0 1 N N N 1.381 19.922 4.675 2.339 -1.861 1.751 C29 HYB 29 HYB C30 C30 C 0 1 N N N -0.090 19.597 4.367 2.008 -3.066 0.868 C30 HYB 30 HYB C31 C31 C 0 1 N N N 1.870 19.288 5.998 3.607 -1.180 1.230 C31 HYB 31 HYB C32 C32 C 0 1 N N N 4.773 19.287 4.106 0.270 -0.912 -0.545 C32 HYB 32 HYB O33 O33 O 0 1 N N N 4.710 18.128 4.534 -0.334 -1.921 -0.252 O33 HYB 33 HYB C34 C34 C 0 1 N N S 6.118 20.038 4.013 0.144 -0.334 -1.932 C34 HYB 34 HYB C35 C35 C 0 1 N N N 6.841 19.425 2.786 -0.797 -1.206 -2.764 C35 HYB 35 HYB C36 C36 C 0 1 N N N 6.977 19.900 5.311 1.523 -0.296 -2.595 C36 HYB 36 HYB C37 C37 C 0 1 N N N 6.931 19.408 8.697 3.308 1.238 -6.025 C37 HYB 37 HYB C38 C38 C 0 1 N N N 7.442 20.717 8.043 3.151 0.580 -4.653 C38 HYB 38 HYB C39 C39 C 0 1 N N N 7.132 21.866 9.033 3.903 1.401 -3.604 C39 HYB 39 HYB C40 C40 C 0 1 N N N 8.956 20.660 7.723 3.724 -0.837 -4.699 C40 HYB 40 HYB H4 H4 H 0 1 N N N 10.399 22.866 0.499 -5.147 1.650 -4.134 H4 HYB 41 HYB H5 H5 H 0 1 N N N 8.774 23.747 1.961 -3.201 1.555 -5.596 H5 HYB 42 HYB H6 H6 H 0 1 N N N 7.008 22.130 3.123 -1.216 0.250 -4.968 H6 HYB 43 HYB H10 H10 H 0 1 N N N 11.514 20.887 -0.691 -6.259 0.976 -2.021 H10 HYB 44 HYB H11 H11 H 0 1 N N N 11.594 18.538 -1.182 -6.187 -0.255 0.078 H11 HYB 45 HYB H12 H12 H 0 1 N N N 9.905 16.919 -0.127 -4.201 -1.560 0.706 H12 HYB 46 HYB H13 H13 H 0 1 N N N 8.178 17.793 1.428 -2.255 -1.654 -0.755 H13 HYB 47 HYB HO4 HO4 H 0 1 N N N 1.709 15.836 -0.701 4.482 0.262 6.080 HO4 HYB 48 HYB H151 1H15 H 0 0 N N N 0.801 17.733 -1.745 3.568 1.533 4.405 H151 HYB 49 HYB H152 2H15 H 0 0 N N N 0.205 17.568 -0.200 3.124 2.108 6.029 H152 HYB 50 HYB HN6 HN6 H 0 1 N N N 2.791 18.094 1.509 1.289 -0.920 4.342 HN6 HYB 51 HYB H17 H17 H 0 1 N N N 1.276 19.894 -0.499 1.137 2.002 4.549 H17 HYB 52 HYB H181 1H18 H 0 0 N N N 3.965 18.398 -0.717 1.177 -0.166 6.697 H181 HYB 53 HYB H182 2H18 H 0 0 N N N 3.093 18.926 -2.111 0.876 1.566 6.976 H182 HYB 54 HYB H20 H20 H 0 1 N N N 5.316 20.027 0.626 -0.469 -1.546 5.567 H20 HYB 55 HYB H21 H21 H 0 1 N N N 6.558 22.187 0.601 -2.850 -1.873 5.032 H21 HYB 56 HYB H22 H22 H 0 1 N N N 5.884 23.973 -1.044 -4.401 0.037 5.099 H22 HYB 57 HYB H23 H23 H 0 1 N N N 4.079 23.512 -2.688 -3.571 2.276 5.703 H23 HYB 58 HYB H24 H24 H 0 1 N N N 2.850 21.352 -2.656 -1.191 2.602 6.243 H24 HYB 59 HYB HN5 HN5 H 0 1 N N N 3.924 20.892 3.273 1.537 0.500 0.133 HN5 HYB 60 HYB H26 H26 H 0 1 N N N 2.306 18.300 3.745 0.251 -1.381 1.980 H26 HYB 61 HYB H29 H29 H 0 1 N N N 1.421 21.033 4.751 2.501 -2.194 2.776 H29 HYB 62 HYB H301 1H30 H 0 0 N N N -0.765 19.972 5.170 2.837 -3.773 0.894 H301 HYB 63 HYB H302 2H30 H 0 0 N N N -0.392 19.981 3.365 1.105 -3.551 1.239 H302 HYB 64 HYB H303 3H30 H 0 0 N N N -0.238 18.507 4.184 1.846 -2.732 -0.156 H303 HYB 65 HYB H311 1H31 H 0 0 N N N 1.194 19.663 6.801 3.472 -0.916 0.181 H311 HYB 66 HYB H312 2H31 H 0 0 N N N 1.929 18.175 5.957 3.799 -0.278 1.810 H312 HYB 67 HYB H313 3H31 H 0 0 N N N 2.949 19.478 6.205 4.451 -1.862 1.328 H313 HYB 68 HYB H34 H34 H 0 1 N N N 5.954 21.135 3.900 -0.256 0.676 -1.869 H34 HYB 69 HYB H351 1H35 H 0 0 N N N 6.122 19.044 2.023 -0.287 -1.527 -3.672 H351 HYB 70 HYB H352 2H35 H 0 0 N N N 7.340 18.459 3.033 -1.091 -2.081 -2.184 H352 HYB 71 HYB H361 1H36 H 0 0 N N N 8.069 19.949 5.091 2.213 0.265 -1.965 H361 HYB 72 HYB H362 2H36 H 0 0 N N N 6.936 18.865 5.726 1.893 -1.313 -2.722 H362 HYB 73 HYB H371 1H37 H 0 0 N N N 7.508 19.164 9.619 4.365 1.282 -6.288 H371 HYB 74 HYB H372 2H37 H 0 0 N N N 5.835 19.452 8.899 2.772 0.654 -6.773 H372 HYB 75 HYB H373 3H37 H 0 0 N N N 6.937 18.559 7.973 2.899 2.248 -5.993 H373 HYB 76 HYB H391 1H39 H 0 0 N N N 7.709 21.622 9.955 3.495 2.411 -3.572 H391 HYB 77 HYB H392 2H39 H 0 0 N N N 7.344 22.881 8.624 3.791 0.932 -2.627 H392 HYB 78 HYB H393 3H39 H 0 0 N N N 6.042 22.023 9.212 4.960 1.445 -3.867 H393 HYB 79 HYB H401 1H40 H 0 0 N N N 9.533 20.416 8.645 3.188 -1.422 -5.446 H401 HYB 80 HYB H402 2H40 H 0 0 N N N 9.180 19.952 6.891 4.781 -0.793 -4.962 H402 HYB 81 HYB H403 3H40 H 0 0 N N N 9.316 21.598 7.240 3.612 -1.306 -3.722 H403 HYB 82 # 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 HYB S1 O2 DOUB N N 1 HYB S1 O3 DOUB N N 2 HYB S1 C36 SING N N 3 HYB S1 C38 SING N N 4 HYB C4 C5 DOUB Y N 5 HYB C4 C9 SING Y N 6 HYB C4 H4 SING N N 7 HYB C5 C6 SING Y N 8 HYB C5 H5 SING N N 9 HYB C6 C7 DOUB Y N 10 HYB C6 H6 SING N N 11 HYB C7 C8 SING Y N 12 HYB C7 C35 SING N N 13 HYB C8 C9 DOUB Y N 14 HYB C8 C13 SING Y N 15 HYB C9 C10 SING Y N 16 HYB C10 C11 DOUB Y N 17 HYB C10 H10 SING N N 18 HYB C11 C12 SING Y N 19 HYB C11 H11 SING N N 20 HYB C12 C13 DOUB Y N 21 HYB C12 H12 SING N N 22 HYB C13 H13 SING N N 23 HYB O14 C15 SING N N 24 HYB O14 HO4 SING N N 25 HYB C15 C17 SING N N 26 HYB C15 H151 SING N N 27 HYB C15 H152 SING N N 28 HYB N16 C17 SING N N 29 HYB N16 C27 SING N N 30 HYB N16 HN6 SING N N 31 HYB C17 C18 SING N N 32 HYB C17 H17 SING N N 33 HYB C18 C19 SING N N 34 HYB C18 H181 SING N N 35 HYB C18 H182 SING N N 36 HYB C19 C20 DOUB Y N 37 HYB C19 C24 SING Y N 38 HYB C20 C21 SING Y N 39 HYB C20 H20 SING N N 40 HYB C21 C22 DOUB Y N 41 HYB C21 H21 SING N N 42 HYB C22 C23 SING Y N 43 HYB C22 H22 SING N N 44 HYB C23 C24 DOUB Y N 45 HYB C23 H23 SING N N 46 HYB C24 H24 SING N N 47 HYB N25 C26 SING N N 48 HYB N25 C32 SING N N 49 HYB N25 HN5 SING N N 50 HYB C26 C27 SING N N 51 HYB C26 C29 SING N N 52 HYB C26 H26 SING N N 53 HYB C27 O28 DOUB N N 54 HYB C29 C30 SING N N 55 HYB C29 C31 SING N N 56 HYB C29 H29 SING N N 57 HYB C30 H301 SING N N 58 HYB C30 H302 SING N N 59 HYB C30 H303 SING N N 60 HYB C31 H311 SING N N 61 HYB C31 H312 SING N N 62 HYB C31 H313 SING N N 63 HYB C32 O33 DOUB N N 64 HYB C32 C34 SING N N 65 HYB C34 C35 SING N N 66 HYB C34 C36 SING N N 67 HYB C34 H34 SING N N 68 HYB C35 H351 SING N N 69 HYB C35 H352 SING N N 70 HYB C36 H361 SING N N 71 HYB C36 H362 SING N N 72 HYB C37 C38 SING N N 73 HYB C37 H371 SING N N 74 HYB C37 H372 SING N N 75 HYB C37 H373 SING N N 76 HYB C38 C39 SING N N 77 HYB C38 C40 SING N N 78 HYB C39 H391 SING N N 79 HYB C39 H392 SING N N 80 HYB C39 H393 SING N N 81 HYB C40 H401 SING N N 82 HYB C40 H402 SING N N 83 HYB C40 H403 SING N N 84 # 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 HYB SMILES ACDLabs 10.04 "O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc2ccc3" HYB SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc3ccccc3" HYB SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](CO)Cc3ccccc3" HYB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H](Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C" HYB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C" HYB InChI InChI 1.03 "InChI=1S/C32H42N2O5S/c1-22(2)29(31(37)33-27(20-35)18-23-12-7-6-8-13-23)34-30(36)26(21-40(38,39)32(3,4)5)19-25-16-11-15-24-14-9-10-17-28(24)25/h6-17,22,26-27,29,35H,18-21H2,1-5H3,(H,33,37)(H,34,36)/t26-,27+,29+/m1/s1" HYB InChIKey InChI 1.03 DRAZKRRTKFXIQX-XQFUHLNNSA-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 HYB "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-benzyl-2-hydroxyethyl]-N~2~-[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]-L-valinamide" HYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-N-[(2S)-1-hydroxy-3-phenyl-propan-2-yl]-3-methyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HYB "Create component" 1999-07-08 RCSB HYB "Modify descriptor" 2011-06-04 RCSB #