data_D0Z # _chem_comp.id D0Z _chem_comp.name Sampatrilat _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H40 N4 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-15 _chem_comp.pdbx_modified_date 2018-03-02 _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 584.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0Z _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 6F9T _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 D0Z C01 C1 C 0 1 N N N -13.255 -5.866 12.143 -3.794 -3.610 0.534 C01 D0Z 1 D0Z C06 C2 C 0 1 N N S -14.378 -3.926 14.959 -3.356 -0.478 -0.393 C06 D0Z 2 D0Z C07 C3 C 0 1 N N N -15.436 -3.127 15.740 -3.410 1.046 -0.522 C07 D0Z 3 D0Z C08 C4 C 0 1 N N N -15.626 -1.659 15.282 -4.837 1.478 -0.864 C08 D0Z 4 D0Z C09 C5 C 0 1 N N N -14.384 -0.811 15.563 -4.866 2.987 -1.116 C09 D0Z 5 D0Z C10 C6 C 0 1 N N N -14.705 0.657 15.261 -6.294 3.420 -1.459 C10 D0Z 6 D0Z C12 C7 C 0 1 N N N -14.578 -5.382 15.409 -1.943 -0.906 -0.092 C12 D0Z 7 D0Z C15 C8 C 0 1 N N N -13.847 -7.217 16.976 0.335 -1.409 -0.796 C15 D0Z 8 D0Z C16 C9 C 0 1 N N S -13.921 -7.147 18.525 1.150 -1.424 -2.091 C16 D0Z 9 D0Z C17 C10 C 0 1 N N N -14.228 -8.573 19.037 2.311 -2.410 -1.952 C17 D0Z 10 D0Z C18 C11 C 0 1 N N N -14.484 -8.760 20.550 3.138 -2.054 -0.714 C18 D0Z 11 D0Z C19 C12 C 0 1 N N N -14.819 -10.379 20.834 4.353 -2.995 -0.588 C19 D0Z 12 D0Z C20 C13 C 0 1 N N N -16.165 -10.405 21.213 4.535 -3.279 0.914 C20 D0Z 13 D0Z C21 C14 C 0 1 N N N -16.436 -9.041 21.979 3.424 -2.500 1.647 C21 D0Z 14 D0Z C22 C15 C 0 1 N N N -15.595 -8.052 21.042 2.321 -2.313 0.576 C22 D0Z 15 D0Z C23 C16 C 0 1 N N N -13.178 -8.517 21.278 3.587 -0.617 -0.777 C23 D0Z 16 D0Z C26 C17 C 0 1 N N S -12.227 -8.061 23.572 4.090 1.506 0.307 C26 D0Z 17 D0Z C27 C18 C 0 1 N N N -12.634 -7.218 24.780 3.707 2.147 1.642 C27 D0Z 18 D0Z C28 C19 C 0 1 Y N N -13.995 -7.562 25.376 2.218 2.030 1.846 C28 D0Z 19 D0Z C29 C20 C 0 1 Y N N -15.095 -6.838 24.937 1.378 3.027 1.384 C29 D0Z 20 D0Z C30 C21 C 0 1 Y N N -16.340 -7.119 25.462 0.014 2.922 1.569 C30 D0Z 21 D0Z C31 C22 C 0 1 Y N N -16.453 -8.081 26.440 -0.514 1.816 2.220 C31 D0Z 22 D0Z C32 C23 C 0 1 Y N N -15.355 -8.792 26.897 0.331 0.818 2.683 C32 D0Z 23 D0Z C33 C24 C 0 1 Y N N -14.109 -8.515 26.363 1.694 0.925 2.490 C33 D0Z 24 D0Z C35 C25 C 0 1 N N N -11.746 -9.435 24.001 5.558 1.730 0.045 C35 D0Z 25 D0Z C38 C26 C 0 1 N N N -14.953 -6.128 18.925 1.693 -0.044 -2.359 C38 D0Z 26 D0Z N05 N1 N 0 1 N N N -14.640 -3.845 13.552 -4.238 -0.907 0.695 N05 D0Z 27 D0Z N11 N2 N 0 1 N N N -13.519 1.399 14.877 -6.322 4.868 -1.700 N11 D0Z 28 D0Z N14 N3 N 0 1 N N N -13.701 -5.867 16.455 -1.038 -0.992 -1.088 N14 D0Z 29 D0Z N25 N4 N 0 1 N N N -13.367 -8.225 22.672 3.818 0.067 0.360 N25 D0Z 30 D0Z O03 O1 O 0 1 N N N -12.172 -3.532 13.070 -5.728 -2.241 -0.692 O03 D0Z 31 D0Z O04 O2 O 0 1 N N N -13.720 -3.418 11.233 -5.824 -2.404 1.775 O04 D0Z 32 D0Z O13 O3 O 0 1 N N N -15.398 -6.070 14.925 -1.619 -1.174 1.046 O13 D0Z 33 D0Z O24 O4 O 0 1 N N N -12.075 -8.627 20.760 3.741 -0.077 -1.852 O24 D0Z 34 D0Z O34 O5 O 0 1 N N N -17.718 -8.347 26.973 -1.857 1.711 2.404 O34 D0Z 35 D0Z O36 O6 O 0 1 N N N -10.681 -9.512 24.698 6.040 2.979 -0.044 O36 D0Z 36 D0Z O37 O7 O 0 1 N N N -12.394 -10.479 23.675 6.299 0.785 -0.083 O37 D0Z 37 D0Z O39 O8 O 0 1 N N N -14.640 -5.186 19.706 2.365 0.205 -3.493 O39 D0Z 38 D0Z O40 O9 O 0 1 N N N -16.147 -6.225 18.469 1.523 0.839 -1.551 O40 D0Z 39 D0Z S02 S1 S 0 1 N N N -13.368 -4.096 12.479 -5.077 -2.329 0.568 S02 D0Z 40 D0Z H011 H1 H 0 0 N N N -12.990 -6.399 13.068 -4.262 -4.591 0.451 H011 D0Z 41 D0Z H012 H2 H 0 0 N N N -14.224 -6.232 11.774 -3.139 -3.446 -0.322 H012 D0Z 42 D0Z H013 H3 H 0 0 N N N -12.481 -6.046 11.382 -3.209 -3.563 1.453 H013 D0Z 43 D0Z H061 H4 H 0 0 N N N -13.366 -3.578 15.213 -3.683 -0.933 -1.327 H061 D0Z 44 D0Z H072 H5 H 0 0 N N N -16.401 -3.644 15.633 -3.109 1.502 0.421 H072 D0Z 45 D0Z H071 H6 H 0 0 N N N -15.141 -3.117 16.800 -2.733 1.368 -1.314 H071 D0Z 46 D0Z H081 H7 H 0 0 N N N -16.482 -1.226 15.820 -5.171 0.954 -1.760 H081 D0Z 47 D0Z H082 H8 H 0 0 N N N -15.828 -1.647 14.201 -5.499 1.236 -0.034 H082 D0Z 48 D0Z H092 H9 H 0 0 N N N -13.555 -1.147 14.922 -4.533 3.511 -0.221 H092 D0Z 49 D0Z H091 H10 H 0 0 N N N -14.097 -0.916 16.620 -4.204 3.230 -1.947 H091 D0Z 50 D0Z H101 H11 H 0 0 N N N -15.139 1.119 16.160 -6.627 2.895 -2.354 H101 D0Z 51 D0Z H102 H12 H 0 0 N N N -15.434 0.700 14.438 -6.956 3.177 -0.628 H102 D0Z 52 D0Z H152 H13 H 0 0 N N N -14.769 -7.668 16.581 0.327 -2.408 -0.361 H152 D0Z 53 D0Z H151 H14 H 0 0 N N N -12.982 -7.826 16.674 0.785 -0.710 -0.091 H151 D0Z 54 D0Z H161 H15 H 0 0 N N N -12.938 -6.838 18.910 0.511 -1.730 -2.919 H161 D0Z 55 D0Z H172 H16 H 0 0 N N N -15.125 -8.925 18.507 1.918 -3.422 -1.848 H172 D0Z 56 D0Z H171 H17 H 0 0 N N N -13.371 -9.209 18.769 2.943 -2.355 -2.839 H171 D0Z 57 D0Z H191 H18 H 0 0 N N N -14.662 -10.973 19.922 4.163 -3.926 -1.123 H191 D0Z 58 D0Z H192 H19 H 0 0 N N N -14.182 -10.771 21.641 5.244 -2.510 -0.987 H192 D0Z 59 D0Z H201 H20 H 0 0 N N N -16.810 -10.478 20.325 4.433 -4.347 1.107 H201 D0Z 60 D0Z H202 H21 H 0 0 N N N -16.358 -11.260 21.877 5.514 -2.931 1.243 H202 D0Z 61 D0Z H212 H22 H 0 0 N N N -16.048 -9.062 23.008 3.044 -3.080 2.489 H212 D0Z 62 D0Z H211 H23 H 0 0 N N N -17.505 -8.783 21.995 3.796 -1.534 1.987 H211 D0Z 63 D0Z H221 H24 H 0 0 N N N -15.256 -7.183 21.625 1.692 -1.455 0.814 H221 D0Z 64 D0Z H222 H25 H 0 0 N N N -16.220 -7.709 20.204 1.720 -3.218 0.478 H222 D0Z 65 D0Z H261 H26 H 0 0 N N N -11.410 -7.548 23.043 3.505 1.957 -0.494 H261 D0Z 66 D0Z H271 H27 H 0 0 N N N -11.874 -7.355 25.563 4.226 1.636 2.453 H271 D0Z 67 D0Z H272 H28 H 0 0 N N N -12.654 -6.163 24.469 3.991 3.199 1.635 H272 D0Z 68 D0Z H291 H29 H 0 0 N N N -14.978 -6.064 24.193 1.790 3.888 0.878 H291 D0Z 69 D0Z H301 H30 H 0 0 N N N -17.214 -6.591 25.110 -0.642 3.701 1.208 H301 D0Z 70 D0Z H321 H31 H 0 0 N N N -15.470 -9.550 27.658 -0.078 -0.044 3.190 H321 D0Z 71 D0Z H331 H32 H 0 0 N N N -13.235 -9.041 26.717 2.352 0.146 2.847 H331 D0Z 72 D0Z H051 H33 H 0 0 N N N -15.001 -2.930 13.372 -4.331 -0.358 1.490 H051 D0Z 73 D0Z H111 H34 H 0 0 N N N -13.766 2.349 14.688 -5.667 5.127 -2.423 H111 D0Z 74 D0Z H112 H35 H 0 0 N N N -12.852 1.370 15.622 -7.254 5.179 -1.928 H112 D0Z 75 D0Z H141 H37 H 0 0 N N N -12.989 -5.268 16.822 -1.297 -0.778 -1.998 H141 D0Z 76 D0Z H251 H38 H 0 0 N N N -14.295 -8.132 23.033 3.803 -0.393 1.214 H251 D0Z 77 D0Z H341 H39 H 0 0 N N N -17.648 -9.027 27.632 -2.318 1.261 1.684 H341 D0Z 78 D0Z H2 H40 H 0 1 N N N -10.498 -10.422 24.898 6.988 3.072 -0.213 H2 D0Z 79 D0Z H3 H41 H 0 1 N N N -15.399 -4.635 19.858 2.694 1.105 -3.621 H3 D0Z 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 D0Z O04 S02 DOUB N N 1 D0Z C01 S02 SING N N 2 D0Z S02 O03 DOUB N N 3 D0Z S02 N05 SING N N 4 D0Z N05 C06 SING N N 5 D0Z N11 C10 SING N N 6 D0Z O13 C12 DOUB N N 7 D0Z C06 C12 SING N N 8 D0Z C06 C07 SING N N 9 D0Z C10 C09 SING N N 10 D0Z C08 C09 SING N N 11 D0Z C08 C07 SING N N 12 D0Z C12 N14 SING N N 13 D0Z N14 C15 SING N N 14 D0Z C15 C16 SING N N 15 D0Z O40 C38 DOUB N N 16 D0Z C16 C38 SING N N 17 D0Z C16 C17 SING N N 18 D0Z C38 O39 SING N N 19 D0Z C17 C18 SING N N 20 D0Z C18 C19 SING N N 21 D0Z C18 C22 SING N N 22 D0Z C18 C23 SING N N 23 D0Z O24 C23 DOUB N N 24 D0Z C19 C20 SING N N 25 D0Z C22 C21 SING N N 26 D0Z C20 C21 SING N N 27 D0Z C23 N25 SING N N 28 D0Z N25 C26 SING N N 29 D0Z C26 C35 SING N N 30 D0Z C26 C27 SING N N 31 D0Z O37 C35 DOUB N N 32 D0Z C35 O36 SING N N 33 D0Z C27 C28 SING N N 34 D0Z C29 C28 DOUB Y N 35 D0Z C29 C30 SING Y N 36 D0Z C28 C33 SING Y N 37 D0Z C30 C31 DOUB Y N 38 D0Z C33 C32 DOUB Y N 39 D0Z C31 C32 SING Y N 40 D0Z C31 O34 SING N N 41 D0Z C01 H011 SING N N 42 D0Z C01 H012 SING N N 43 D0Z C01 H013 SING N N 44 D0Z C06 H061 SING N N 45 D0Z C07 H072 SING N N 46 D0Z C07 H071 SING N N 47 D0Z C08 H081 SING N N 48 D0Z C08 H082 SING N N 49 D0Z C09 H092 SING N N 50 D0Z C09 H091 SING N N 51 D0Z C10 H101 SING N N 52 D0Z C10 H102 SING N N 53 D0Z C15 H152 SING N N 54 D0Z C15 H151 SING N N 55 D0Z C16 H161 SING N N 56 D0Z C17 H172 SING N N 57 D0Z C17 H171 SING N N 58 D0Z C19 H191 SING N N 59 D0Z C19 H192 SING N N 60 D0Z C20 H201 SING N N 61 D0Z C20 H202 SING N N 62 D0Z C21 H212 SING N N 63 D0Z C21 H211 SING N N 64 D0Z C22 H221 SING N N 65 D0Z C22 H222 SING N N 66 D0Z C26 H261 SING N N 67 D0Z C27 H271 SING N N 68 D0Z C27 H272 SING N N 69 D0Z C29 H291 SING N N 70 D0Z C30 H301 SING N N 71 D0Z C32 H321 SING N N 72 D0Z C33 H331 SING N N 73 D0Z N05 H051 SING N N 74 D0Z N11 H111 SING N N 75 D0Z N11 H112 SING N N 76 D0Z N14 H141 SING N N 77 D0Z N25 H251 SING N N 78 D0Z O34 H341 SING N N 79 D0Z O36 H2 SING N N 80 D0Z O39 H3 SING N N 81 # 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 D0Z InChI InChI 1.03 "InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1" D0Z InChIKey InChI 1.03 LPUDGHQMOAHMMF-JBACZVJFSA-N D0Z SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O" D0Z SMILES CACTVS 3.385 "C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O" D0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O" D0Z SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)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 D0Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic 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 D0Z "Create component" 2017-12-15 EBI D0Z "Initial release" 2018-03-07 RCSB #