data_YDP # _chem_comp.id YDP _chem_comp.name "(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-22 _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 603.753 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YDP _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 2ZGA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 YDP N1 N1 N 0 1 N N N -2.464 -20.251 18.014 5.515 -0.179 2.099 N1 YDP 1 YDP C5 C5 C 0 1 Y N N -3.976 -17.994 16.836 3.056 1.821 0.170 C5 YDP 2 YDP C6 C6 C 0 1 Y N N -4.201 -19.327 16.468 3.598 1.052 1.201 C6 YDP 3 YDP C8 C8 C 0 1 N N N -3.400 -20.477 17.058 5.021 0.653 1.161 C8 YDP 4 YDP C10 C10 C 0 1 N N N -8.397 -17.214 19.847 -1.534 3.604 -2.639 C10 YDP 5 YDP C20 C20 C 0 1 Y N N -4.687 -16.937 16.255 1.727 2.190 0.214 C20 YDP 6 YDP C24 C24 C 0 1 N N S -9.019 -17.049 14.020 -2.286 0.051 1.098 C24 YDP 7 YDP C27 C27 C 0 1 Y N N -5.666 -17.223 15.303 0.933 1.799 1.277 C27 YDP 8 YDP C18 C18 C 0 1 Y N N -5.908 -18.551 14.948 1.463 1.036 2.302 C18 YDP 9 YDP C2 C2 C 0 1 Y N N -5.190 -19.607 15.524 2.790 0.661 2.270 C2 YDP 10 YDP S9 S9 S 0 1 N N N -6.607 -15.920 14.544 -0.763 2.275 1.325 S9 YDP 11 YDP O40 O40 O 0 1 N N N -6.179 -14.688 15.171 -0.854 3.508 0.624 O40 YDP 12 YDP N32 N32 N 0 1 N N N -8.240 -16.258 14.990 -1.609 1.166 0.432 N32 YDP 13 YDP C33 C33 C 0 1 N N N -8.736 -15.723 16.258 -1.680 1.300 -1.026 C33 YDP 14 YDP C34 C34 C 0 1 N N N -8.577 -16.602 17.471 -2.940 2.038 -1.401 C34 YDP 15 YDP C35 C35 C 0 1 N N N -8.511 -16.179 18.748 -2.872 3.110 -2.151 C35 YDP 16 YDP C11 C11 C 0 1 N N N -8.559 -14.738 19.193 -4.131 3.848 -2.526 C11 YDP 17 YDP C25 C25 C 0 1 N N N -9.590 -18.391 14.534 -3.420 0.575 1.998 C25 YDP 18 YDP N22 N22 N 0 1 N N N -10.783 -18.677 13.717 -4.685 0.019 1.469 N22 YDP 19 YDP O11 O11 O 0 1 N N N -6.519 -16.152 13.115 -1.188 2.112 2.671 O11 YDP 20 YDP O2 O2 O 0 1 N N N -3.690 -21.618 16.743 5.746 1.076 0.282 O2 YDP 21 YDP N2 N2 N 0 1 N N N -16.306 -12.259 9.420 4.387 0.647 -2.528 N2 YDP 22 YDP C3 C3 C 0 1 Y N N -14.385 -14.298 11.910 2.361 -2.263 -1.431 C3 YDP 23 YDP O3 O3 O 0 1 N N N -16.877 -14.005 10.691 4.972 -1.295 -1.623 O3 YDP 24 YDP C7 C7 C 0 1 Y N N -13.595 -12.440 10.598 1.656 -0.173 -2.411 C7 YDP 25 YDP C4 C4 C 0 1 Y N N -14.637 -13.302 10.966 2.677 -1.008 -1.954 C4 YDP 26 YDP C9 C9 C 0 1 N N N -16.034 -13.183 10.376 4.086 -0.565 -2.023 C9 YDP 27 YDP S10 S10 S 0 1 N N N -10.484 -13.682 12.890 -1.641 -2.365 -1.743 S10 YDP 28 YDP C12 C12 C 0 1 N N N -10.709 -15.879 7.587 -1.880 -2.471 3.659 C12 YDP 29 YDP C13 C13 C 0 1 N N N -8.484 -14.781 8.241 0.683 -1.984 3.590 C13 YDP 30 YDP O12 O12 O 0 1 N N N -10.729 -13.722 14.319 -2.374 -1.508 -2.608 O12 YDP 31 YDP C19 C19 C 0 1 Y N N -13.112 -14.392 12.486 1.044 -2.670 -1.370 C19 YDP 32 YDP C21 C21 C 0 1 Y N N -12.324 -12.528 11.179 0.344 -0.592 -2.344 C21 YDP 33 YDP C23 C23 C 0 1 N N S -10.255 -16.335 13.414 -2.982 -0.855 0.057 C23 YDP 34 YDP C26 C26 C 0 1 N N N -11.132 -17.501 12.900 -4.312 -1.230 0.757 C26 YDP 35 YDP C28 C28 C 0 1 Y N N -12.083 -13.518 12.131 0.038 -1.837 -1.825 C28 YDP 36 YDP N36 N36 N 0 1 N N N -9.960 -15.265 12.444 -2.180 -2.052 -0.208 N36 YDP 37 YDP C37 C37 C 0 1 N N N -9.249 -15.427 11.176 -1.853 -2.972 0.884 C37 YDP 38 YDP C38 C38 C 0 1 N N N -10.089 -15.729 9.963 -0.601 -2.502 1.579 C38 YDP 39 YDP C39 C39 C 0 1 N N N -9.756 -15.460 8.686 -0.600 -2.328 2.878 C39 YDP 40 YDP O41 O41 O 0 1 N N N -9.631 -12.695 12.263 -1.625 -3.779 -1.882 O41 YDP 41 YDP HN1 HN1 H 0 1 N N N -2.443 -19.269 18.201 4.956 -0.459 2.841 HN1 YDP 42 YDP HN1A HN1A H 0 0 N N N -1.895 -20.945 18.454 6.427 -0.502 2.030 HN1A YDP 43 YDP H5 H5 H 0 1 N N N -3.233 -17.776 17.589 3.677 2.131 -0.658 H5 YDP 44 YDP H10 H10 H 0 1 N N N -8.369 -18.220 19.403 -1.059 2.830 -3.242 H10 YDP 45 YDP H10A H10A H 0 0 N N N -7.474 -17.041 20.419 -1.677 4.500 -3.245 H10A YDP 46 YDP H10B H10B H 0 0 N N N -9.265 -17.133 20.518 -0.900 3.841 -1.785 H10B YDP 47 YDP H20 H20 H 0 1 N N N -4.481 -15.916 16.539 1.307 2.786 -0.583 H20 YDP 48 YDP H24 H24 H 0 1 N N N -8.226 -17.210 13.275 -1.572 -0.526 1.687 H24 YDP 49 YDP H18 H18 H 0 1 N N N -6.667 -18.770 14.212 0.838 0.735 3.129 H18 YDP 50 YDP H2 H2 H 0 1 N N N -5.400 -20.628 15.240 3.204 0.065 3.071 H2 YDP 51 YDP H33 H33 H 0 1 N N N -8.182 -14.793 16.456 -0.813 1.856 -1.382 H33 YDP 52 YDP H33A H33A H 0 0 N N N -9.821 -15.604 16.122 -1.690 0.310 -1.482 H33A YDP 53 YDP H34 H34 H 0 1 N N N -8.510 -17.667 17.302 -3.898 1.684 -1.051 H34 YDP 54 YDP H11 H11 H 0 1 N N N -8.571 -14.693 20.292 -4.525 3.443 -3.458 H11 YDP 55 YDP H11A H11A H 0 0 N N N -7.673 -14.208 18.814 -4.871 3.729 -1.736 H11A YDP 56 YDP H11B H11B H 0 0 N N N -9.469 -14.262 18.797 -3.906 4.906 -2.657 H11B YDP 57 YDP H25 H25 H 0 1 N N N -8.846 -19.194 14.423 -3.267 0.238 3.023 H25 YDP 58 YDP H25A H25A H 0 0 N N N -9.846 -18.331 15.602 -3.450 1.664 1.962 H25A YDP 59 YDP HN22 HN22 H 0 0 N N N -10.592 -19.452 13.115 -5.336 -0.172 2.216 HN22 YDP 60 YDP HN2 HN2 H 0 1 N N N -17.231 -12.360 9.054 5.312 0.938 -2.573 HN2 YDP 61 YDP HN2A HN2A H 0 0 N N N -15.658 -11.560 9.118 3.680 1.230 -2.846 HN2A YDP 62 YDP H3 H3 H 0 1 N N N -15.164 -14.990 12.194 3.146 -2.916 -1.080 H3 YDP 63 YDP H7 H7 H 0 1 N N N -13.777 -11.687 9.846 1.894 0.800 -2.817 H7 YDP 64 YDP H12 H12 H 0 1 N N N -11.724 -15.981 8.000 -1.683 -2.291 4.716 H12 YDP 65 YDP H12A H12A H 0 0 N N N -10.711 -15.117 6.793 -2.609 -1.746 3.297 H12A YDP 66 YDP H12B H12B H 0 0 N N N -10.385 -16.844 7.169 -2.274 -3.478 3.529 H12B YDP 67 YDP H13 H13 H 0 1 N N N -8.517 -14.616 7.154 1.215 -2.902 3.842 H13 YDP 68 YDP H13A H13A H 0 0 N N N -8.385 -13.814 8.756 1.307 -1.370 2.940 H13A YDP 69 YDP H13B H13B H 0 0 N N N -7.622 -15.418 8.489 0.456 -1.433 4.502 H13B YDP 70 YDP H19 H19 H 0 1 N N N -12.922 -15.159 13.222 0.799 -3.641 -0.966 H19 YDP 71 YDP H21 H21 H 0 1 N N N -11.542 -11.840 10.894 -0.447 0.054 -2.697 H21 YDP 72 YDP H23 H23 H 0 1 N N N -10.790 -15.728 14.159 -3.173 -0.306 -0.865 H23 YDP 73 YDP H26 H26 H 0 1 N N N -10.928 -17.696 11.837 -4.157 -2.045 1.465 H26 YDP 74 YDP H26A H26A H 0 0 N N N -12.202 -17.261 12.986 -5.072 -1.496 0.023 H26A YDP 75 YDP H37 H37 H 0 1 N N N -8.721 -14.483 10.978 -2.678 -2.996 1.597 H37 YDP 76 YDP H37A H37A H 0 0 N N N -8.603 -16.307 11.312 -1.692 -3.972 0.481 H37A YDP 77 YDP H38 H38 H 0 1 N N N -11.044 -16.204 10.132 0.294 -2.310 1.007 H38 YDP 78 # 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 YDP N1 C8 SING N N 1 YDP C5 C6 DOUB Y N 2 YDP C5 C20 SING Y N 3 YDP C6 C8 SING N N 4 YDP C6 C2 SING Y N 5 YDP C8 O2 DOUB N N 6 YDP C10 C35 SING N N 7 YDP C20 C27 DOUB Y N 8 YDP C24 N32 SING N N 9 YDP C24 C25 SING N N 10 YDP C24 C23 SING N N 11 YDP C27 C18 SING Y N 12 YDP C27 S9 SING N N 13 YDP C18 C2 DOUB Y N 14 YDP S9 O40 DOUB N N 15 YDP S9 N32 SING N N 16 YDP S9 O11 DOUB N N 17 YDP N32 C33 SING N N 18 YDP C33 C34 SING N N 19 YDP C34 C35 DOUB N N 20 YDP C35 C11 SING N N 21 YDP C25 N22 SING N N 22 YDP N22 C26 SING N N 23 YDP N2 C9 SING N N 24 YDP C3 C4 DOUB Y N 25 YDP C3 C19 SING Y N 26 YDP O3 C9 DOUB N N 27 YDP C7 C4 SING Y N 28 YDP C7 C21 DOUB Y N 29 YDP C4 C9 SING N N 30 YDP S10 O12 DOUB N N 31 YDP S10 C28 SING N N 32 YDP S10 N36 SING N N 33 YDP S10 O41 DOUB N N 34 YDP C12 C39 SING N N 35 YDP C13 C39 SING N N 36 YDP C19 C28 DOUB Y N 37 YDP C21 C28 SING Y N 38 YDP C23 C26 SING N N 39 YDP C23 N36 SING N N 40 YDP N36 C37 SING N N 41 YDP C37 C38 SING N N 42 YDP C38 C39 DOUB N N 43 YDP N1 HN1 SING N N 44 YDP N1 HN1A SING N N 45 YDP C5 H5 SING N N 46 YDP C10 H10 SING N N 47 YDP C10 H10A SING N N 48 YDP C10 H10B SING N N 49 YDP C20 H20 SING N N 50 YDP C24 H24 SING N N 51 YDP C18 H18 SING N N 52 YDP C2 H2 SING N N 53 YDP C33 H33 SING N N 54 YDP C33 H33A SING N N 55 YDP C34 H34 SING N N 56 YDP C11 H11 SING N N 57 YDP C11 H11A SING N N 58 YDP C11 H11B SING N N 59 YDP C25 H25 SING N N 60 YDP C25 H25A SING N N 61 YDP N22 HN22 SING N N 62 YDP N2 HN2 SING N N 63 YDP N2 HN2A SING N N 64 YDP C3 H3 SING N N 65 YDP C7 H7 SING N N 66 YDP C12 H12 SING N N 67 YDP C12 H12A SING N N 68 YDP C12 H12B SING N N 69 YDP C13 H13 SING N N 70 YDP C13 H13A SING N N 71 YDP C13 H13B SING N N 72 YDP C19 H19 SING N N 73 YDP C21 H21 SING N N 74 YDP C23 H23 SING N N 75 YDP C26 H26 SING N N 76 YDP C26 H26A SING N N 77 YDP C37 H37 SING N N 78 YDP C37 H37A SING N N 79 YDP C38 H38 SING N N 80 # 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 YDP SMILES ACDLabs 10.04 "O=S(=O)(N(C2C(N(C\C=C(/C)C)S(=O)(=O)c1ccc(C(=O)N)cc1)CNC2)C\C=C(/C)C)c3ccc(C(=O)N)cc3" YDP SMILES_CANONICAL CACTVS 3.341 "CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=O" YDP SMILES CACTVS 3.341 "CC(C)=CCN([CH]1CNC[CH]1N(CC=C(C)C)[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=O" YDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C" YDP SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCN(C1CNCC1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C" YDP InChI InChI 1.03 "InChI=1S/C28H37N5O6S2/c1-19(2)13-15-32(40(36,37)23-9-5-21(6-10-23)27(29)34)25-17-31-18-26(25)33(16-14-20(3)4)41(38,39)24-11-7-22(8-12-24)28(30)35/h5-14,25-26,31H,15-18H2,1-4H3,(H2,29,34)(H2,30,35)/t25-,26-/m0/s1" YDP InChIKey InChI 1.03 SNNQNFFJBMXSFD-UIOOFZCWSA-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 YDP "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(3-methylbut-2-en-1-yl)sulfamoyl]}dibenzamide" YDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-(3-methylbut-2-enyl)amino]pyrrolidin-3-yl]-(3-methylbut-2-enyl)sulfamoyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YDP "Create component" 2008-01-22 PDBJ YDP "Modify aromatic_flag" 2011-06-04 RCSB YDP "Modify descriptor" 2011-06-04 RCSB #