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                    2009-01-30 
_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 N N 2  
YDP C5  C20  SING N N 3  
YDP C6  C8   SING Y 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 N 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 Y N 20 
YDP C35 C11  SING N N 21 
YDP C25 N22  SING Y N 22 
YDP N22 C26  SING N N 23 
YDP N2  C9   SING N N 24 
YDP C3  C4   DOUB N N 25 
YDP C3  C19  SING N N 26 
YDP O3  C9   DOUB N N 27 
YDP C7  C4   SING N N 28 
YDP C7  C21  DOUB N 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 N N 37 
YDP C21 C28  SING N 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 Y N 46 
YDP C10 H10  SING Y N 47 
YDP C10 H10A SING N N 48 
YDP C10 H10B SING N N 49 
YDP C20 H20  SING Y N 50 
YDP C24 H24  SING Y 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 Y N 66 
YDP C12 H12  SING N N 67 
YDP C12 H12A SING Y 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 InChI            InChI                1.02b 
InChI=1/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/f/h29-30H2 
YDP InChIKey         InChI                1.02b SNNQNFFJBMXSFD-DMSJTRHLDC 
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 
# 
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 
# 
