data_M32
# 
_chem_comp.id                                    M32 
_chem_comp.name                                  "N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Cl N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-25 
_chem_comp.pdbx_modified_date                    2012-04-20 
_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                        493.019 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M32 
_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        3RMM 
_chem_comp.pdbx_subcomponent_list                "PMS DAL PRO 00T" 
_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 
M32 C7   C7   C  0 1 N N N 16.457 -17.911 22.566 -5.727  0.050  0.666  C    PMS 1  
M32 S8   S8   S  0 1 N N N 15.828 -16.383 22.296 -4.438  1.108  -0.048 S    PMS 2  
M32 C6   C6   C  0 1 Y N N 16.113 -18.406 23.953 -6.987  0.172  -0.153 C1   PMS 3  
M32 C1   C1   C  0 1 Y N N 17.046 -18.274 24.974 -7.202  -0.680 -1.219 C2   PMS 4  
M32 C2   C2   C  0 1 Y N N 16.752 -18.719 26.257 -8.358  -0.569 -1.970 C3   PMS 5  
M32 C30  C30  C  0 1 Y N N 15.517 -19.301 26.518 -9.298  0.394  -1.653 C4   PMS 6  
M32 C4   C4   C  0 1 Y N N 14.584 -19.437 25.497 -9.082  1.245  -0.586 C5   PMS 7  
M32 C5   C5   C  0 1 Y N N 14.878 -18.989 24.213 -7.926  1.135  0.164  C6   PMS 8  
M32 O13  O13  O  0 1 N N N 16.227 -15.962 20.985 -4.021  0.604  -1.310 O2S  PMS 9  
M32 O14  O14  O  0 1 N N N 14.395 -16.425 22.341 -4.769  2.480  0.119  O1S  PMS 10 
M32 N9   N9   N  0 1 N N N 16.407 -15.386 23.413 -3.125  0.882  0.936  N    DAL 11 
M32 C10  C10  C  0 1 N N R 17.565 -14.561 23.153 -2.481  -0.432 1.007  CA   DAL 12 
M32 C33  C33  C  0 1 N N N 18.254 -14.231 24.474 -3.047  -1.214 2.194  CB   DAL 13 
M32 C11  C11  C  0 1 N N N 17.165 -13.278 22.482 -0.995  -0.254 1.185  C    DAL 14 
M32 O15  O15  O  0 1 N N N 16.142 -12.710 22.848 -0.521  0.860  1.246  O    DAL 15 
M32 N12  N12  N  0 1 N N N 17.960 -12.821 21.520 -0.193  -1.334 1.276  N    PRO 16 
M32 C16  C16  C  0 1 N N S 17.634 -11.576 20.820 1.266   -1.304 1.450  CA   PRO 17 
M32 C17  C17  C  0 1 N N N 16.180 -11.471 20.446 1.905   -0.571 0.299  C    PRO 18 
M32 O18  O18  O  0 1 N N N 15.570 -12.405 19.936 1.215   -0.113 -0.587 O    PRO 19 
M32 C21  C21  C  0 1 N N N 18.531 -11.609 19.585 1.754   -2.768 1.475  CB   PRO 20 
M32 C22  C22  C  0 1 N N N 19.727 -12.460 19.988 0.613   -3.527 0.747  CG   PRO 21 
M32 C23  C23  C  0 1 N N N 19.187 -13.446 21.013 -0.635  -2.739 1.223  CD   PRO 22 
M32 N19  N19  N  0 1 N N N 15.569 -10.313 20.728 3.244   -0.424 0.254  N19  00T 23 
M32 C20  C20  C  0 1 N N N 14.168 -10.088 20.395 3.865   0.289  -0.865 C10  00T 24 
M32 C24  C24  C  0 1 Y N N 13.260 -10.086 21.601 5.360   0.314  -0.677 C6   00T 25 
M32 C25  C25  C  0 1 Y N N 12.469 -11.181 21.897 6.117   -0.795 -1.009 C5   00T 26 
M32 C26  C26  C  0 1 N N N 12.519 -12.426 21.038 5.446   -2.027 -1.558 C32  00T 27 
M32 N32  N32  N  0 1 N N N 13.247 -13.468 21.761 5.165   -1.837 -2.987 N33  00T 28 
M32 C27  C27  C  0 1 Y N N 11.620 -11.167 22.999 7.488   -0.773 -0.837 C4   00T 29 
M32 C28  C28  C  0 1 Y N N 11.552 -10.035 23.808 8.104   0.357  -0.333 C3   00T 30 
M32 C29  C29  C  0 1 Y N N 12.358 -8.943  23.502 7.347   1.467  -0.001 C2   00T 31 
M32 CL3  CL3  CL 0 0 N N N 12.301 -7.490  24.540 8.120   2.886  0.633  CL1  00T 32 
M32 C31  C31  C  0 1 Y N N 13.212 -8.954  22.407 5.976   1.447  -0.179 C7   00T 33 
M32 H7   H7   H  0 1 N N N 17.551 -17.869 22.464 -5.928  0.363  1.690  H2A  PMS 34 
M32 H7A  H7A  H  0 1 N N N 16.036 -18.606 21.825 -5.390  -0.986 0.662  H1   PMS 35 
M32 H1   H1   H  0 1 N N N 18.006 -17.823 24.769 -6.470  -1.436 -1.464 H2   PMS 36 
M32 H2   H2   H  0 1 N N N 17.480 -18.613 27.048 -8.527  -1.235 -2.804 H3   PMS 37 
M32 H30  H30  H  0 1 N N N 15.283 -19.647 27.514 -10.201 0.481  -2.240 H4   PMS 38 
M32 H4   H4   H  0 1 N N N 13.626 -19.893 25.701 -9.817  1.997  -0.338 H5   PMS 39 
M32 H5   H5   H  0 1 N N N 14.150 -19.094 23.422 -7.758  1.800  0.998  H6   PMS 40 
M32 HN9  HN9  H  0 1 N N N 15.663 -14.751 23.621 -2.783  1.619  1.465  H    DAL 41 
M32 H10  H10  H  0 1 N N N 18.247 -15.114 22.490 -2.673  -0.981 0.085  HA   DAL 42 
M32 H33  H33  H  0 1 N N N 19.136 -13.603 24.281 -2.855  -0.665 3.115  HB1  DAL 43 
M32 H33A H33A H  0 0 N N N 17.554 -13.689 25.127 -4.122  -1.343 2.065  HB2  DAL 44 
M32 H33B H33B H  0 0 N N N 18.568 -15.163 24.966 -2.568  -2.192 2.247  HB3  DAL 45 
M32 H16  H16  H  0 1 N N N 17.805 -10.695 21.457 1.518   -0.811 2.389  HA   PRO 46 
M32 H21  H21  H  0 1 N N N 18.004 -12.052 18.727 2.693   -2.871 0.932  HB2  PRO 47 
M32 H21A H21A H  0 0 N N N 18.847 -10.595 19.301 1.859   -3.122 2.500  HB3  PRO 48 
M32 H22  H22  H  0 1 N N N 20.145 -12.987 19.118 0.730   -3.464 -0.335 HG2  PRO 49 
M32 H22A H22A H  0 0 N N N 20.523 -11.838 20.423 0.565   -4.566 1.073  HG3  PRO 50 
M32 H23  H23  H  0 1 N N N 19.912 -13.611 21.824 -0.945  -3.076 2.212  HD2  PRO 51 
M32 H23A H23A H  0 0 N N N 18.973 -14.421 20.550 -1.451  -2.854 0.509  HD3  PRO 52 
M32 HN19 HN19 H  0 0 N N N 16.087 -9.585  21.178 3.796   -0.790 0.962  HN19 00T 53 
M32 H20  H20  H  0 1 N N N 14.085 -9.109  19.901 3.625   -0.219 -1.799 H10  00T 54 
M32 H20A H20A H  0 0 N N N 13.842 -10.893 19.720 3.487   1.311  -0.900 H10A 00T 55 
M32 H26  H26  H  0 1 N N N 11.496 -12.769 20.823 6.103   -2.887 -1.428 H32  00T 56 
M32 H26A H26A H  0 0 N N N 13.033 -12.203 20.091 4.511   -2.201 -1.025 H32A 00T 57 
M32 HN32 HN32 H  0 0 N N N 13.286 -14.296 21.202 6.008   -1.610 -3.494 HN33 00T 58 
M32 HN3A HN3A H  0 0 N N N 14.176 -13.152 21.955 4.715   -2.650 -3.379 HN3A 00T 59 
M32 H27  H27  H  0 1 N N N 11.015 -12.032 23.227 8.079   -1.639 -1.097 H4   00T 60 
M32 H28  H28  H  0 1 N N N 10.886 -10.006 24.657 9.175   0.373  -0.198 H3   00T 61 
M32 H31  H31  H  0 1 N N N 13.830 -8.096  22.185 5.385   2.314  0.076  H7   00T 62 
# 
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 
M32 C1  C2   DOUB Y N 1  
M32 C1  C6   SING Y N 2  
M32 C2  C30  SING Y N 3  
M32 CL3 C29  SING N N 4  
M32 C4  C5   SING Y N 5  
M32 C4  C30  DOUB Y N 6  
M32 C5  C6   DOUB Y N 7  
M32 C6  C7   SING N N 8  
M32 C7  S8   SING N N 9  
M32 S8  N9   SING N N 10 
M32 S8  O13  DOUB N N 11 
M32 S8  O14  DOUB N N 12 
M32 N9  C10  SING N N 13 
M32 C10 C11  SING N N 14 
M32 C10 C33  SING N N 15 
M32 C11 N12  SING N N 16 
M32 C11 O15  DOUB N N 17 
M32 N12 C16  SING N N 18 
M32 N12 C23  SING N N 19 
M32 C16 C17  SING N N 20 
M32 C16 C21  SING N N 21 
M32 C17 O18  DOUB N N 22 
M32 C17 N19  SING N N 23 
M32 N19 C20  SING N N 24 
M32 C20 C24  SING N N 25 
M32 C21 C22  SING N N 26 
M32 C22 C23  SING N N 27 
M32 C24 C25  DOUB Y N 28 
M32 C24 C31  SING Y N 29 
M32 C25 C26  SING N N 30 
M32 C25 C27  SING Y N 31 
M32 C26 N32  SING N N 32 
M32 C27 C28  DOUB Y N 33 
M32 C28 C29  SING Y N 34 
M32 C29 C31  DOUB Y N 35 
M32 C1  H1   SING N N 36 
M32 C2  H2   SING N N 37 
M32 C4  H4   SING N N 38 
M32 C5  H5   SING N N 39 
M32 C7  H7   SING N N 40 
M32 C7  H7A  SING N N 41 
M32 N9  HN9  SING N N 42 
M32 C10 H10  SING N N 43 
M32 C16 H16  SING N N 44 
M32 N19 HN19 SING N N 45 
M32 C20 H20  SING N N 46 
M32 C20 H20A SING N N 47 
M32 C21 H21  SING N N 48 
M32 C21 H21A SING N N 49 
M32 C22 H22  SING N N 50 
M32 C22 H22A SING N N 51 
M32 C23 H23  SING N N 52 
M32 C23 H23A SING N N 53 
M32 C26 H26  SING N N 54 
M32 C26 H26A SING N N 55 
M32 C27 H27  SING N N 56 
M32 C28 H28  SING N N 57 
M32 C30 H30  SING N N 58 
M32 C31 H31  SING N N 59 
M32 N32 HN32 SING N N 60 
M32 N32 HN3A SING N N 61 
M32 C33 H33  SING N N 62 
M32 C33 H33A SING N N 63 
M32 C33 H33B SING N N 64 
# 
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 
M32 SMILES           ACDLabs              12.01 "O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3"                                                                                                                                           
M32 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN"                                                                                                                                  
M32 SMILES           CACTVS               3.370 "C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN"                                                                                                                                     
M32 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3"                                                                                                                                     
M32 SMILES           "OpenEye OEToolkits" 1.7.2 "CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3"                                                                                                                                             
M32 InChI            InChI                1.03  "InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1" 
M32 InChIKey         InChI                1.03  MAUGNQAVJWFOOZ-IERDGZPVSA-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 
M32 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide"                                                   
M32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M32 "Create component"     2011-04-25 PDBJ 
M32 "Modify aromatic_flag" 2011-06-04 RCSB 
M32 "Modify descriptor"    2011-06-04 RCSB 
# 
