data_MID
# 
_chem_comp.id                                    MID 
_chem_comp.name                                  N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA-AMIDINOPHENYL-ALANYL-PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N5 O4 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                    2008-10-14 
_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                        521.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MID 
_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        1DWD 
_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 
MID N1   N1   N 0 1 N N N 33.473 12.286 22.011 -3.432 -0.501 -0.951 N1   MID 1  
MID C2   C2   C 0 1 N N N 33.690 11.116 21.167 -2.873 0.827  -0.667 C2   MID 2  
MID C3   C3   C 0 1 N N N 32.940 9.920  21.771 -3.965 1.878  -0.886 C3   MID 3  
MID C4   C4   C 0 1 N N N 33.331 9.715  23.265 -5.191 1.519  -0.043 C4   MID 4  
MID C5   C5   C 0 1 N N N 33.051 10.991 24.086 -5.735 0.158  -0.484 C5   MID 5  
MID C6   C6   C 0 1 N N N 33.756 12.198 23.456 -4.665 -0.910 -0.265 C6   MID 6  
MID N7   N7   N 0 1 N N N 31.506 14.248 23.138 -0.599 -0.491 -1.358 N7   MID 7  
MID C8   C8   C 0 1 N N R 32.793 14.539 22.486 -1.495 -0.951 -2.422 C8   MID 8  
MID C9   C9   C 0 1 N N N 32.978 13.472 21.462 -2.828 -1.327 -1.828 C9   MID 9  
MID O10  O10  O 0 1 N N N 32.744 13.595 20.255 -3.357 -2.373 -2.139 O10  MID 10 
MID C11  C11  C 0 1 N N N 32.722 15.891 21.790 -1.691 0.168  -3.445 C11  MID 11 
MID C12  C12  C 0 1 Y N N 32.676 16.947 22.807 -0.384 0.445  -4.143 C12  MID 12 
MID C13  C13  C 0 1 Y N N 33.838 17.468 23.309 -0.062 -0.240 -5.300 C13  MID 13 
MID C14  C14  C 0 1 Y N N 31.463 17.355 23.295 0.488  1.385  -3.623 C14  MID 14 
MID C15  C15  C 0 1 Y N N 33.780 18.485 24.280 1.132  0.008  -5.943 C15  MID 15 
MID C16  C16  C 0 1 Y N N 31.382 18.362 24.260 1.688  1.639  -4.254 C16  MID 16 
MID C17  C17  C 0 1 Y N N 32.545 18.928 24.748 2.016  0.954  -5.425 C17  MID 17 
MID N18  N18  N 0 1 N N N 29.985 13.739 26.306 1.344  -2.058 1.358  N18  MID 18 
MID C19  C19  C 0 1 N N N 30.046 13.740 24.883 0.877  -0.908 0.581  C19  MID 19 
MID C20  C20  C 0 1 N N N 31.408 14.033 24.473 -0.044 -1.381 -0.512 C20  MID 20 
MID O21  O21  O 0 1 N N N 32.378 14.117 25.235 -0.287 -2.564 -0.631 O21  MID 21 
MID S22  S22  S 0 1 N N N 29.341 12.438 27.058 2.377  -1.832 2.632  S22  MID 22 
MID O23  O23  O 0 1 N N N 28.363 11.839 26.182 2.492  -3.099 3.266  O23  MID 23 
MID O24  O24  O 0 1 N N N 29.062 12.809 28.435 3.460  -1.068 2.121  O24  MID 24 
MID C25  C25  C 0 1 Y N N 30.507 10.148 26.315 0.777  -1.357 4.796  C25  MID 25 
MID C26  C26  C 0 1 Y N N 30.640 11.263 27.135 1.561  -0.788 3.793  C26  MID 26 
MID C27  C27  C 0 1 Y N N 31.727 11.439 27.937 1.709  0.560  3.701  C27  MID 27 
MID C28  C28  C 0 1 Y N N 32.741 10.453 27.920 1.055  1.396  4.622  C28  MID 28 
MID C29  C29  C 0 1 Y N N 32.582 9.285  27.133 0.258  0.818  5.642  C29  MID 29 
MID C30  C30  C 0 1 Y N N 31.464 9.171  26.300 0.133  -0.580 5.709  C30  MID 30 
MID C31  C31  C 0 1 Y N N 33.893 10.593 28.702 1.180  2.794  4.556  C31  MID 31 
MID C32  C32  C 0 1 Y N N 34.852 9.585  28.681 0.536  3.572  5.469  C32  MID 32 
MID C33  C33  C 0 1 Y N N 34.690 8.415  27.878 -0.246 3.003  6.471  C33  MID 33 
MID C34  C34  C 0 1 Y N N 33.568 8.267  27.118 -0.390 1.653  6.567  C34  MID 34 
MID C35  C35  C 0 1 N N N 32.475 19.965 25.786 3.300  1.227  -6.110 C35  MID 35 
MID N36  N36  N 0 1 N N N 31.296 20.429 26.237 3.606  0.582  -7.200 N36  MID 36 
MID N37  N37  N 0 1 N N N 33.531 20.749 26.044 4.171  2.162  -5.596 N37  MID 37 
MID H21  1H2  H 0 1 N N N 33.409 11.300 20.103 -2.530 0.866  0.366  H21  MID 38 
MID H22  2H2  H 0 1 N N N 34.772 10.902 21.007 -2.037 1.023  -1.339 H22  MID 39 
MID H31A 1H3  H 0 0 N N N 31.836 10.019 21.644 -3.593 2.858  -0.587 H31A MID 40 
MID H32A 2H3  H 0 0 N N N 33.096 8.991  21.173 -4.243 1.900  -1.940 H32A MID 41 
MID H41  1H4  H 0 1 N N N 32.826 8.823  23.704 -4.907 1.472  1.008  H41  MID 42 
MID H42  2H4  H 0 1 N N N 34.389 9.379  23.372 -5.960 2.278  -0.178 H42  MID 43 
MID H51  1H5  H 0 1 N N N 31.958 11.169 24.215 -6.621 -0.086 0.100  H51  MID 44 
MID H52  2H5  H 0 1 N N N 33.326 10.863 25.158 -5.995 0.196  -1.542 H52  MID 45 
MID H61  1H6  H 0 1 N N N 34.852 12.184 23.659 -5.011 -1.861 -0.669 H61  MID 46 
MID H62  2H6  H 0 1 N N N 33.496 13.145 23.983 -4.466 -1.014 0.801  H62  MID 47 
MID HN7  HN7  H 0 1 N N N 30.622 14.191 22.630 -0.405 0.454  -1.263 HN7  MID 48 
MID H8   H8   H 0 1 N N N 33.629 14.565 23.222 -1.059 -1.820 -2.914 H8   MID 49 
MID H111 1H11 H 0 0 N N N 33.552 16.038 21.061 -2.029 1.071  -2.935 H111 MID 50 
MID H112 2H11 H 0 0 N N N 31.871 15.955 21.071 -2.437 -0.135 -4.179 H112 MID 51 
MID H13  H13  H 0 1 N N N 34.800 17.076 22.939 -0.747 -0.973 -5.700 H13  MID 52 
MID H14  H14  H 0 1 N N N 30.549 16.871 22.910 0.231  1.917  -2.719 H14  MID 53 
MID H15  H15  H 0 1 N N N 34.705 18.936 24.675 1.382  -0.527 -6.847 H15  MID 54 
MID H16  H16  H 0 1 N N N 30.404 18.708 24.634 2.369  2.372  -3.848 H16  MID 55 
MID H18  H18  H 0 1 N N N 29.495 14.577 26.617 1.049  -2.952 1.126  H18  MID 56 
MID H191 1H19 H 0 0 N N N 29.662 12.791 24.439 1.732  -0.396 0.139  H191 MID 57 
MID H192 2H19 H 0 0 N N N 29.304 14.435 24.425 0.341  -0.221 1.236  H192 MID 58 
MID H25  H25  H 0 1 N N N 29.624 10.036 25.663 0.679  -2.432 4.849  H25  MID 59 
MID H27  H27  H 0 1 N N N 31.783 12.339 28.571 2.323  0.987  2.922  H27  MID 60 
MID H30  H30  H 0 1 N N N 31.336 8.306  25.627 -0.470 -1.035 6.480  H30  MID 61 
MID H31  H31  H 0 1 N N N 34.043 11.488 29.328 1.783  3.249  3.784  H31  MID 62 
MID H32  H32  H 0 1 N N N 35.750 9.714  29.307 0.634  4.646  5.415  H32  MID 63 
MID H33  H33  H 0 1 N N N 35.444 7.611  27.844 -0.746 3.643  7.183  H33  MID 64 
MID H34  H34  H 0 1 N N N 33.461 7.352  26.510 -1.001 1.226  7.349  H34  MID 65 
MID H36  H36  H 0 1 N N N 31.153 21.379 25.894 2.992  -0.075 -7.562 H36  MID 66 
MID H371 1H37 H 0 0 N N N 33.482 21.469 26.764 5.012  2.340  -6.045 H371 MID 67 
MID H372 2H37 H 0 0 N N N 33.819 21.191 25.171 3.942  2.645  -4.786 H372 MID 68 
# 
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 
MID N1  C2   SING N N 1  
MID N1  C6   SING N N 2  
MID N1  C9   SING N N 3  
MID C2  C3   SING N N 4  
MID C2  H21  SING N N 5  
MID C2  H22  SING N N 6  
MID C3  C4   SING N N 7  
MID C3  H31A SING N N 8  
MID C3  H32A SING N N 9  
MID C4  C5   SING N N 10 
MID C4  H41  SING N N 11 
MID C4  H42  SING N N 12 
MID C5  C6   SING N N 13 
MID C5  H51  SING N N 14 
MID C5  H52  SING N N 15 
MID C6  H61  SING N N 16 
MID C6  H62  SING N N 17 
MID N7  C8   SING N N 18 
MID N7  C20  SING N N 19 
MID N7  HN7  SING N N 20 
MID C8  C9   SING N N 21 
MID C8  C11  SING N N 22 
MID C8  H8   SING N N 23 
MID C9  O10  DOUB N N 24 
MID C11 C12  SING N N 25 
MID C11 H111 SING N N 26 
MID C11 H112 SING N N 27 
MID C12 C13  DOUB Y N 28 
MID C12 C14  SING Y N 29 
MID C13 C15  SING Y N 30 
MID C13 H13  SING N N 31 
MID C14 C16  DOUB Y N 32 
MID C14 H14  SING N N 33 
MID C15 C17  DOUB Y N 34 
MID C15 H15  SING N N 35 
MID C16 C17  SING Y N 36 
MID C16 H16  SING N N 37 
MID C17 C35  SING N N 38 
MID N18 C19  SING N N 39 
MID N18 S22  SING N N 40 
MID N18 H18  SING N N 41 
MID C19 C20  SING N N 42 
MID C19 H191 SING N N 43 
MID C19 H192 SING N N 44 
MID C20 O21  DOUB N N 45 
MID S22 O23  DOUB N N 46 
MID S22 O24  DOUB N N 47 
MID S22 C26  SING N N 48 
MID C25 C26  DOUB Y N 49 
MID C25 C30  SING Y N 50 
MID C25 H25  SING N N 51 
MID C26 C27  SING Y N 52 
MID C27 C28  DOUB Y N 53 
MID C27 H27  SING N N 54 
MID C28 C29  SING Y N 55 
MID C28 C31  SING Y N 56 
MID C29 C30  DOUB Y N 57 
MID C29 C34  SING Y N 58 
MID C30 H30  SING N N 59 
MID C31 C32  DOUB Y N 60 
MID C31 H31  SING N N 61 
MID C32 C33  SING Y N 62 
MID C32 H32  SING N N 63 
MID C33 C34  DOUB Y N 64 
MID C33 H33  SING N N 65 
MID C34 H34  SING N N 66 
MID C35 N36  DOUB N N 67 
MID C35 N37  SING N N 68 
MID N36 H36  SING N N 69 
MID N37 H371 SING N N 70 
MID N37 H372 SING N N 71 
# 
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 
MID SMILES           ACDLabs              10.04 O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)c3cc2ccccc2cc3)Cc4ccc(C(=[N@H])N)cc4 
MID InChI            InChI                1.02b 
InChI=1/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1/f/h28,31H,29H2 
MID InChIKey         InChI                1.02b XXTWZTPVNIYSJZ-OLAAITQDDX 
MID SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(C[C@@H](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 
MID SMILES           CACTVS               3.341 NC(=N)c1ccc(C[CH](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 
MID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)NCC(=O)N[C@H](Cc3ccc(cc3)C(=N)N)C(=O)N4CCCCC4 
MID SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)NCC(=O)NC(Cc3ccc(cc3)C(=N)N)C(=O)N4CCCCC4 
# 
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 
MID "SYSTEMATIC NAME" ACDLabs              10.04 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine                                   
MID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]-2-(naphthalen-2-ylsulfonylamino)ethanamide 
# 
