data_XMC
# 
_chem_comp.id                                    XMC 
_chem_comp.name                                  4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 Cl N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-01 
_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                        612.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XMC 
_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        1IQN 
_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 
XMC C1   C1   C  0 1 Y N N 8.180  25.564 8.213  1.582  -0.442 -4.412  C1   XMC 1  
XMC C2   C2   C  0 1 Y N N 8.825  24.343 7.770  0.573  -0.935 -3.643  C2   XMC 2  
XMC C3   C3   C  0 1 Y N N 8.411  24.792 10.665 0.137  -0.625 -6.365  C3   XMC 3  
XMC C4   C4   C  0 1 Y N N 9.063  23.563 10.184 -0.880 -1.131 -5.539  C4   XMC 4  
XMC C5   C5   C  0 1 Y N N 9.258  23.355 8.787  -0.654 -1.278 -4.204  C5   XMC 5  
XMC C6   C6   C  0 1 Y N N 7.952  25.835 9.630  1.386  -0.276 -5.793  C6   XMC 6  
XMC CL7  CL7  CL 0 0 N N N 7.381  26.551 14.008 0.703  0.238  -10.222 CL7  XMC 7  
XMC C8   C8   C  0 1 Y N N 7.302  27.065 10.115 2.405  0.229  -6.619  C8   XMC 8  
XMC C9   C9   C  0 1 Y N N 8.184  25.061 12.076 -0.061 -0.453 -7.745  C9   XMC 9  
XMC C10  C10  C  0 1 Y N N 7.110  27.271 11.518 2.179  0.377  -7.953  C10  XMC 10 
XMC C11  C11  C  0 1 Y N N 7.547  26.274 12.514 0.950  0.034  -8.516  C11  XMC 11 
XMC S12  S12  S  0 1 N N N 9.082  24.038 6.073  0.823  -1.142 -1.911  S12  XMC 12 
XMC O13  O13  O  0 1 N N N 9.194  25.369 5.282  -0.124 -2.117 -1.498  O13  XMC 13 
XMC C14  C14  C  0 1 N N N 5.274  22.903 4.651  1.123  1.912  0.435   C14  XMC 14 
XMC O15  O15  O  0 1 N N N 4.203  23.461 4.419  1.965  2.654  0.893   O15  XMC 15 
XMC C16  C16  C  0 1 N N N 6.484  23.794 5.126  1.331  1.355  -0.943  C16  XMC 16 
XMC N17  N17  N  0 1 N N N 7.783  23.110 5.422  0.369  0.268  -1.173  N17  XMC 17 
XMC C18  C18  C  0 1 N N R 6.860  20.839 4.827  -0.988 0.682  0.802   C18  XMC 18 
XMC C19  C19  C  0 1 N N N 7.731  20.785 3.472  -2.324 1.213  1.254   C19  XMC 19 
XMC O20  O20  O  0 1 N N N 7.340  21.461 2.510  -2.530 2.408  1.263   O20  XMC 20 
XMC N21  N21  N  0 1 N N N 8.928  19.987 3.397  -3.290 0.360  1.649   N21  XMC 21 
XMC C22  C22  C  0 1 N N N 9.563  19.104 4.468  -4.561 0.850  2.210   C22  XMC 22 
XMC C23  C23  C  0 1 N N N 11.080 19.458 4.664  -5.707 0.100  1.523   C23  XMC 23 
XMC O24  O24  O  0 1 N N N 11.847 19.464 3.409  -5.521 -1.305 1.680   O24  XMC 24 
XMC C25  C25  C  0 1 N N N 9.737  19.971 2.108  -3.118 -1.097 1.529   C25  XMC 25 
XMC C26  C26  C  0 1 N N N 11.243 20.325 2.384  -4.384 -1.683 0.905   C26  XMC 26 
XMC C27  C27  C  0 1 N N N 7.665  21.685 5.859  -1.014 0.481  -0.714  C27  XMC 27 
XMC N28  N28  N  0 1 N N N 5.498  21.469 4.529  0.055  1.624  1.181   N28  XMC 28 
XMC O29  O29  O  0 1 N N N 10.364 23.213 5.859  2.230  -1.235 -1.733  O29  XMC 29 
XMC C30  C30  C  0 1 N N N 4.357  20.576 4.101  -0.076 2.304  2.472   C30  XMC 30 
XMC C31  C31  C  0 1 Y N N -0.039 17.704 10.634 1.786  -2.524 8.370   C31  XMC 31 
XMC N32  N32  N  0 1 N N N 2.172  18.318 7.448  0.703  0.118  6.063   N32  XMC 32 
XMC C33  C33  C  0 1 Y N N 1.207  17.697 8.435  1.408  -0.570 7.046   C33  XMC 33 
XMC C34  C34  C  0 1 Y N N 0.885  18.341 9.734  1.062  -1.876 7.392   C34  XMC 34 
XMC C35  C35  C  0 1 N N N 2.491  17.622 6.095  1.320  1.443  5.952   C35  XMC 35 
XMC C36  C36  C  0 1 Y N N 0.526  16.408 8.166  2.482  0.025  7.706   C36  XMC 36 
XMC C37  C37  C  0 1 N N N 2.867  19.667 7.761  0.947  -0.584 4.799   C37  XMC 37 
XMC C38  C38  C  0 1 N N N 3.433  19.920 5.193  0.736  1.553  3.528   C38  XMC 38 
XMC C39  C39  C  0 1 N N N 3.398  18.359 5.046  0.600  2.262  4.879   C39  XMC 39 
XMC N40  N40  N  0 1 Y N N -0.654 16.500 10.344 2.793  -1.923 8.977   N40  XMC 40 
XMC C41  C41  C  0 1 Y N N -0.380 15.868 9.143  3.151  -0.688 8.678   C41  XMC 41 
XMC C42  C42  C  0 1 N N N 3.792  20.313 6.681  0.206  0.122  3.662   C42  XMC 42 
XMC H1   H1   H  0 1 N N N 7.861  26.289 7.479  2.529  -0.181 -3.963  H1   XMC 43 
XMC H4   H4   H  0 1 N N N 9.394  22.817 10.891 -1.837 -1.401 -5.960  H4   XMC 44 
XMC H5   H5   H  0 1 N N N 9.738  22.445 8.458  -1.439 -1.667 -3.572  H5   XMC 45 
XMC H8   H8   H  0 1 N N N 6.970  27.813 9.410  3.362  0.499  -6.197  H8   XMC 46 
XMC H9   H9   H  0 1 N N N 8.500  24.335 12.810 -1.009 -0.711 -8.193  H9   XMC 47 
XMC H10  H10  H  0 1 N N N 6.633  28.179 11.856 2.964  0.766  -8.585  H10  XMC 48 
XMC H161 1H16 H  0 0 N N N 6.162  24.215 6.090  2.347  0.972  -1.032  H161 XMC 49 
XMC H162 2H16 H  0 0 N N N 6.682  24.516 4.320  1.169  2.140  -1.681  H162 XMC 50 
XMC H18  H18  H  0 1 N N N 6.678  19.834 5.234  -0.800 -0.275 1.287   H18  XMC 51 
XMC H221 1H22 H  0 0 N N N 9.486  18.054 4.148  -4.587 0.659  3.283   H221 XMC 52 
XMC H222 2H22 H  0 0 N N N 9.034  19.260 5.420  -4.657 1.919  2.024   H222 XMC 53 
XMC H231 1H23 H  0 0 N N N 11.516 18.681 5.309  -6.655 0.393  1.974   H231 XMC 54 
XMC H232 2H23 H  0 0 N N N 11.143 20.462 5.109  -5.718 0.348  0.461   H232 XMC 55 
XMC H251 1H25 H  0 0 N N N 9.320  20.723 1.422  -2.259 -1.318 0.895   H251 XMC 56 
XMC H252 2H25 H  0 0 N N N 9.682  18.966 1.664  -2.964 -1.526 2.520   H252 XMC 57 
XMC H261 1H26 H  0 0 N N N 11.800 20.172 1.448  -4.307 -2.770 0.878   H261 XMC 58 
XMC H262 2H26 H  0 0 N N N 11.297 21.368 2.730  -4.494 -1.302 -0.109  H262 XMC 59 
XMC H271 1H27 H  0 0 N N N 7.131  21.660 6.821  -1.428 1.367  -1.195  H271 XMC 60 
XMC H272 2H27 H  0 0 N N N 8.674  21.259 5.957  -1.621 -0.389 -0.959  H272 XMC 61 
XMC H301 1H30 H  0 0 N N N 4.857  19.718 3.628  0.295  3.325  2.385   H301 XMC 62 
XMC H302 2H30 H  0 0 N N N 3.700  21.196 3.474  -1.125 2.323  2.767   H302 XMC 63 
XMC H31  H31  H  0 1 N N N -0.261 18.186 11.575 1.525  -3.536 8.645   H31  XMC 64 
XMC H34  H34  H  0 1 N N N 1.342  19.282 10.001 0.239  -2.374 6.900   H34  XMC 65 
XMC H351 1H35 H  0 0 N N N 1.513  17.548 5.596  2.370  1.333  5.680   H351 XMC 66 
XMC H352 2H35 H  0 0 N N N 3.007  16.683 6.345  1.248  1.958  6.910   H352 XMC 67 
XMC H36  H36  H  0 1 N N N 0.709  15.878 7.243  2.780  1.035  7.466   H36  XMC 68 
XMC H371 1H37 H  0 0 N N N 3.548  19.432 8.592  2.016  -0.587 4.587   H371 XMC 69 
XMC H372 2H37 H  0 0 N N N 2.063  20.392 7.955  0.591  -1.611 4.880   H372 XMC 70 
XMC H38  H38  H  0 1 N N N 2.433  20.336 4.999  1.785  1.529  3.233   H38  XMC 71 
XMC H391 1H39 H  0 0 N N N 2.969  18.146 4.056  1.047  3.254  4.817   H391 XMC 72 
XMC H392 2H39 H  0 0 N N N 4.426  17.987 5.170  -0.455 2.353  5.138   H392 XMC 73 
XMC H41  H41  H  0 1 N N N -0.868 14.928 8.931  3.981  -0.233 9.198   H41  XMC 74 
XMC H421 1H42 H  0 0 N N N 4.809  19.939 6.871  -0.860 0.148  3.884   H421 XMC 75 
XMC H422 2H42 H  0 0 N N N 3.704  21.406 6.772  0.371  -0.415 2.729   H422 XMC 76 
# 
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 
XMC C1  C2   SING Y N 1  
XMC C1  C6   DOUB Y N 2  
XMC C1  H1   SING N N 3  
XMC C2  C5   DOUB Y N 4  
XMC C2  S12  SING N N 5  
XMC C3  C4   DOUB Y N 6  
XMC C3  C6   SING Y N 7  
XMC C3  C9   SING Y N 8  
XMC C4  C5   SING Y N 9  
XMC C4  H4   SING N N 10 
XMC C5  H5   SING N N 11 
XMC C6  C8   SING Y N 12 
XMC CL7 C11  SING N N 13 
XMC C8  C10  DOUB Y N 14 
XMC C8  H8   SING N N 15 
XMC C9  C11  DOUB Y N 16 
XMC C9  H9   SING N N 17 
XMC C10 C11  SING Y N 18 
XMC C10 H10  SING N N 19 
XMC S12 O13  DOUB N N 20 
XMC S12 N17  SING N N 21 
XMC S12 O29  DOUB N N 22 
XMC C14 O15  DOUB N N 23 
XMC C14 C16  SING N N 24 
XMC C14 N28  SING N N 25 
XMC C16 N17  SING N N 26 
XMC C16 H161 SING N N 27 
XMC C16 H162 SING N N 28 
XMC N17 C27  SING N N 29 
XMC C18 C19  SING N N 30 
XMC C18 C27  SING N N 31 
XMC C18 N28  SING N N 32 
XMC C18 H18  SING N N 33 
XMC C19 O20  DOUB N N 34 
XMC C19 N21  SING N N 35 
XMC N21 C22  SING N N 36 
XMC N21 C25  SING N N 37 
XMC C22 C23  SING N N 38 
XMC C22 H221 SING N N 39 
XMC C22 H222 SING N N 40 
XMC C23 O24  SING N N 41 
XMC C23 H231 SING N N 42 
XMC C23 H232 SING N N 43 
XMC O24 C26  SING N N 44 
XMC C25 C26  SING N N 45 
XMC C25 H251 SING N N 46 
XMC C25 H252 SING N N 47 
XMC C26 H261 SING N N 48 
XMC C26 H262 SING N N 49 
XMC C27 H271 SING N N 50 
XMC C27 H272 SING N N 51 
XMC N28 C30  SING N N 52 
XMC C30 C38  SING N N 53 
XMC C30 H301 SING N N 54 
XMC C30 H302 SING N N 55 
XMC C31 C34  DOUB Y N 56 
XMC C31 N40  SING Y N 57 
XMC C31 H31  SING N N 58 
XMC N32 C33  SING N N 59 
XMC N32 C35  SING N N 60 
XMC N32 C37  SING N N 61 
XMC C33 C34  SING Y N 62 
XMC C33 C36  DOUB Y N 63 
XMC C34 H34  SING N N 64 
XMC C35 C39  SING N N 65 
XMC C35 H351 SING N N 66 
XMC C35 H352 SING N N 67 
XMC C36 C41  SING Y N 68 
XMC C36 H36  SING N N 69 
XMC C37 C42  SING N N 70 
XMC C37 H371 SING N N 71 
XMC C37 H372 SING N N 72 
XMC C38 C39  SING N N 73 
XMC C38 C42  SING N N 74 
XMC C38 H38  SING N N 75 
XMC C39 H391 SING N N 76 
XMC C39 H392 SING N N 77 
XMC N40 C41  DOUB Y N 78 
XMC C41 H41  SING N N 79 
XMC C42 H421 SING N N 80 
XMC C42 H422 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 
XMC SMILES           ACDLabs              10.04 O=C(N1CCOCC1)C4N(C(=O)CN(S(=O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5ccncc5)CC6 
XMC InChI            InChI                1.02b 
InChI=1/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1 
XMC InChIKey         InChI                1.02b CJERKHNRUGRCIY-MUUNZHRXBN 
XMC SMILES_CANONICAL CACTVS               3.341 Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6 
XMC SMILES           CACTVS               3.341 Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6 
XMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6 
XMC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6 
# 
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 
XMC "SYSTEMATIC NAME" ACDLabs              10.04 (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one 
XMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S,6R)-4-(6-chloronaphthalen-2-yl)sulfonyl-6-morpholin-4-ylcarbonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one  
# 
