data_MSC
# 
_chem_comp.id                                    MSC 
_chem_comp.name                                  "2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H36 Cl F N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR MSL370" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-05 
_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                        663.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MSC 
_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        1D4J 
_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 
MSC C01  C01  C  0 1 N N R 13.786 23.158 4.998  -0.809 -0.161 -0.256 C01  MSC 1  
MSC O02  O02  O  0 1 N N N 14.335 22.926 3.674  -1.143 0.507  -1.474 O02  MSC 2  
MSC C03  C03  C  0 1 N N R 14.790 22.796 6.068  -1.130 -1.651 -0.387 C03  MSC 3  
MSC O04  O04  O  0 1 N N N 14.251 23.057 7.390  -0.683 -2.340 0.782  O04  MSC 4  
MSC C05  C05  C  0 1 N N N 15.263 23.502 8.323  -0.295 -3.651 0.367  C05  MSC 5  
MSC C06  C06  C  0 1 Y N N 16.190 22.394 8.811  0.085  -4.468 1.574  C06  MSC 6  
MSC C07  C07  C  0 1 Y N N 15.645 21.245 9.515  -0.875 -5.213 2.235  C07  MSC 7  
MSC C08  C08  C  0 1 Y N N 16.510 20.150 9.881  -0.527 -5.963 3.342  C08  MSC 8  
MSC C09  C09  C  0 1 Y N N 17.912 20.202 9.555  0.781  -5.969 3.790  C09  MSC 9  
MSC C10  C10  C  0 1 Y N N 18.458 21.346 8.868  1.741  -5.225 3.129  C10  MSC 10 
MSC C11  C11  C  0 1 Y N N 17.602 22.439 8.498  1.394  -4.478 2.018  C11  MSC 11 
MSC C12  C12  C  0 1 N N N 15.012 21.317 5.904  -2.619 -1.833 -0.539 C12  MSC 12 
MSC O13  O13  O  0 1 N N N 14.088 20.523 6.102  -3.250 -2.409 0.321  O13  MSC 13 
MSC N14  N14  N  0 1 N N N 16.278 20.878 5.550  -3.248 -1.354 -1.631 N14  MSC 14 
MSC C15  C15  C  0 1 N N S 16.596 19.471 5.381  -4.695 -1.530 -1.778 C15  MSC 15 
MSC C16  C16  C  0 1 Y N N 16.549 19.009 3.943  -5.437 -0.400 -1.086 C16  MSC 16 
MSC C17  C17  C  0 1 Y N N 15.685 19.426 2.867  -5.226 0.185  0.152  C17  MSC 17 
MSC C18  C18  C  0 1 Y N N 15.842 18.829 1.560  -6.040 1.215  0.581  C18  MSC 18 
MSC C19  C19  C  0 1 Y N N 16.861 17.833 1.339  -7.069 1.664  -0.226 C19  MSC 19 
MSC C20  C20  C  0 1 Y N N 17.734 17.419 2.405  -7.280 1.082  -1.460 C20  MSC 20 
MSC C21  C21  C  0 1 Y N N 17.566 18.017 3.700  -6.465 0.049  -1.893 C21  MSC 21 
MSC C22  C22  C  0 1 N N N 18.352 17.767 4.947  -6.488 -0.745 -3.182 C22  MSC 22 
MSC C23  C23  C  0 1 N N R 18.025 19.036 5.770  -5.104 -1.423 -3.263 C23  MSC 23 
MSC O24  O24  O  0 1 N N N 18.924 20.096 5.438  -4.180 -0.608 -3.986 O24  MSC 24 
MSC C31  C31  C  0 1 N N R 13.303 24.597 5.080  0.684  0.015  0.029  C31  MSC 25 
MSC O32  O32  O  0 1 N N N 14.344 25.434 4.504  1.444  -0.591 -1.018 O32  MSC 26 
MSC C33  C33  C  0 1 N N R 11.972 24.849 4.369  1.016  1.507  0.103  C33  MSC 27 
MSC O34  O34  O  0 1 N N N 11.803 23.951 3.247  0.167  2.138  1.063  O34  MSC 28 
MSC C35  C35  C  0 1 N N N 11.093 24.549 2.142  -0.032 3.482  0.620  C35  MSC 29 
MSC C36  C36  C  0 1 Y N N 9.586  24.455 2.269  -0.828 4.238  1.652  C36  MSC 30 
MSC C37  C37  C  0 1 Y N N 8.763  25.617 2.011  -0.179 4.914  2.668  C37  MSC 31 
MSC C38  C38  C  0 1 Y N N 7.343  25.550 2.225  -0.910 5.608  3.614  C38  MSC 32 
MSC C39  C39  C  0 1 Y N N 6.743  24.328 2.685  -2.290 5.626  3.544  C39  MSC 33 
MSC C40  C40  C  0 1 Y N N 7.552  23.165 2.933  -2.940 4.951  2.527  C40  MSC 34 
MSC C41  C41  C  0 1 Y N N 8.970  23.220 2.726  -2.209 4.261  1.579  C41  MSC 35 
MSC C42  C42  C  0 1 N N N 10.860 24.621 5.383  2.455  1.682  0.513  C42  MSC 36 
MSC O43  O43  O  0 1 N N N 10.751 23.547 5.979  2.724  2.206  1.573  O43  MSC 37 
MSC N44  N44  N  0 1 N N N 9.925  25.620 5.569  3.444  1.254  -0.298 N44  MSC 38 
MSC C45  C45  C  0 1 N N N 8.825  25.487 6.516  4.843  1.424  0.102  C45  MSC 39 
MSC C46  C46  C  0 1 Y N N 8.410  26.651 7.279  5.743  0.867  -0.972 C46  MSC 40 
MSC C47  C47  C  0 1 Y N N 7.144  27.295 7.009  6.179  1.683  -2.002 C47  MSC 41 
MSC C48  C48  C  0 1 Y N N 6.763  28.477 7.756  7.006  1.171  -2.987 C48  MSC 42 
MSC C49  C49  C  0 1 Y N N 7.641  29.011 8.765  7.395  -0.155 -2.942 C49  MSC 43 
MSC C50  C50  C  0 1 Y N N 8.899  28.376 9.038  6.959  -0.969 -1.914 C50  MSC 44 
MSC C51  C51  C  0 1 Y N N 9.282  27.193 8.292  6.137  -0.457 -0.926 C51  MSC 45 
MSC CL   CL   CL 0 0 N N N 11.059 26.281 8.673  5.591  -1.481 0.365  CL   MSC 46 
MSC F    F    F  0 1 N N N 6.339  26.821 6.063  5.799  2.979  -2.045 F    MSC 47 
MSC H011 1H01 H  0 0 N N N 12.920 22.504 5.177  -1.389 0.265  0.563  H011 MSC 48 
MSC H021 1H02 H  0 0 N N N 13.628 22.875 3.042  -0.610 0.101  -2.171 H021 MSC 49 
MSC H031 1H03 H  0 0 N N N 15.715 23.383 5.970  -0.624 -2.056 -1.263 H031 MSC 50 
MSC H051 1H05 H  0 0 N N N 14.735 23.890 9.207  -1.127 -4.130 -0.149 H051 MSC 51 
MSC H052 2H05 H  0 0 N N N 15.878 24.262 7.819  0.558  -3.580 -0.307 H052 MSC 52 
MSC H071 1H07 H  0 0 N N N 14.595 21.211 9.764  -1.897 -5.208 1.885  H071 MSC 53 
MSC H081 1H08 H  0 0 N N N 16.107 19.292 10.399 -1.277 -6.544 3.859  H081 MSC 54 
MSC H091 1H09 H  0 0 N N N 18.558 19.380 9.827  1.053  -6.554 4.655  H091 MSC 55 
MSC H101 1H10 H  0 0 N N N 19.511 21.381 8.631  2.763  -5.229 3.478  H101 MSC 56 
MSC H111 1H11 H  0 0 N N N 18.013 23.296 7.985  2.143  -3.897 1.502  H111 MSC 57 
MSC H141 1H14 H  0 0 N N N 16.999 21.555 5.406  -2.743 -0.893 -2.318 H141 MSC 58 
MSC H151 1H15 H  0 0 N N N 15.830 19.039 6.042  -5.002 -2.492 -1.367 H151 MSC 59 
MSC H171 1H17 H  0 0 N N N 14.928 20.177 3.036  -4.423 -0.165 0.783  H171 MSC 60 
MSC H181 1H18 H  0 0 N N N 15.196 19.129 0.748  -5.873 1.670  1.547  H181 MSC 61 
MSC H191 1H19 H  0 0 N N N 16.970 17.392 0.359  -7.706 2.470  0.108  H191 MSC 62 
MSC H201 1H20 H  0 0 N N N 18.498 16.675 2.235  -8.084 1.433  -2.091 H201 MSC 63 
MSC H221 1H22 H  0 0 N N N 19.427 17.610 4.775  -6.633 -0.079 -4.033 H221 MSC 64 
MSC H222 2H22 H  0 0 N N N 18.040 16.845 5.459  -7.276 -1.496 -3.149 H222 MSC 65 
MSC H231 1H23 H  0 0 N N N 18.115 18.821 6.845  -5.183 -2.411 -3.715 H231 MSC 66 
MSC H241 1H24 H  0 0 N N N 19.124 20.599 6.219  -4.513 -0.545 -4.892 H241 MSC 67 
MSC H311 1H31 H  0 0 N N N 13.114 24.836 6.137  0.930  -0.459 0.979  H311 MSC 68 
MSC H321 1H32 H  0 0 N N N 14.137 25.616 3.595  1.196  -0.144 -1.838 H321 MSC 69 
MSC H331 1H33 H  0 0 N N N 11.947 25.877 3.978  0.859  1.963  -0.875 H331 MSC 70 
MSC H351 1H35 H  0 0 N N N 11.378 23.996 1.235  0.935  3.965  0.482  H351 MSC 71 
MSC H352 2H35 H  0 0 N N N 11.367 25.613 2.095  -0.574 3.476  -0.325 H352 MSC 72 
MSC H371 1H37 H  0 0 N N N 9.215  26.533 1.658  0.900  4.900  2.722  H371 MSC 73 
MSC H381 1H38 H  0 0 N N N 6.727  26.418 2.040  -0.402 6.135  4.408  H381 MSC 74 
MSC H391 1H39 H  0 0 N N N 5.676  24.283 2.846  -2.861 6.168  4.283  H391 MSC 75 
MSC H401 1H40 H  0 0 N N N 7.091  22.250 3.275  -4.018 4.966  2.473  H401 MSC 76 
MSC H411 1H41 H  0 0 N N N 9.578  22.347 2.909  -2.716 3.734  0.784  H411 MSC 77 
MSC H441 1H44 H  0 0 N N N 10.005 26.463 5.036  3.229  0.835  -1.145 H441 MSC 78 
MSC H451 1H45 H  0 0 N N N 9.205  24.787 7.275  5.056  2.484  0.240  H451 MSC 79 
MSC H452 2H45 H  0 0 N N N 7.949  25.169 5.932  5.021  0.893  1.036  H452 MSC 80 
MSC H481 1H48 H  0 0 N N N 5.818  28.959 7.555  7.347  1.807  -3.791 H481 MSC 81 
MSC H491 1H49 H  0 0 N N N 7.352  29.892 9.318  8.040  -0.554 -3.711 H491 MSC 82 
MSC H501 1H50 H  0 0 N N N 9.557  28.777 9.795  7.264  -2.005 -1.880 H501 MSC 83 
# 
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 
MSC C01 O02  SING N N 1  
MSC C01 C03  SING N N 2  
MSC C01 C31  SING N N 3  
MSC C01 H011 SING N N 4  
MSC O02 H021 SING N N 5  
MSC C03 O04  SING N N 6  
MSC C03 C12  SING N N 7  
MSC C03 H031 SING N N 8  
MSC O04 C05  SING N N 9  
MSC C05 C06  SING N N 10 
MSC C05 H051 SING N N 11 
MSC C05 H052 SING N N 12 
MSC C06 C07  DOUB Y N 13 
MSC C06 C11  SING Y N 14 
MSC C07 C08  SING Y N 15 
MSC C07 H071 SING N N 16 
MSC C08 C09  DOUB Y N 17 
MSC C08 H081 SING N N 18 
MSC C09 C10  SING Y N 19 
MSC C09 H091 SING N N 20 
MSC C10 C11  DOUB Y N 21 
MSC C10 H101 SING N N 22 
MSC C11 H111 SING N N 23 
MSC C12 O13  DOUB N N 24 
MSC C12 N14  SING N N 25 
MSC N14 C15  SING N N 26 
MSC N14 H141 SING N N 27 
MSC C15 C16  SING N N 28 
MSC C15 C23  SING N N 29 
MSC C15 H151 SING N N 30 
MSC C16 C17  DOUB Y N 31 
MSC C16 C21  SING Y N 32 
MSC C17 C18  SING Y N 33 
MSC C17 H171 SING N N 34 
MSC C18 C19  DOUB Y N 35 
MSC C18 H181 SING N N 36 
MSC C19 C20  SING Y N 37 
MSC C19 H191 SING N N 38 
MSC C20 C21  DOUB Y N 39 
MSC C20 H201 SING N N 40 
MSC C21 C22  SING N N 41 
MSC C22 C23  SING N N 42 
MSC C22 H221 SING N N 43 
MSC C22 H222 SING N N 44 
MSC C23 O24  SING N N 45 
MSC C23 H231 SING N N 46 
MSC O24 H241 SING N N 47 
MSC C31 O32  SING N N 48 
MSC C31 C33  SING N N 49 
MSC C31 H311 SING N N 50 
MSC O32 H321 SING N N 51 
MSC C33 O34  SING N N 52 
MSC C33 C42  SING N N 53 
MSC C33 H331 SING N N 54 
MSC O34 C35  SING N N 55 
MSC C35 C36  SING N N 56 
MSC C35 H351 SING N N 57 
MSC C35 H352 SING N N 58 
MSC C36 C37  DOUB Y N 59 
MSC C36 C41  SING Y N 60 
MSC C37 C38  SING Y N 61 
MSC C37 H371 SING N N 62 
MSC C38 C39  DOUB Y N 63 
MSC C38 H381 SING N N 64 
MSC C39 C40  SING Y N 65 
MSC C39 H391 SING N N 66 
MSC C40 C41  DOUB Y N 67 
MSC C40 H401 SING N N 68 
MSC C41 H411 SING N N 69 
MSC C42 O43  DOUB N N 70 
MSC C42 N44  SING N N 71 
MSC N44 C45  SING N N 72 
MSC N44 H441 SING N N 73 
MSC C45 C46  SING N N 74 
MSC C45 H451 SING N N 75 
MSC C45 H452 SING N N 76 
MSC C46 C47  DOUB Y N 77 
MSC C46 C51  SING Y N 78 
MSC C47 C48  SING Y N 79 
MSC C47 F    SING N N 80 
MSC C48 C49  DOUB Y N 81 
MSC C48 H481 SING N N 82 
MSC C49 C50  SING Y N 83 
MSC C49 H491 SING N N 84 
MSC C50 C51  DOUB Y N 85 
MSC C50 H501 SING N N 86 
MSC C51 CL   SING N N 87 
# 
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 
MSC SMILES           ACDLabs              10.04 Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O 
MSC InChI            InChI                1.02b 
;InChI=1/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-30-25-15-8-7-14-24(25)18-29(30)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1/f/h39-40H
;
MSC InChIKey         InChI                1.02b BVPTXJDSYPTXMO-WQCMWBIWDV 
MSC SMILES_CANONICAL CACTVS               3.341 O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl 
MSC SMILES           CACTVS               3.341 O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl 
MSC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F 
MSC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F 
# 
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 
MSC "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-(2-chloro-6-fluorobenzyl)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
;
MSC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-N-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide"         
# 
