data_419
# 
_chem_comp.id                                    419 
_chem_comp.name                                  N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H42 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-12 
_chem_comp.pdbx_modified_date                    2009-03-13 
_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                        518.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     419 
_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        3F7H 
_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 
419 O6   O6   O 0 1 N N N 85.372 62.202 13.157 -5.548 0.167  -0.487 O6   419 1  
419 C5   C5   C 0 1 N N N 84.782 61.757 14.144 -4.762 1.035  -0.169 C5   419 2  
419 C3   C3   C 0 1 N N S 85.594 61.304 15.384 -5.258 2.423  0.144  C3   419 3  
419 N2   N2   N 0 1 N N N 86.971 60.942 14.946 -6.719 2.466  -0.007 N2   419 4  
419 C1   C1   C 0 1 N N N 87.123 59.781 14.034 -7.177 3.831  -0.299 C1   419 5  
419 C4   C4   C 0 1 N N N 85.583 62.364 16.513 -4.883 2.786  1.582  C4   419 6  
419 N7   N7   N 0 1 N N N 83.448 61.648 14.214 -3.446 0.756  -0.091 N7   419 7  
419 C8   C8   C 0 1 N N S 82.530 61.965 13.086 -2.964 -0.595 -0.389 C8   419 8  
419 C9   C9   C 0 1 N N N 82.050 60.683 12.298 -2.756 -0.741 -1.898 C9   419 9  
419 C10  C10  C 0 1 N N N 83.286 59.837 11.873 -1.656 0.220  -2.356 C10  419 10 
419 C11  C11  C 0 1 N N N 81.080 59.764 13.097 -2.343 -2.178 -2.220 C11  419 11 
419 C12  C12  C 0 1 N N N 81.326 61.109 10.987 -4.059 -0.409 -2.628 C12  419 12 
419 C13  C13  C 0 1 N N N 81.355 62.804 13.694 -1.657 -0.831 0.323  C13  419 13 
419 O14  O14  O 0 1 N N N 80.890 62.441 14.793 -0.921 0.101  0.565  O14  419 14 
419 N15  N15  N 0 1 N N N 80.820 63.878 13.042 -1.307 -2.080 0.692  N15  419 15 
419 C16  C16  C 0 1 N N S 79.545 64.497 13.457 -0.029 -2.463 1.307  C16  419 16 
419 C19  C19  C 0 1 N N N 81.389 64.562 11.867 -2.146 -3.283 0.551  C19  419 17 
419 C18  C18  C 0 1 N N N 80.825 65.972 11.989 -1.641 -4.247 1.653  C18  419 18 
419 C17  C17  C 0 1 N N R 79.423 65.755 12.573 -0.119 -3.974 1.650  C17  419 19 
419 C20  C20  C 0 1 N N N 78.311 65.434 11.552 0.507  -4.679 0.423  C20  419 20 
419 C21  C21  C 0 1 N N N 78.058 63.931 11.653 1.668  -3.731 0.033  C21  419 21 
419 C22  C22  C 0 1 N N S 78.318 63.610 13.130 1.098  -2.318 0.271  C22  419 22 
419 N25  N25  N 0 1 N N N 77.144 63.960 13.959 2.146  -1.436 0.792  N25  419 23 
419 C26  C26  C 0 1 N N N 76.610 63.128 14.856 2.948  -0.766 -0.060 C26  419 24 
419 O27  O27  O 0 1 N N N 76.939 61.945 14.968 2.802  -0.893 -1.257 O27  419 25 
419 C28  C28  C 0 1 N N N 75.506 63.715 15.782 4.026  0.140  0.475  C28  419 26 
419 C29  C29  C 0 1 Y N N 75.915 63.899 17.284 4.774  0.764  -0.674 C29  419 27 
419 C30  C30  C 0 1 Y N N 75.035 64.635 18.100 6.150  0.653  -0.745 C30  419 28 
419 C31  C31  C 0 1 Y N N 75.326 64.838 19.443 6.837  1.226  -1.800 C31  419 29 
419 C32  C32  C 0 1 Y N N 76.488 64.314 19.997 6.147  1.909  -2.784 C32  419 30 
419 C33  C33  C 0 1 Y N N 77.364 63.583 19.212 4.771  2.019  -2.714 C33  419 31 
419 C34  C34  C 0 1 Y N N 77.088 63.371 17.864 4.084  1.443  -1.661 C34  419 32 
419 C35  C35  C 0 1 Y N N 74.247 62.827 15.560 3.400  1.224  1.314  C35  419 33 
419 C36  C36  C 0 1 Y N N 73.884 61.793 16.449 3.850  1.449  2.602  C36  419 34 
419 C37  C37  C 0 1 Y N N 72.747 61.022 16.207 3.276  2.443  3.372  C37  419 35 
419 C38  C38  C 0 1 Y N N 71.968 61.271 15.080 2.251  3.213  2.854  C38  419 36 
419 C39  C39  C 0 1 Y N N 72.315 62.288 14.195 1.801  2.989  1.566  C39  419 37 
419 C40  C40  C 0 1 Y N N 73.451 63.064 14.428 2.378  1.998  0.795  C40  419 38 
419 H3   H3   H 0 1 N N N 85.118 60.416 15.826 -4.801 3.135  -0.543 H3   419 39 
419 HN2  HN2  H 0 1 N N N 87.340 61.737 14.465 -7.028 1.821  -0.718 HN2  419 40 
419 H1   H1   H 0 1 N N N 87.161 60.134 12.993 -8.262 3.835  -0.406 H1   419 41 
419 H1A  H1A  H 0 1 N N N 88.054 59.246 14.273 -6.890 4.493  0.517  H1A  419 42 
419 H1B  H1B  H 0 1 N N N 86.267 59.102 14.160 -6.720 4.177  -1.226 H1B  419 43 
419 H4   H4   H 0 1 N N N 85.580 61.859 17.490 -5.340 2.074  2.268  H4   419 44 
419 H4A  H4A  H 0 1 N N N 86.479 62.997 16.430 -3.799 2.754  1.694  H4A  419 45 
419 H4B  H4B  H 0 1 N N N 84.682 62.988 16.421 -5.242 3.790  1.808  H4B  419 46 
419 HN7  HN7  H 0 1 N N N 83.046 61.335 15.075 -2.817 1.450  0.163  HN7  419 47 
419 H8   H8   H 0 1 N N N 83.052 62.549 12.314 -3.699 -1.326 -0.052 H8   419 48 
419 H10  H10  H 0 1 N N N 83.240 59.637 10.792 -0.728 -0.017 -1.837 H10  419 49 
419 H10A H10A H 0 0 N N N 84.207 60.392 12.105 -1.508 0.116  -3.431 H10A 419 50 
419 H10B H10B H 0 0 N N N 83.284 58.884 12.422 -1.950 1.244  -2.127 H10B 419 51 
419 H11  H11  H 0 1 N N N 81.510 59.547 14.086 -3.148 -2.859 -1.941 H11  419 52 
419 H11A H11A H 0 0 N N N 80.113 60.273 13.222 -2.145 -2.269 -3.288 H11A 419 53 
419 H11B H11B H 0 0 N N N 80.931 58.823 12.548 -1.443 -2.432 -1.660 H11B 419 54 
419 H12  H12  H 0 1 N N N 80.248 61.209 11.179 -4.353 0.616  -2.398 H12  419 55 
419 H12A H12A H 0 0 N N N 81.728 62.073 10.643 -3.911 -0.512 -3.702 H12A 419 56 
419 H12B H12B H 0 0 N N N 81.491 60.345 10.213 -4.842 -1.093 -2.301 H12B 419 57 
419 H16  H16  H 0 1 N N N 79.553 64.676 14.542 0.166  -1.871 2.201  H16  419 58 
419 H19  H19  H 0 1 N N N 82.489 64.560 11.888 -3.195 -3.036 0.714  H19  419 59 
419 H19A H19A H 0 0 N N N 81.130 64.074 10.916 -2.008 -3.728 -0.434 H19A 419 60 
419 H18  H18  H 0 1 N N N 81.444 66.596 12.651 -2.078 -3.995 2.620  H18  419 61 
419 H18A H18A H 0 0 N N N 80.805 66.505 11.027 -1.852 -5.283 1.390  H18A 419 62 
419 H17  H17  H 0 1 N N N 79.134 66.692 13.071 0.361  -4.230 2.594  H17  419 63 
419 H20  H20  H 0 1 N N N 77.396 65.996 11.788 0.888  -5.662 0.697  H20  419 64 
419 H20A H20A H 0 0 N N N 78.611 65.720 10.533 -0.217 -4.756 -0.388 H20A 419 65 
419 H21  H21  H 0 1 N N N 77.027 63.678 11.364 2.534  -3.906 0.672  H21  419 66 
419 H21A H21A H 0 0 N N N 78.701 63.349 10.976 1.933  -3.864 -1.016 H21A 419 67 
419 H22  H22  H 0 1 N N N 78.497 62.543 13.331 0.700  -1.915 -0.660 H22  419 68 
419 HN25 HN25 H 0 0 N N N 76.731 64.863 13.842 2.263  -1.334 1.749  HN25 419 69 
419 H28  H28  H 0 1 N N N 75.303 64.760 15.505 4.717  -0.439 1.087  H28  419 70 
419 H30  H30  H 0 1 N N N 74.128 65.044 17.679 6.689  0.120  0.024  H30  419 71 
419 H31  H31  H 0 1 N N N 74.646 65.406 20.060 7.912  1.140  -1.855 H31  419 72 
419 H32  H32  H 0 1 N N N 76.708 64.477 21.042 6.683  2.356  -3.607 H32  419 73 
419 H33  H33  H 0 1 N N N 78.265 63.176 19.647 4.232  2.553  -3.483 H33  419 74 
419 H34  H34  H 0 1 N N N 77.776 62.799 17.259 3.008  1.526  -1.609 H34  419 75 
419 H36  H36  H 0 1 N N N 74.490 61.598 17.321 4.651  0.847  3.006  H36  419 76 
419 H37  H37  H 0 1 N N N 72.472 60.234 16.892 3.627  2.618  4.378  H37  419 77 
419 H38  H38  H 0 1 N N N 71.090 60.672 14.891 1.802  3.989  3.455  H38  419 78 
419 H39  H39  H 0 1 N N N 71.703 62.477 13.325 1.000  3.590  1.161  H39  419 79 
419 H40  H40  H 0 1 N N N 73.719 63.849 13.736 2.030  1.825  -0.213 H40  419 80 
# 
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 
419 O6  C5   DOUB N N 1  
419 C5  C3   SING N N 2  
419 C5  N7   SING N N 3  
419 C3  N2   SING N N 4  
419 C3  C4   SING N N 5  
419 N2  C1   SING N N 6  
419 N7  C8   SING N N 7  
419 C8  C9   SING N N 8  
419 C8  C13  SING N N 9  
419 C9  C10  SING N N 10 
419 C9  C11  SING N N 11 
419 C9  C12  SING N N 12 
419 C13 O14  DOUB N N 13 
419 C13 N15  SING N N 14 
419 N15 C16  SING N N 15 
419 N15 C19  SING N N 16 
419 C16 C17  SING N N 17 
419 C16 C22  SING N N 18 
419 C19 C18  SING N N 19 
419 C18 C17  SING N N 20 
419 C17 C20  SING N N 21 
419 C20 C21  SING N N 22 
419 C21 C22  SING N N 23 
419 C22 N25  SING N N 24 
419 N25 C26  SING N N 25 
419 C26 O27  DOUB N N 26 
419 C26 C28  SING N N 27 
419 C28 C29  SING N N 28 
419 C28 C35  SING N N 29 
419 C29 C30  DOUB N N 30 
419 C29 C34  SING N N 31 
419 C30 C31  SING N N 32 
419 C31 C32  DOUB N N 33 
419 C32 C33  SING N N 34 
419 C33 C34  DOUB N N 35 
419 C35 C36  DOUB N N 36 
419 C35 C40  SING N N 37 
419 C36 C37  SING N N 38 
419 C37 C38  DOUB N N 39 
419 C38 C39  SING N N 40 
419 C39 C40  DOUB N N 41 
419 C3  H3   SING N N 42 
419 N2  HN2  SING N N 43 
419 C1  H1   SING N N 44 
419 C1  H1A  SING N N 45 
419 C1  H1B  SING N N 46 
419 C4  H4   SING N N 47 
419 C4  H4A  SING N N 48 
419 C4  H4B  SING N N 49 
419 N7  HN7  SING N N 50 
419 C8  H8   SING N N 51 
419 C10 H10  SING N N 52 
419 C10 H10A SING N N 53 
419 C10 H10B SING N N 54 
419 C11 H11  SING N N 55 
419 C11 H11A SING N N 56 
419 C11 H11B SING N N 57 
419 C12 H12  SING N N 58 
419 C12 H12A SING N N 59 
419 C12 H12B SING N N 60 
419 C16 H16  SING N N 61 
419 C19 H19  SING Y N 62 
419 C19 H19A SING Y N 63 
419 C18 H18  SING Y N 64 
419 C18 H18A SING N N 65 
419 C17 H17  SING Y N 66 
419 C20 H20  SING N N 67 
419 C20 H20A SING Y N 68 
419 C21 H21  SING N N 69 
419 C21 H21A SING Y N 70 
419 C22 H22  SING N N 71 
419 N25 HN25 SING N N 72 
419 C28 H28  SING Y N 73 
419 C30 H30  SING Y N 74 
419 C31 H31  SING Y N 75 
419 C32 H32  SING N N 76 
419 C33 H33  SING Y N 77 
419 C34 H34  SING N N 78 
419 C36 H36  SING Y N 79 
419 C37 H37  SING N N 80 
419 C38 H38  SING Y N 81 
419 C39 H39  SING N N 82 
419 C40 H40  SING N N 83 
# 
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 
419 SMILES           ACDLabs              10.04 O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C 
419 InChI            InChI                1.02b 
InChI=1/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1/f/h33-34H 
419 InChIKey         InChI                1.02b BGWQMUKSEXDJIL-KUJBWHRCDD 
419 SMILES_CANONICAL CACTVS               3.341 CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C 
419 SMILES           CACTVS               3.341 CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)C(c3ccccc3)c4ccccc4)[CH]12)C(C)(C)C 
419 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC 
419 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC 
# 
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 
419 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide                                                           
419 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(2,2-diphenylethanoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]-2-methylamino-propanamide 
# 
