data_C41
# 
_chem_comp.id                                    C41 
_chem_comp.name                                  ALISKIREN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H53 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        551.758 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C41 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C41 C1   C1   C 0 1 N N N 15.015 42.206 70.232 -10.926 -4.232 -0.384 C1   C41 1  
C41 O2   O2   O 0 1 N N N 15.467 43.542 70.327 -10.674 -2.828 -0.475 O2   C41 2  
C41 C3   C3   C 0 1 N N N 14.569 44.393 69.572 -9.336  -2.455 -0.140 C3   C41 3  
C41 C4   C4   C 0 1 N N N 14.246 45.678 70.342 -9.182  -0.939 -0.272 C4   C41 4  
C41 C5   C5   C 0 1 N N N 13.767 45.364 71.765 -7.749  -0.539 0.087  C5   C41 5  
C41 O6   O6   O 0 1 N N N 13.573 46.552 72.543 -7.605  0.877  -0.036 O6   C41 6  
C41 C7   C7   C 0 1 Y N N 12.448 47.361 72.310 -6.382  1.400  0.250  C7   C41 7  
C41 C8   C8   C 0 1 Y N N 11.344 46.953 71.600 -5.345  0.568  0.639  C8   C41 8  
C41 C9   C9   C 0 1 Y N N 10.299 47.867 71.403 -4.103  1.102  0.929  C9   C41 9  
C41 C10  C10  C 0 1 Y N N 10.386 49.186 71.933 -3.892  2.465  0.831  C10  C41 10 
C41 C11  C11  C 0 1 Y N N 11.492 49.598 72.654 -4.923  3.300  0.443  C11  C41 11 
C41 C12  C12  C 0 1 Y N N 12.532 48.672 72.845 -6.169  2.772  0.145  C12  C41 12 
C41 O13  O13  O 0 1 N N N 13.716 48.942 73.590 -7.182  3.591  -0.242 O13  C41 13 
C41 C14  C14  C 0 1 N N N 13.931 50.247 74.158 -6.891  4.988  -0.327 C14  C41 14 
C41 C15  C15  C 0 1 N N N 9.056  47.457 70.611 -2.976  0.196  1.353  C15  C41 15 
C41 C16  C16  C 0 1 N N S 9.383  46.961 69.190 -1.833  0.295  0.341  C16  C41 16 
C41 C17  C17  C 0 1 N N N 10.244 48.004 68.417 -2.202  -0.483 -0.923 C17  C41 17 
C41 C18  C18  C 0 1 N N N 10.734 47.434 67.079 -2.603  -1.910 -0.545 C18  C41 18 
C41 C19  C19  C 0 1 N N N 9.481  49.339 68.234 -3.375  0.207  -1.623 C19  C41 19 
C41 C20  C20  C 0 1 N N N 8.062  46.681 68.460 -0.559  -0.296 0.950  C20  C41 20 
C41 C21  C21  C 0 1 N N S 7.283  45.464 68.973 0.622   -0.033 0.014  C21  C41 21 
C41 N22  N22  N 0 1 N N N 8.109  44.251 68.770 0.432   -0.780 -1.236 N22  C41 22 
C41 C23  C23  C 0 1 N N S 5.949  45.318 68.214 1.918   -0.489 0.689  C23  C41 23 
C41 O24  O24  O 0 1 N N N 6.223  44.801 66.908 1.839   -1.887 0.976  O24  C41 24 
C41 C25  C25  C 0 1 N N N 4.993  44.333 68.923 3.100   -0.226 -0.247 C25  C41 25 
C41 C26  C26  C 0 1 N N S 3.673  44.065 68.151 4.409   -0.478 0.503  C26  C41 26 
C41 C27  C27  C 0 1 N N N 2.660  43.206 68.976 4.521   -1.964 0.850  C27  C41 27 
C41 C28  C28  C 0 1 N N N 1.386  42.909 68.149 4.487   -2.792 -0.436 C28  C41 28 
C41 C29  C29  C 0 1 N N N 3.296  41.897 69.440 5.839   -2.218 1.585  C29  C41 29 
C41 C30  C30  C 0 1 N N N 3.042  45.399 67.765 5.572   -0.076 -0.368 C30  C41 30 
C41 O31  O31  O 0 1 N N N 2.704  46.224 68.628 5.402   0.125  -1.551 O31  C41 31 
C41 N32  N32  N 0 1 N N N 2.932  45.622 66.463 6.801   0.058  0.169  N32  C41 32 
C41 C33  C33  C 0 1 N N N 2.406  46.856 65.882 7.943   0.383  -0.689 C33  C41 33 
C41 C34  C34  C 0 1 N N N 1.149  46.671 65.045 9.210   0.478  0.163  C34  C41 34 
C41 C35  C35  C 0 1 N N N 1.389  45.696 63.877 9.036   1.574  1.217  C35  C41 35 
C41 C36  C36  C 0 1 N N N 0.781  48.030 64.479 9.459   -0.862 0.858  C36  C41 36 
C41 C37  C37  C 0 1 N N N 0.112  46.250 65.915 10.385  0.812  -0.719 C37  C41 37 
C41 O38  O38  O 0 1 N N N -0.381 45.130 65.757 10.225  0.960  -1.912 O38  C41 38 
C41 N39  N39  N 0 1 N N N -0.230 47.035 66.933 11.614  0.947  -0.182 N39  C41 39 
C41 H1C1 1H1C H 0 0 N N N 14.898 41.933 69.173 -10.263 -4.765 -1.066 H1C1 C41 40 
C41 H1C2 2H1C H 0 0 N N N 15.749 41.536 70.704 -10.745 -4.568 0.637  H1C2 C41 41 
C41 H1C3 3H1C H 0 0 N N N 14.047 42.109 70.745 -11.963 -4.433 -0.654 H1C3 C41 42 
C41 H3C1 1H3C H 0 0 N N N 15.048 44.660 68.618 -9.122  -2.754 0.886  H3C1 C41 43 
C41 H3C2 2H3C H 0 0 N N N 13.631 43.845 69.398 -8.640  -2.951 -0.816 H3C2 C41 44 
C41 H4C1 1H4C H 0 0 N N N 15.153 46.297 70.399 -9.396  -0.639 -1.298 H4C1 C41 45 
C41 H4C2 2H4C H 0 0 N N N 13.443 46.211 69.812 -9.878  -0.442 0.405  H4C2 C41 46 
C41 H5C1 1H5C H 0 0 N N N 12.810 44.825 71.702 -7.535  -0.838 1.113  H5C1 C41 47 
C41 H5C2 2H5C H 0 0 N N N 14.541 44.757 72.258 -7.053  -1.035 -0.589 H5C2 C41 48 
C41 H8   H8   H 0 1 N N N 11.283 45.951 71.203 -5.507  -0.496 0.717  H8   C41 49 
C41 H10  H10  H 0 1 N N N 9.573  49.878 71.769 -2.921  2.878  1.059  H10  C41 50 
C41 H151 1H15 H 0 0 N N N 8.554  46.643 71.154 -2.617  0.498  2.337  H151 C41 51 
C41 H152 2H15 H 0 0 N N N 8.419  48.348 70.512 -3.334  -0.833 1.397  H152 C41 52 
C41 H11  H11  H 0 1 N N N 11.554 50.598 73.057 -4.756  4.365  0.367  H11  C41 53 
C41 H141 1H14 H 0 0 N N N 13.986 50.166 75.254 -6.576  5.353  0.650  H141 C41 54 
C41 H142 2H14 H 0 0 N N N 14.874 50.663 73.774 -6.091  5.149  -1.050 H142 C41 55 
C41 H143 3H14 H 0 0 N N N 13.097 50.909 73.881 -7.783  5.527  -0.646 H143 C41 56 
C41 H16  H16  H 0 1 N N N 9.977  46.037 69.246 -1.663  1.341  0.087  H16  C41 57 
C41 H17  H17  H 0 1 N N N 11.135 48.224 69.023 -1.345  -0.513 -1.595 H17  C41 58 
C41 H201 1H20 H 0 0 N N N 7.419  47.565 68.583 -0.368  0.171  1.916  H201 C41 59 
C41 H202 2H20 H 0 0 N N N 8.325  46.463 67.414 -0.685  -1.370 1.083  H202 C41 60 
C41 H181 1H18 H 0 0 N N N 10.851 48.252 66.352 -3.472  -1.881 0.113  H181 C41 61 
C41 H182 2H18 H 0 0 N N N 11.702 46.933 67.227 -2.850  -2.470 -1.447 H182 C41 62 
C41 H183 3H18 H 0 0 N N N 10.000 46.709 66.699 -1.774  -2.397 -0.031 H183 C41 63 
C41 H191 1H19 H 0 0 N N N 9.300  49.796 69.218 -3.079  1.214  -1.918 H191 C41 64 
C41 H192 2H19 H 0 0 N N N 10.082 50.023 67.617 -3.656  -0.363 -2.509 H192 C41 65 
C41 H193 3H19 H 0 0 N N N 8.519  49.146 67.737 -4.223  0.263  -0.941 H193 C41 66 
C41 H21  H21  H 0 1 N N N 7.061  45.597 70.042 0.682   1.033  -0.205 H21  C41 67 
C41 H221 1H22 H 0 0 N N N 8.295  44.133 67.795 1.203   -0.627 -1.870 H221 C41 68 
C41 H222 2H22 H 0 0 N N N 8.973  44.349 69.264 0.305   -1.765 -1.054 H222 C41 69 
C41 H23  H23  H 0 1 N N N 5.470  46.307 68.172 2.059   0.065  1.617  H23  C41 70 
C41 H24  H24  H 0 1 N N N 6.284  45.519 66.289 1.785   -2.447 0.190  H24  C41 71 
C41 H251 1H25 H 0 0 N N N 5.519  43.374 69.039 3.039   -0.895 -1.106 H251 C41 72 
C41 H252 2H25 H 0 0 N N N 4.715  44.792 69.883 3.070   0.808  -0.589 H252 C41 73 
C41 H26  H26  H 0 1 N N N 3.920  43.484 67.250 4.422   0.111  1.420  H26  C41 74 
C41 H27  H27  H 0 1 N N N 2.378  43.791 69.864 3.687   -2.252 1.490  H27  C41 75 
C41 H281 1H28 H 0 0 N N N 0.519  42.839 68.823 5.261   -2.438 -1.117 H281 C41 76 
C41 H282 2H28 H 0 0 N N N 1.222  43.720 67.424 4.663   -3.841 -0.198 H282 C41 77 
C41 H283 3H28 H 0 0 N N N 1.511  41.957 67.612 3.511   -2.686 -0.910 H283 C41 78 
C41 H291 1H29 H 0 0 N N N 3.449  41.236 68.574 5.935   -1.515 2.412  H291 C41 79 
C41 H292 2H29 H 0 0 N N N 4.265  42.109 69.915 5.848   -3.237 1.972  H292 C41 80 
C41 H293 3H29 H 0 0 N N N 2.632  41.404 70.165 6.672   -2.085 0.895  H293 C41 81 
C41 H32  H32  H 0 1 N N N 3.228  44.900 65.838 6.929   -0.060 1.123  H32  C41 82 
C41 H331 1H33 H 0 0 N N N 2.164  47.541 66.708 8.068   -0.398 -1.439 H331 C41 83 
C41 H332 2H33 H 0 0 N N N 3.182  47.244 65.206 7.766   1.338  -1.184 H332 C41 84 
C41 H351 1H35 H 0 0 N N N 1.446  46.260 62.934 8.186   1.332  1.855  H351 C41 85 
C41 H352 2H35 H 0 0 N N N 2.333  45.156 64.039 9.938   1.641  1.824  H352 C41 86 
C41 H353 3H35 H 0 0 N N N 0.559  44.976 63.824 8.858   2.529  0.722  H353 C41 87 
C41 H361 1H36 H 0 0 N N N 0.692  48.758 65.299 9.583   -1.643 0.108  H361 C41 88 
C41 H362 2H36 H 0 0 N N N 1.564  48.360 63.780 10.362  -0.795 1.465  H362 C41 89 
C41 H363 3H36 H 0 0 N N N -0.179 47.958 63.948 8.609   -1.104 1.497  H363 C41 90 
C41 H391 1H39 H 0 0 N N N 0.302  47.882 66.921 11.743  0.828  0.772  H391 C41 91 
C41 H392 2H39 H 0 0 N N N -0.924 46.809 67.617 12.371  1.162  -0.750 H392 C41 92 
# 
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 
C41 C1  O2   SING N N 1  
C41 O2  C3   SING N N 2  
C41 C3  C4   SING N N 3  
C41 C4  C5   SING N N 4  
C41 C5  O6   SING N N 5  
C41 O6  C7   SING N N 6  
C41 C7  C8   SING N N 7  
C41 C8  C9   DOUB N N 8  
C41 C9  C10  SING N N 9  
C41 C10 C11  DOUB N N 10 
C41 C7  C12  DOUB N N 11 
C41 C11 C12  SING N N 12 
C41 C12 O13  SING N N 13 
C41 O13 C14  SING N N 14 
C41 C9  C15  SING N N 15 
C41 C15 C16  SING Y N 16 
C41 C16 C17  SING Y N 17 
C41 C17 C18  SING Y N 18 
C41 C17 C19  SING N N 19 
C41 C16 C20  SING Y N 20 
C41 C20 C21  SING N N 21 
C41 C21 N22  SING Y N 22 
C41 C21 C23  SING N N 23 
C41 C23 O24  SING Y N 24 
C41 C23 C25  SING N N 25 
C41 C25 C26  SING N N 26 
C41 C26 C27  SING N N 27 
C41 C27 C28  SING N N 28 
C41 C27 C29  SING N N 29 
C41 C26 C30  SING N N 30 
C41 C30 O31  DOUB N N 31 
C41 C30 N32  SING N N 32 
C41 N32 C33  SING N N 33 
C41 C33 C34  SING N N 34 
C41 C34 C35  SING N N 35 
C41 C34 C36  SING N N 36 
C41 C34 C37  SING N N 37 
C41 C37 O38  DOUB N N 38 
C41 C37 N39  SING N N 39 
C41 C1  H1C1 SING N N 40 
C41 C1  H1C2 SING N N 41 
C41 C1  H1C3 SING N N 42 
C41 C3  H3C1 SING N N 43 
C41 C3  H3C2 SING N N 44 
C41 C4  H4C1 SING N N 45 
C41 C4  H4C2 SING N N 46 
C41 C5  H5C1 SING N N 47 
C41 C5  H5C2 SING N N 48 
C41 C8  H8   SING N N 49 
C41 C10 H10  SING N N 50 
C41 C15 H151 SING N N 51 
C41 C15 H152 SING N N 52 
C41 C11 H11  SING N N 53 
C41 C14 H141 SING N N 54 
C41 C14 H142 SING N N 55 
C41 C14 H143 SING N N 56 
C41 C16 H16  SING N N 57 
C41 C17 H17  SING N N 58 
C41 C20 H201 SING N N 59 
C41 C20 H202 SING N N 60 
C41 C18 H181 SING N N 61 
C41 C18 H182 SING N N 62 
C41 C18 H183 SING N N 63 
C41 C19 H191 SING N N 64 
C41 C19 H192 SING N N 65 
C41 C19 H193 SING N N 66 
C41 C21 H21  SING N N 67 
C41 N22 H221 SING N N 68 
C41 N22 H222 SING N N 69 
C41 C23 H23  SING N N 70 
C41 O24 H24  SING N N 71 
C41 C25 H251 SING N N 72 
C41 C25 H252 SING N N 73 
C41 C26 H26  SING N N 74 
C41 C27 H27  SING N N 75 
C41 C28 H281 SING N N 76 
C41 C28 H282 SING N N 77 
C41 C28 H283 SING N N 78 
C41 C29 H291 SING N N 79 
C41 C29 H292 SING N N 80 
C41 C29 H293 SING N N 81 
C41 N32 H32  SING N N 82 
C41 C33 H331 SING N N 83 
C41 C33 H332 SING N N 84 
C41 C35 H351 SING N N 85 
C41 C35 H352 SING N N 86 
C41 C35 H353 SING N N 87 
C41 C36 H361 SING N N 88 
C41 C36 H362 SING N N 89 
C41 C36 H363 SING N N 90 
C41 N39 H391 SING N N 91 
C41 N39 H392 SING N N 92 
# 
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 
C41 SMILES           ACDLabs              10.04 O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1 
C41 InChI            InChI                1.02b 
InChI=1/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1/f/h33H,32H2 
C41 InChIKey         InChI                1.02b UXOWGYHJODZGMF-ZKKYZGMFDF 
C41 SMILES_CANONICAL CACTVS               3.341 COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC 
C41 SMILES           CACTVS               3.341 COCCCOc1cc(C[CH](C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC 
C41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N 
C41 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(Cc1ccc(c(c1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)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 
C41 "SYSTEMATIC NAME" ACDLabs              10.04 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide       
C41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-nonanamide 
# 
