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 2011-06-04 _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 Y N 7 C41 C8 C9 DOUB Y N 8 C41 C9 C10 SING Y N 9 C41 C10 C11 DOUB Y N 10 C41 C7 C12 DOUB Y N 11 C41 C11 C12 SING Y 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 N N 16 C41 C16 C17 SING N N 17 C41 C17 C18 SING N N 18 C41 C17 C19 SING N N 19 C41 C16 C20 SING N N 20 C41 C20 C21 SING N N 21 C41 C21 N22 SING N N 22 C41 C21 C23 SING N N 23 C41 C23 O24 SING N 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 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" C41 InChI InChI 1.03 "InChI=1S/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" C41 InChIKey InChI 1.03 UXOWGYHJODZGMF-QORCZRPOSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C41 "Create component" 2007-05-21 RCSB C41 "Modify aromatic_flag" 2011-06-04 RCSB C41 "Modify descriptor" 2011-06-04 RCSB #