data_C61 # _chem_comp.id C61 _chem_comp.name "(2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H48 N2 O5" _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 480.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C61 _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 C61 C2 C2 C 0 1 N N N 15.879 43.908 69.803 -9.784 3.362 -2.042 C2 C61 1 C61 O3 O3 O 0 1 N N N 15.916 45.072 70.593 -9.438 2.095 -1.479 O3 C61 2 C61 C4 C4 C 0 1 N N N 14.579 45.525 70.743 -8.032 1.847 -1.426 C4 C61 3 C61 C5 C5 C 0 1 N N N 14.488 46.344 72.049 -7.779 0.470 -0.809 C5 C61 4 C61 C6 C6 C 0 1 N N N 13.284 47.261 71.971 -6.274 0.205 -0.752 C6 C61 5 C61 O7 O7 O 0 1 N N N 13.237 48.126 73.099 -6.038 -1.081 -0.175 O7 C61 6 C61 O8 O8 O 0 1 N N N 13.217 50.543 74.617 -5.439 -3.537 0.920 O8 C61 7 C61 C9 C9 C 0 1 N N N 12.985 50.815 76.033 -5.054 -4.795 1.478 C9 C61 8 C61 C10 C10 C 0 1 Y N N 11.150 48.815 72.011 -3.720 -0.640 -0.474 C10 C61 9 C61 C11 C11 C 0 1 Y N N 12.183 49.090 72.927 -4.742 -1.474 -0.051 C11 C61 10 C61 C12 C12 C 0 1 Y N N 12.167 50.266 73.680 -4.439 -2.715 0.502 C12 C61 11 C61 C13 C13 C 0 1 Y N N 11.122 51.173 73.513 -3.117 -3.110 0.627 C13 C61 12 C61 C14 C14 C 0 1 Y N N 10.094 50.903 72.587 -2.102 -2.273 0.203 C14 C61 13 C61 C15 C15 C 0 1 Y N N 10.107 49.713 71.846 -2.403 -1.041 -0.347 C15 C61 14 C61 C16 C16 C 0 1 N N N 9.029 49.383 70.828 -1.293 -0.132 -0.808 C16 C61 15 C61 C17 C17 C 0 1 N N S 9.725 48.899 69.556 -0.360 0.171 0.366 C17 C61 16 C61 C18 C18 C 0 1 N N N 10.109 50.136 68.719 -1.025 1.186 1.297 C18 C61 17 C61 C19 C19 C 0 1 N N N 10.761 49.639 67.624 -1.449 2.416 0.491 C19 C61 18 C61 C20 C20 C 0 1 N N N 8.863 50.884 68.351 -2.256 0.553 1.947 C20 C61 19 C61 C21 C21 C 0 1 N N N 8.783 47.967 68.809 0.955 0.747 -0.163 C21 C61 20 C61 C22 C22 C 0 1 N N S 7.991 47.111 69.819 1.947 0.897 0.992 C22 C61 21 C61 N23 N23 N 0 1 N N N 8.885 46.135 70.435 1.485 1.954 1.901 N23 C61 22 C61 C24 C24 C 0 1 N N S 6.844 46.377 69.090 3.324 1.268 0.437 C24 C61 23 C61 O25 O25 O 0 1 N N N 7.356 45.427 68.117 3.233 2.503 -0.276 O25 C61 24 C61 C26 C26 C 0 1 N N N 5.928 45.642 70.068 4.316 1.418 1.592 C26 C61 25 C61 C27 C27 C 0 1 N N R 5.005 44.776 69.237 5.725 1.623 1.031 C27 C61 26 C61 C28 C28 C 0 1 N N N 4.264 43.699 70.174 6.689 1.940 2.176 C28 C61 27 C61 C29 C29 C 0 1 N N N 3.894 45.566 68.506 6.174 0.366 0.330 C29 C61 28 C61 O30 O30 O 0 1 N N N 3.071 46.254 69.121 5.440 -0.598 0.284 O30 C61 29 C61 N31 N31 N 0 1 N N N 3.846 45.415 67.194 7.392 0.314 -0.245 N31 C61 30 C61 C32 C32 C 0 1 N N N 2.801 45.983 66.379 7.828 -0.907 -0.927 C32 C61 31 C61 C33 C33 C 0 1 N N N 2.641 47.450 66.366 9.237 -0.702 -1.488 C33 C61 32 C61 C34 C34 C 0 1 N N N 1.518 47.862 65.393 9.693 -1.977 -2.199 C34 C61 33 C61 C35 C35 C 0 1 N N N 1.860 49.195 64.681 11.102 -1.773 -2.760 C35 C61 34 C61 H2C1 1H2C H 0 0 N N N 15.869 44.187 68.739 -9.408 3.421 -3.064 H2C1 C61 35 C61 H2C2 2H2C H 0 0 N N N 16.767 43.294 70.013 -10.868 3.473 -2.047 H2C2 C61 36 C61 H2C3 3H2C H 0 0 N N N 14.971 43.333 70.040 -9.340 4.158 -1.446 H2C3 C61 37 C61 H4C1 1H4C H 0 0 N N N 14.300 46.156 69.886 -7.619 1.875 -2.435 H4C1 C61 38 C61 H4C2 2H4C H 0 0 N N N 13.891 44.667 70.786 -7.551 2.612 -0.816 H4C2 C61 39 C61 H5C1 1H5C H 0 0 N N N 14.380 45.663 72.906 -8.192 0.443 0.200 H5C1 C61 40 C61 H5C2 2H5C H 0 0 N N N 15.403 46.941 72.179 -8.260 -0.295 -1.418 H5C2 C61 41 C61 H6C1 1H6C H 0 0 N N N 13.353 47.867 71.056 -5.861 0.232 -1.760 H6C1 C61 42 C61 H6C2 2H6C H 0 0 N N N 12.371 46.647 71.957 -5.793 0.970 -0.142 H6C2 C61 43 C61 H9C1 1H9C H 0 0 N N N 12.927 49.865 76.585 -4.496 -5.366 0.736 H9C1 C61 44 C61 H9C2 2H9C H 0 0 N N N 13.814 51.419 76.431 -4.427 -4.627 2.354 H9C2 C61 45 C61 H9C3 3H9C H 0 0 N N N 12.040 51.365 76.150 -5.945 -5.351 1.770 H9C3 C61 46 C61 H10 H10 H 0 1 N N N 11.170 47.902 71.435 -3.953 0.322 -0.908 H10 C61 47 C61 H13 H13 H 0 1 N N N 11.100 52.083 74.094 -2.880 -4.072 1.057 H13 C61 48 C61 H14 H14 H 0 1 N N N 9.294 51.615 72.448 -1.072 -2.582 0.301 H14 C61 49 C61 H161 1H16 H 0 0 N N N 8.368 48.596 71.220 -0.729 -0.621 -1.603 H161 C61 50 C61 H162 2H16 H 0 0 N N N 8.415 50.271 70.617 -1.717 0.799 -1.184 H162 C61 51 C61 H17 H17 H 0 1 N N N 10.643 48.336 69.780 -0.158 -0.749 0.916 H17 C61 52 C61 H18 H18 H 0 1 N N N 10.753 50.848 69.256 -0.319 1.486 2.071 H18 C61 53 C61 H211 1H21 H 0 0 N N N 8.082 48.562 68.206 1.370 0.076 -0.914 H211 C61 54 C61 H212 2H21 H 0 0 N N N 9.368 47.307 68.151 0.769 1.724 -0.611 H212 C61 55 C61 H191 1H19 H 0 0 N N N 10.045 49.506 66.800 -2.193 2.125 -0.251 H191 C61 56 C61 H192 2H19 H 0 0 N N N 11.548 50.343 67.316 -1.876 3.161 1.162 H192 C61 57 C61 H193 3H19 H 0 0 N N N 11.214 48.669 67.876 -0.579 2.837 -0.014 H193 C61 58 C61 H201 1H20 H 0 0 N N N 8.264 51.067 69.255 -1.971 -0.380 2.432 H201 C61 59 C61 H202 2H20 H 0 0 N N N 9.135 51.845 67.891 -2.668 1.237 2.688 H202 C61 60 C61 H203 3H20 H 0 0 N N N 8.275 50.288 67.637 -3.007 0.350 1.183 H203 C61 61 C61 H22 H22 H 0 1 N N N 7.567 47.762 70.598 2.017 -0.045 1.536 H22 C61 62 C61 H231 1H23 H 0 0 N N N 9.089 45.409 69.779 2.121 2.069 2.676 H231 C61 63 C61 H232 2H23 H 0 0 N N N 9.735 46.587 70.707 1.355 2.824 1.408 H232 C61 64 C61 H24 H24 H 0 1 N N N 6.262 47.152 68.570 3.667 0.484 -0.238 H24 C61 65 C61 H25 H25 H 0 1 N N N 7.468 45.860 67.279 2.933 3.248 0.264 H25 C61 66 C61 H261 1H26 H 0 0 N N N 6.521 45.020 70.755 4.039 2.279 2.200 H261 C61 67 C61 H262 2H26 H 0 0 N N N 5.354 46.354 70.680 4.297 0.517 2.206 H262 C61 68 C61 H27 H27 H 0 1 N N N 5.655 44.305 68.485 5.717 2.451 0.322 H27 C61 69 C61 H281 1H28 H 0 0 N N N 4.095 42.773 69.606 6.316 2.797 2.737 H281 C61 70 C61 H282 2H28 H 0 0 N N N 4.892 43.482 71.050 6.764 1.077 2.837 H282 C61 71 C61 H283 3H28 H 0 0 N N N 3.298 44.106 70.507 7.673 2.173 1.769 H283 C61 72 C61 H31 H31 H 0 1 N N N 4.566 44.884 66.747 7.979 1.086 -0.208 H31 C61 73 C61 H321 1H32 H 0 0 N N N 3.011 45.680 65.343 7.836 -1.735 -0.218 H321 C61 74 C61 H322 2H32 H 0 0 N N N 1.868 45.607 66.825 7.142 -1.133 -1.742 H322 C61 75 C61 H331 1H33 H 0 0 N N N 2.384 47.794 67.379 9.229 0.126 -2.196 H331 C61 76 C61 H332 2H33 H 0 0 N N N 3.585 47.908 66.036 9.924 -0.476 -0.672 H332 C61 77 C61 H341 1H34 H 0 0 N N N 1.395 47.074 64.636 9.701 -2.806 -1.490 H341 C61 78 C61 H342 2H34 H 0 0 N N N 0.589 47.999 65.967 9.006 -2.204 -3.015 H342 C61 79 C61 H351 1H35 H 0 0 N N N 1.941 49.999 65.427 11.094 -0.945 -3.469 H351 C61 80 C61 H352 2H35 H 0 0 N N N 2.817 49.091 64.149 11.788 -1.546 -1.944 H352 C61 81 C61 H353 3H35 H 0 0 N N N 1.065 49.441 63.962 11.427 -2.681 -3.267 H353 C61 82 # 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 C61 C2 O3 SING N N 1 C61 C2 H2C1 SING N N 2 C61 C2 H2C2 SING N N 3 C61 C2 H2C3 SING N N 4 C61 O3 C4 SING N N 5 C61 C4 C5 SING N N 6 C61 C4 H4C1 SING N N 7 C61 C4 H4C2 SING N N 8 C61 C5 C6 SING N N 9 C61 C5 H5C1 SING N N 10 C61 C5 H5C2 SING N N 11 C61 C6 O7 SING N N 12 C61 C6 H6C1 SING N N 13 C61 C6 H6C2 SING N N 14 C61 O7 C11 SING N N 15 C61 O8 C9 SING N N 16 C61 O8 C12 SING N N 17 C61 C9 H9C1 SING N N 18 C61 C9 H9C2 SING N N 19 C61 C9 H9C3 SING N N 20 C61 C10 C11 DOUB Y N 21 C61 C10 C15 SING Y N 22 C61 C10 H10 SING N N 23 C61 C11 C12 SING Y N 24 C61 C12 C13 DOUB Y N 25 C61 C13 C14 SING Y N 26 C61 C13 H13 SING N N 27 C61 C14 C15 DOUB Y N 28 C61 C14 H14 SING N N 29 C61 C15 C16 SING N N 30 C61 C16 C17 SING N N 31 C61 C16 H161 SING N N 32 C61 C16 H162 SING N N 33 C61 C17 C18 SING N N 34 C61 C17 C21 SING N N 35 C61 C17 H17 SING N N 36 C61 C18 C19 SING N N 37 C61 C18 C20 SING N N 38 C61 C18 H18 SING N N 39 C61 C19 H191 SING N N 40 C61 C19 H192 SING N N 41 C61 C19 H193 SING N N 42 C61 C20 H201 SING N N 43 C61 C20 H202 SING N N 44 C61 C20 H203 SING N N 45 C61 C21 C22 SING N N 46 C61 C21 H211 SING N N 47 C61 C21 H212 SING N N 48 C61 C22 N23 SING N N 49 C61 C22 C24 SING N N 50 C61 C22 H22 SING N N 51 C61 N23 H231 SING N N 52 C61 N23 H232 SING N N 53 C61 C24 O25 SING N N 54 C61 C24 C26 SING N N 55 C61 C24 H24 SING N N 56 C61 O25 H25 SING N N 57 C61 C26 C27 SING N N 58 C61 C26 H261 SING N N 59 C61 C26 H262 SING N N 60 C61 C27 C28 SING N N 61 C61 C27 C29 SING N N 62 C61 C27 H27 SING N N 63 C61 C28 H281 SING N N 64 C61 C28 H282 SING N N 65 C61 C28 H283 SING N N 66 C61 C29 O30 DOUB N N 67 C61 C29 N31 SING N N 68 C61 N31 C32 SING N N 69 C61 N31 H31 SING N N 70 C61 C32 C33 SING N N 71 C61 C32 H321 SING N N 72 C61 C32 H322 SING N N 73 C61 C33 C34 SING N N 74 C61 C33 H331 SING N N 75 C61 C33 H332 SING N N 76 C61 C34 C35 SING N N 77 C61 C34 H341 SING N N 78 C61 C34 H342 SING N N 79 C61 C35 H351 SING N N 80 C61 C35 H352 SING N N 81 C61 C35 H353 SING N N 82 # 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 C61 SMILES ACDLabs 10.04 "O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1" C61 SMILES_CANONICAL CACTVS 3.341 "CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C" C61 SMILES CACTVS 3.341 "CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c(OCCCOC)c1)C(C)C" C61 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O" C61 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O" C61 InChI InChI 1.03 "InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1" C61 InChIKey InChI 1.03 HMXUWQWZWZLSAO-KAMZKSLDSA-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 C61 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-2,8-dimethylnonanamide" C61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-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 C61 "Create component" 2007-05-21 RCSB C61 "Modify descriptor" 2011-06-04 RCSB #