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                    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                        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 InChI            InChI                1.02b InChI=1/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/f/h29H 
C61 InChIKey         InChI                1.02b HMXUWQWZWZLSAO-LTXSVWNBDP                                                                                                                                                                                     
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                                                                                                                                                         
# 
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 
# 
