data_C39
# 
_chem_comp.id                                    C39 
_chem_comp.name                                  N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H47 N3 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                        493.679 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C39 
_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 
C39 C1   C1   C 0 1 N N N 15.512 43.043 70.278 6.811  6.844  0.097  C1   C39 1  
C39 O2   O2   O 0 1 N N N 15.737 44.398 70.601 5.878  5.765  0.012  O2   C39 2  
C39 C3   C3   C 0 1 N N N 14.581 45.153 70.271 6.471  4.471  0.146  C3   C39 3  
C39 C4   C4   C 0 1 N N N 13.899 45.674 71.536 5.385  3.399  0.040  C4   C39 4  
C39 C5   C5   C 0 1 N N N 13.606 47.168 71.488 6.020  2.014  0.184  C5   C39 5  
C39 O6   O6   O 0 1 N N N 12.703 47.557 72.515 5.006  1.013  0.085  O6   C39 6  
C39 C7   C7   C 0 1 Y N N 12.681 48.842 73.037 5.404  -0.280 0.192  C7   C39 7  
C39 C8   C8   C 0 1 Y N N 13.873 49.217 73.595 6.743  -0.582 0.389  C8   C39 8  
C39 C9   C9   C 0 1 Y N N 14.002 50.483 74.091 7.147  -1.898 0.498  C9   C39 9  
C39 C10  C10  C 0 1 Y N N 12.953 51.370 74.024 6.221  -2.924 0.413  C10  C39 10 
C39 C11  C11  C 0 1 Y N N 11.755 51.027 73.473 4.886  -2.642 0.218  C11  C39 11 
C39 C12  C12  C 0 1 Y N N 11.617 49.763 72.991 4.463  -1.315 0.111  C12  C39 12 
C39 C13  C13  C 0 1 N N N 10.459 49.442 72.317 3.035  -1.006 -0.093 C13  C39 13 
C39 O14  O14  O 0 1 N N N 9.382  49.578 72.862 2.671  0.150  -0.190 O14  C39 14 
C39 N15  N15  N 0 1 N N N 10.560 48.687 71.258 2.134  -2.005 -0.170 N15  C39 15 
C39 C16  C16  C 0 1 N N N 9.442  47.901 70.804 0.715  -1.698 -0.372 C16  C39 16 
C39 C17  C17  C 0 1 N N S 9.392  47.917 69.310 -0.068 -3.000 -0.554 C17  C39 17 
C39 C18  C18  C 0 1 N N N 9.800  49.260 68.680 0.400  -3.702 -1.830 C18  C39 18 
C39 C19  C19  C 0 1 N N N 11.295 49.422 68.404 -0.333 -5.037 -1.975 C19  C39 19 
C39 C20  C20  C 0 1 N N N 9.175  50.511 69.295 0.093  -2.818 -3.040 C20  C39 20 
C39 C21  C21  C 0 1 N N N 8.000  47.610 68.832 -1.561 -2.685 -0.663 C21  C39 21 
C39 C22  C22  C 0 1 N N S 7.150  46.477 69.322 -2.060 -2.115 0.666  C22  C39 22 
C39 N23  N23  N 0 1 N N N 7.983  45.327 69.501 -1.960 -3.144 1.710  N23  C39 23 
C39 C24  C24  C 0 1 N N S 6.090  46.055 68.324 -3.519 -1.679 0.518  C24  C39 24 
C39 O25  O25  O 0 1 N N N 6.788  45.218 67.403 -4.319 -2.806 0.154  O25  C39 25 
C39 C26  C26  C 0 1 N N N 4.959  45.279 68.907 -4.018 -1.108 1.847  C26  C39 26 
C39 C27  C27  C 0 1 N N R 3.751  45.145 68.024 -5.427 -0.541 1.662  C27  C39 27 
C39 C28  C28  C 0 1 N N N 2.810  44.158 68.653 -5.990 -0.119 3.020  C28  C39 28 
C39 C29  C29  C 0 1 N N N 3.017  46.429 67.848 -5.371 0.655  0.748  C29  C39 29 
C39 O30  O30  O 0 1 N N N 3.100  47.277 68.708 -4.308 1.019  0.289  O30  C39 30 
C39 N31  N31  N 0 1 N N N 2.284  46.673 66.805 -6.501 1.322  0.439  N31  C39 31 
C39 C32  C32  C 0 1 N N N 2.406  47.942 66.147 -6.446 2.485  -0.450 C32  C39 32 
C39 C33  C33  C 0 1 N N N 2.021  47.767 64.710 -7.855 3.052  -0.635 C33  C39 33 
C39 C34  C34  C 0 1 N N N 2.403  48.995 63.899 -7.798 4.267  -1.563 C34  C39 34 
C39 C35  C35  C 0 1 N N N 2.894  48.620 62.464 -9.207 4.834  -1.749 C35  C39 35 
C39 H1C1 1H1C H 0 0 N N N 15.453 42.931 69.185 6.282  7.791  -0.014 H1C1 C39 36 
C39 H1C2 2H1C H 0 0 N N N 16.340 42.431 70.665 7.310  6.817  1.066  H1C2 C39 37 
C39 H1C3 3H1C H 0 0 N N N 14.567 42.710 70.732 7.552  6.746  -0.696 H1C3 C39 38 
C39 H3C1 1H3C H 0 0 N N N 14.876 46.007 69.644 7.205  4.325  -0.646 H3C1 C39 39 
C39 H3C2 2H3C H 0 0 N N N 13.876 44.505 69.729 6.963  4.396  1.116  H3C2 C39 40 
C39 H4C1 1H4C H 0 0 N N N 12.945 45.140 71.658 4.650  3.546  0.832  H4C1 C39 41 
C39 H4C2 2H4C H 0 0 N N N 14.588 45.501 72.376 4.893  3.474  -0.930 H4C2 C39 42 
C39 H5C1 1H5C H 0 0 N N N 14.549 47.718 71.619 6.754  1.867  -0.608 H5C1 C39 43 
C39 H5C2 2H5C H 0 0 N N N 13.144 47.398 70.517 6.511  1.939  1.154  H5C2 C39 44 
C39 H8   H8   H 0 1 N N N 14.699 48.523 73.642 7.471  0.213  0.457  H8   C39 45 
C39 H9   H9   H 0 1 N N N 14.935 50.790 74.539 8.191  -2.128 0.650  H9   C39 46 
C39 H10  H10  H 0 1 N N N 13.083 52.367 74.419 6.546  -3.951 0.499  H10  C39 47 
C39 H11  H11  H 0 1 N N N 10.942 51.736 73.421 4.168  -3.446 0.151  H11  C39 48 
C39 H15  H15  H 0 1 N N N 11.424 48.654 70.756 2.424  -2.927 -0.093 H15  C39 49 
C39 H161 1H16 H 0 0 N N N 9.556  46.865 71.155 0.333  -1.162 0.496  H161 C39 50 
C39 H162 2H16 H 0 0 N N N 8.510  48.325 71.205 0.601  -1.078 -1.261 H162 C39 51 
C39 H17  H17  H 0 1 N N N 10.119 47.154 68.995 0.105  -3.650 0.303  H17  C39 52 
C39 H18  H18  H 0 1 N N N 9.325  49.179 67.691 1.474  -3.881 -1.774 H18  C39 53 
C39 H211 1H21 H 0 0 N N N 7.420  48.514 69.071 -1.722 -1.955 -1.455 H211 C39 54 
C39 H212 2H21 H 0 0 N N N 8.202  47.287 67.800 -2.109 -3.599 -0.894 H212 C39 55 
C39 H191 1H19 H 0 0 N N N 11.466 49.461 67.318 -1.394 -4.853 -2.142 H191 C39 56 
C39 H192 2H19 H 0 0 N N N 11.654 50.354 68.865 0.078  -5.587 -2.822 H192 C39 57 
C39 H193 3H19 H 0 0 N N N 11.841 48.568 68.830 -0.204 -5.623 -1.065 H193 C39 58 
C39 H201 1H20 H 0 0 N N N 9.025  50.354 70.373 0.685  -1.904 -2.983 H201 C39 59 
C39 H202 2H20 H 0 0 N N N 9.845  51.370 69.139 0.343  -3.355 -3.955 H202 C39 60 
C39 H203 3H20 H 0 0 N N N 8.205  50.710 68.815 -0.967 -2.565 -3.046 H203 C39 61 
C39 H22  H22  H 0 1 N N N 6.667  46.827 70.246 -1.451 -1.255 0.945  H22  C39 62 
C39 H231 1H23 H 0 0 N N N 8.177  44.914 68.611 -2.434 -3.990 1.430  H231 C39 63 
C39 H232 2H23 H 0 0 N N N 8.841  45.601 69.935 -0.996 -3.330 1.943  H232 C39 64 
C39 H24  H24  H 0 1 N N N 5.625  46.951 67.887 -3.594 -0.915 -0.256 H24  C39 65 
C39 H25  H25  H 0 1 N N N 6.943  45.695 66.596 -4.300 -3.526 0.799  H25  C39 66 
C39 H261 1H26 H 0 0 N N N 5.328  44.265 69.122 -4.041 -1.899 2.597  H261 C39 67 
C39 H262 2H26 H 0 0 N N N 4.630  45.836 69.797 -3.348 -0.314 2.177  H262 C39 68 
C39 H27  H27  H 0 1 N N N 4.102  44.817 67.034 -6.071 -1.304 1.223  H27  C39 69 
C39 H281 1H28 H 0 0 N N N 2.580  43.359 67.932 -7.025 0.202  2.901  H281 C39 70 
C39 H282 2H28 H 0 0 N N N 3.280  43.721 69.546 -5.949 -0.963 3.709  H282 C39 71 
C39 H283 3H28 H 0 0 N N N 1.880  44.671 68.941 -5.398 0.705  3.419  H283 C39 72 
C39 H31  H31  H 0 1 N N N 1.643  45.985 66.465 -7.351 1.031  0.805  H31  C39 73 
C39 H321 1H32 H 0 0 N N N 1.741  48.676 66.625 -5.803 3.247  -0.011 H321 C39 74 
C39 H322 2H32 H 0 0 N N N 3.441  48.307 66.219 -6.045 2.184  -1.418 H322 C39 75 
C39 H331 1H33 H 0 0 N N N 2.544  46.890 64.302 -8.499 2.290  -1.074 H331 C39 76 
C39 H332 2H33 H 0 0 N N N 0.932  47.627 64.649 -8.256 3.353  0.333  H332 C39 77 
C39 H341 1H34 H 0 0 N N N 1.520  49.646 63.810 -7.154 5.029  -1.125 H341 C39 78 
C39 H342 2H34 H 0 0 N N N 3.228  49.504 64.419 -7.397 3.966  -2.531 H342 C39 79 
C39 H351 1H35 H 0 0 N N N 2.028  48.532 61.791 -9.608 5.135  -0.781 H351 C39 80 
C39 H352 2H35 H 0 0 N N N 3.570  49.404 62.091 -9.166 5.700  -2.410 H352 C39 81 
C39 H353 3H35 H 0 0 N N N 3.430  47.660 62.499 -9.851 4.071  -2.188 H353 C39 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 
C39 C1  O2   SING N N 1  
C39 O2  C3   SING N N 2  
C39 C3  C4   SING N N 3  
C39 C4  C5   SING N N 4  
C39 C5  O6   SING N N 5  
C39 O6  C7   SING N N 6  
C39 C7  C8   SING N N 7  
C39 C8  C9   DOUB N N 8  
C39 C9  C10  SING N N 9  
C39 C10 C11  DOUB N N 10 
C39 C7  C12  DOUB N N 11 
C39 C11 C12  SING N N 12 
C39 C12 C13  SING N N 13 
C39 C13 O14  DOUB N N 14 
C39 C13 N15  SING N N 15 
C39 N15 C16  SING Y N 16 
C39 C16 C17  SING Y N 17 
C39 C17 C18  SING Y N 18 
C39 C18 C19  SING N N 19 
C39 C18 C20  SING Y N 20 
C39 C17 C21  SING N N 21 
C39 C21 C22  SING Y N 22 
C39 C22 N23  SING N N 23 
C39 C22 C24  SING Y N 24 
C39 C24 O25  SING N N 25 
C39 C24 C26  SING N N 26 
C39 C26 C27  SING N N 27 
C39 C27 C28  SING N N 28 
C39 C27 C29  SING N N 29 
C39 C29 O30  DOUB N N 30 
C39 C29 N31  SING N N 31 
C39 N31 C32  SING N N 32 
C39 C32 C33  SING N N 33 
C39 C33 C34  SING N N 34 
C39 C34 C35  SING N N 35 
C39 C1  H1C1 SING N N 36 
C39 C1  H1C2 SING N N 37 
C39 C1  H1C3 SING N N 38 
C39 C3  H3C1 SING N N 39 
C39 C3  H3C2 SING N N 40 
C39 C4  H4C1 SING N N 41 
C39 C4  H4C2 SING N N 42 
C39 C5  H5C1 SING N N 43 
C39 C5  H5C2 SING N N 44 
C39 C8  H8   SING N N 45 
C39 C9  H9   SING N N 46 
C39 C10 H10  SING N N 47 
C39 C11 H11  SING N N 48 
C39 N15 H15  SING N N 49 
C39 C16 H161 SING N N 50 
C39 C16 H162 SING N N 51 
C39 C17 H17  SING N N 52 
C39 C18 H18  SING N N 53 
C39 C21 H211 SING N N 54 
C39 C21 H212 SING N N 55 
C39 C19 H191 SING N N 56 
C39 C19 H192 SING N N 57 
C39 C19 H193 SING N N 58 
C39 C20 H201 SING N N 59 
C39 C20 H202 SING N N 60 
C39 C20 H203 SING N N 61 
C39 C22 H22  SING N N 62 
C39 N23 H231 SING N N 63 
C39 N23 H232 SING N N 64 
C39 C24 H24  SING N N 65 
C39 O25 H25  SING N N 66 
C39 C26 H261 SING N N 67 
C39 C26 H262 SING N N 68 
C39 C27 H27  SING N N 69 
C39 C28 H281 SING N N 70 
C39 C28 H282 SING N N 71 
C39 C28 H283 SING N N 72 
C39 N31 H31  SING N N 73 
C39 C32 H321 SING N N 74 
C39 C32 H322 SING N N 75 
C39 C33 H331 SING N N 76 
C39 C33 H332 SING N N 77 
C39 C34 H341 SING N N 78 
C39 C34 H342 SING N N 79 
C39 C35 H351 SING N N 80 
C39 C35 H352 SING N N 81 
C39 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 
C39 SMILES           ACDLabs              10.04 O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c1ccccc1OCCCOC 
C39 InChI            InChI                1.02b 
InChI=1/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1/f/h29-30H 
C39 InChIKey         InChI                1.02b JYPXLSXKONMTFW-MEBIAWTADI 
C39 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C 
C39 SMILES           CACTVS               3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C 
C39 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O 
C39 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)C(C)CC(C(CC(CNC(=O)c1ccccc1OCCCOC)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 
C39 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide 
C39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,4S,5S,7R)-4-amino-8-butylamino-5-hydroxy-7-methyl-8-oxo-2-propan-2-yl-octyl]-2-(3-methoxypropoxy)benzamide      
# 
