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 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 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 Y N 7 C39 C8 C9 DOUB Y N 8 C39 C9 C10 SING Y N 9 C39 C10 C11 DOUB Y N 10 C39 C7 C12 DOUB Y N 11 C39 C11 C12 SING Y 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 N N 16 C39 C16 C17 SING N N 17 C39 C17 C18 SING N N 18 C39 C18 C19 SING N N 19 C39 C18 C20 SING N N 20 C39 C17 C21 SING N N 21 C39 C21 C22 SING N N 22 C39 C22 N23 SING N N 23 C39 C22 C24 SING N 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 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" C39 InChI InChI 1.03 "InChI=1S/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" C39 InChIKey InChI 1.03 JYPXLSXKONMTFW-HTDNTCHWSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C39 "Create component" 2007-05-21 RCSB C39 "Modify aromatic_flag" 2011-06-04 RCSB C39 "Modify descriptor" 2011-06-04 RCSB #