data_03D # _chem_comp.id 03D _chem_comp.name "(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H49 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-12 _chem_comp.pdbx_modified_date 2011-08-19 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 503.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03D _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HRN _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 03D C1 C1 C 0 1 N N S 37.266 60.556 45.454 2.758 0.238 -0.937 C1 03D 1 03D C2 C2 C 0 1 N N S 38.035 59.405 46.153 4.026 0.252 -0.080 C2 03D 2 03D C3 C3 C 0 1 N N N 37.288 58.956 47.424 5.252 0.373 -0.987 C3 03D 3 03D C4 C4 C 0 1 Y N N 37.825 57.524 47.878 6.491 0.509 -0.140 C4 03D 4 03D C5 C5 C 0 1 Y N N 38.594 57.412 48.984 7.184 -0.619 0.258 C5 03D 5 03D C6 C6 C 0 1 Y N N 39.022 56.174 49.407 8.321 -0.493 1.035 C6 03D 6 03D C7 C7 C 0 1 Y N N 38.648 55.062 48.756 8.765 0.760 1.413 C7 03D 7 03D C8 C8 C 0 1 Y N N 37.876 55.162 47.664 8.072 1.888 1.015 C8 03D 8 03D C9 C9 C 0 1 Y N N 37.437 56.367 47.225 6.938 1.763 0.234 C9 03D 9 03D O10 O10 O 0 1 N N N 37.055 61.519 46.476 2.852 -0.803 -1.910 O10 03D 10 03D O11 O11 O 0 1 N N N 39.298 59.921 46.579 4.106 -0.961 0.671 O11 03D 11 03D C12 C12 C 0 1 N N N 36.020 60.911 42.698 -0.934 0.108 0.055 C12 03D 12 03D C13 C13 C 0 1 N N R 37.120 61.860 43.163 0.261 0.178 -0.860 C13 03D 13 03D C14 C14 C 0 1 N N N 38.027 61.202 44.266 1.541 -0.007 -0.042 C14 03D 14 03D C15 C15 C 0 1 N N N 37.024 62.880 40.761 -1.005 -0.632 -2.855 C15 03D 15 03D C16 C16 C 0 1 N N N 37.767 63.880 39.970 -2.153 -1.642 -2.895 C16 03D 16 03D C17 C17 C 0 1 N N N 36.735 64.320 40.916 -1.179 -1.545 -4.071 C17 03D 17 03D C18 C18 C 0 1 N N N 37.935 62.330 41.891 0.164 -0.928 -1.913 C18 03D 18 03D O19 O19 O 0 1 N N N 36.279 59.882 42.112 -0.784 -0.154 1.230 O19 03D 19 03D C20 C20 C 0 1 N N R 32.712 61.347 41.583 -3.992 -0.965 0.550 C20 03D 20 03D C21 C21 C 0 1 N N S 33.630 60.417 42.522 -3.315 0.405 0.479 C21 03D 21 03D C22 C22 C 0 1 N N N 32.745 59.944 43.748 -4.315 1.442 -0.035 C22 03D 22 03D C23 C23 C 0 1 N N N 33.485 58.920 44.663 -3.678 2.832 0.012 C23 03D 23 03D C24 C24 C 0 1 N N N 32.617 58.589 45.923 -4.630 3.852 -0.617 C24 03D 24 03D C25 C25 C 0 1 N N N 33.385 57.517 46.780 -3.992 5.242 -0.570 C25 03D 25 03D C26 C26 C 0 1 N N N 33.563 56.197 45.963 -3.720 5.629 0.886 C26 03D 26 03D C27 C27 C 0 1 N N N 34.444 56.523 44.731 -2.768 4.609 1.515 C27 03D 27 03D C28 C28 C 0 1 N N N 33.690 57.568 43.882 -3.405 3.219 1.467 C28 03D 28 03D N29 N29 N 0 1 N N N 34.745 61.240 43.008 -2.170 0.337 -0.432 N29 03D 29 03D O30 O30 O 0 1 N N N 32.505 62.640 42.188 -4.449 -1.339 -0.752 O30 03D 30 03D C31 C31 C 0 1 N N S 33.330 61.562 40.173 -2.990 -2.004 1.056 C31 03D 31 03D C32 C32 C 0 1 N N N 32.460 62.555 39.351 -3.667 -3.374 1.127 C32 03D 32 03D C33 C33 C 0 1 N N N 33.110 62.846 37.990 -2.634 -4.435 1.513 C33 03D 33 03D C34 C34 C 0 1 N N N 32.062 63.488 37.074 -3.334 -5.782 1.705 C34 03D 34 03D C35 C35 C 0 1 N N N 34.327 63.767 38.109 -1.589 -4.557 0.403 C35 03D 35 03D O36 O36 O 0 1 N N N 33.570 60.300 39.533 -2.534 -1.631 2.358 O36 03D 36 03D H1 H1 H 0 1 N N N 36.340 60.167 45.006 2.650 1.199 -1.441 H1 03D 37 03D H2 H2 H 0 1 N N N 38.136 58.561 45.455 3.994 1.101 0.603 H2 03D 38 03D H3 H3 H 0 1 N N N 37.462 59.685 48.229 5.334 -0.519 -1.609 H3 03D 39 03D H3A H3A H 0 1 N N N 36.210 58.894 47.213 5.148 1.251 -1.623 H3A 03D 40 03D H5 H5 H 0 1 N N N 38.873 58.296 49.537 6.837 -1.598 -0.037 H5 03D 41 03D H6 H6 H 0 1 N N N 39.665 56.097 50.271 8.862 -1.375 1.346 H6 03D 42 03D H7 H7 H 0 1 N N N 38.967 54.092 49.109 9.652 0.858 2.020 H7 03D 43 03D H8 H8 H 0 1 N N N 37.599 54.268 47.125 8.418 2.867 1.311 H8 03D 44 03D H9 H9 H 0 1 N N N 36.785 56.424 46.366 6.399 2.644 -0.081 H9 03D 45 03D HO10 HO10 H 0 0 N N N 36.589 61.117 47.199 2.950 -1.688 -1.531 HO10 03D 46 03D HO11 HO11 H 0 0 N N N 39.791 59.234 47.012 4.138 -1.760 0.126 HO11 03D 47 03D H13 H13 H 0 1 N N N 36.679 62.744 43.647 0.284 1.150 -1.354 H13 03D 48 03D H14 H14 H 0 1 N N N 38.675 61.990 44.676 1.577 -1.024 0.350 H14 03D 49 03D H14A H14A H 0 0 N N N 38.618 60.411 43.781 1.549 0.702 0.786 H14A 03D 50 03D H15 H15 H 0 1 N N N 36.411 61.990 40.557 -1.256 0.421 -2.977 H15 03D 51 03D H16 H16 H 0 1 N N N 38.843 64.105 39.925 -2.077 -2.516 -2.249 H16 03D 52 03D H16A H16A H 0 0 N N N 37.849 64.018 38.882 -3.161 -1.253 -3.042 H16A 03D 53 03D H17 H17 H 0 1 N N N 35.807 64.888 40.755 -1.546 -1.092 -4.992 H17 03D 54 03D H17A H17A H 0 0 N N N 36.800 64.975 41.797 -0.462 -2.356 -4.198 H17A 03D 55 03D H18 H18 H 0 1 N N N 38.627 63.128 42.198 1.091 -0.968 -2.484 H18 03D 56 03D H18A H18A H 0 0 N N N 38.492 61.467 41.498 -0.001 -1.885 -1.419 H18A 03D 57 03D H20 H20 H 0 1 N N N 31.755 60.817 41.472 -4.841 -0.916 1.232 H20 03D 58 03D H21 H21 H 0 1 N N N 34.016 59.542 41.979 -2.972 0.692 1.473 H21 03D 59 03D H22 H22 H 0 1 N N N 32.487 60.827 44.352 -4.590 1.204 -1.062 H22 03D 60 03D H22A H22A H 0 0 N N N 31.835 59.466 43.356 -5.207 1.430 0.592 H22A 03D 61 03D H23 H23 H 0 1 N N N 34.447 59.363 44.960 -2.740 2.821 -0.542 H23 03D 62 03D H24 H24 H 0 1 N N N 32.458 59.500 46.518 -4.824 3.576 -1.653 H24 03D 63 03D H24A H24A H 0 0 N N N 31.641 58.190 45.611 -5.568 3.863 -0.062 H24A 03D 64 03D H25 H25 H 0 1 N N N 34.376 57.912 47.050 -3.054 5.230 -1.124 H25 03D 65 03D H25A H25A H 0 0 N N N 32.809 57.303 47.692 -4.670 5.968 -1.018 H25A 03D 66 03D H26 H26 H 0 1 N N N 34.050 55.431 46.584 -3.266 6.619 0.919 H26 03D 67 03D H26A H26A H 0 0 N N N 32.583 55.819 45.637 -4.658 5.640 1.440 H26A 03D 68 03D H27 H27 H 0 1 N N N 35.414 56.928 45.056 -1.830 4.598 0.960 H27 03D 69 03D H27A H27A H 0 0 N N N 34.620 55.612 44.140 -2.574 4.885 2.551 H27A 03D 70 03D H28 H28 H 0 1 N N N 32.703 57.161 43.617 -4.344 3.231 2.022 H28 03D 71 03D H28A H28A H 0 0 N N N 34.275 57.771 42.973 -2.727 2.493 1.915 H28A 03D 72 03D HN29 HN29 H 0 0 N N N 34.561 62.046 43.570 -2.301 0.457 -1.385 HN29 03D 73 03D HO30 HO30 H 0 0 N N N 32.127 62.529 43.052 -3.737 -1.500 -1.387 HO30 03D 74 03D H31 H31 H 0 1 N N N 34.319 62.037 40.257 -2.141 -2.053 0.374 H31 03D 75 03D H32 H32 H 0 1 N N N 31.466 62.112 39.188 -4.460 -3.350 1.874 H32 03D 76 03D H32A H32A H 0 0 N N N 32.362 63.496 39.911 -4.093 -3.620 0.154 H32A 03D 77 03D H33 H33 H 0 1 N N N 33.467 61.894 37.571 -2.145 -4.144 2.442 H33 03D 78 03D H34 H34 H 0 1 N N N 32.513 63.703 36.094 -3.823 -6.073 0.776 H34 03D 79 03D H34A H34A H 0 0 N N N 31.216 62.797 36.945 -2.598 -6.537 1.980 H34A 03D 80 03D H34B H34B H 0 0 N N N 31.705 64.425 37.526 -4.078 -5.695 2.496 H34B 03D 81 03D H35 H35 H 0 1 N N N 34.753 63.943 37.110 -0.853 -5.312 0.678 H35 03D 82 03D H35A H35A H 0 0 N N N 34.019 64.726 38.550 -2.078 -4.848 -0.527 H35A 03D 83 03D H35B H35B H 0 0 N N N 35.083 63.294 38.752 -1.091 -3.597 0.266 H35B 03D 84 03D HO36 HO36 H 0 0 N N N 33.947 60.447 38.674 -3.238 -1.568 3.018 HO36 03D 85 # 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 03D C14 C1 SING N N 1 03D C1 C2 SING N N 2 03D C1 O10 SING N N 3 03D C1 H1 SING N N 4 03D C2 O11 SING N N 5 03D C2 C3 SING N N 6 03D C2 H2 SING N N 7 03D C3 C4 SING N N 8 03D C3 H3 SING N N 9 03D C3 H3A SING N N 10 03D C9 C4 DOUB Y N 11 03D C4 C5 SING Y N 12 03D C5 C6 DOUB Y N 13 03D C5 H5 SING N N 14 03D C7 C6 SING Y N 15 03D C6 H6 SING N N 16 03D C8 C7 DOUB Y N 17 03D C7 H7 SING N N 18 03D C9 C8 SING Y N 19 03D C8 H8 SING N N 20 03D C9 H9 SING N N 21 03D O10 HO10 SING N N 22 03D O11 HO11 SING N N 23 03D O19 C12 DOUB N N 24 03D C12 N29 SING N N 25 03D C12 C13 SING N N 26 03D C18 C13 SING N N 27 03D C13 C14 SING N N 28 03D C13 H13 SING N N 29 03D C14 H14 SING N N 30 03D C14 H14A SING N N 31 03D C16 C15 SING N N 32 03D C15 C17 SING N N 33 03D C15 C18 SING N N 34 03D C15 H15 SING N N 35 03D C16 C17 SING N N 36 03D C16 H16 SING N N 37 03D C16 H16A SING N N 38 03D C17 H17 SING N N 39 03D C17 H17A SING N N 40 03D C18 H18 SING N N 41 03D C18 H18A SING N N 42 03D C31 C20 SING N N 43 03D C20 O30 SING N N 44 03D C20 C21 SING N N 45 03D C20 H20 SING N N 46 03D C21 N29 SING N N 47 03D C21 C22 SING N N 48 03D C21 H21 SING N N 49 03D C22 C23 SING N N 50 03D C22 H22 SING N N 51 03D C22 H22A SING N N 52 03D C28 C23 SING N N 53 03D C23 C24 SING N N 54 03D C23 H23 SING N N 55 03D C24 C25 SING N N 56 03D C24 H24 SING N N 57 03D C24 H24A SING N N 58 03D C26 C25 SING N N 59 03D C25 H25 SING N N 60 03D C25 H25A SING N N 61 03D C27 C26 SING N N 62 03D C26 H26 SING N N 63 03D C26 H26A SING N N 64 03D C28 C27 SING N N 65 03D C27 H27 SING N N 66 03D C27 H27A SING N N 67 03D C28 H28 SING N N 68 03D C28 H28A SING N N 69 03D N29 HN29 SING N N 70 03D O30 HO30 SING N N 71 03D C32 C31 SING N N 72 03D O36 C31 SING N N 73 03D C31 H31 SING N N 74 03D C33 C32 SING N N 75 03D C32 H32 SING N N 76 03D C32 H32A SING N N 77 03D C34 C33 SING N N 78 03D C33 C35 SING N N 79 03D C33 H33 SING N N 80 03D C34 H34 SING N N 81 03D C34 H34A SING N N 82 03D C34 H34B SING N N 83 03D C35 H35 SING N N 84 03D C35 H35A SING N N 85 03D C35 H35B SING N N 86 03D O36 HO36 SING N N 87 # 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 03D SMILES ACDLabs 12.01 "O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3" 03D InChI InChI 1.03 "InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1" 03D InChIKey InChI 1.03 LRMIUNSMKAGCAH-ZGLCPUQGSA-N 03D SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3" 03D SMILES CACTVS 3.370 "CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC2CC2)C[CH](O)[CH](O)Cc3ccccc3" 03D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@@H]([C@H](Cc3ccccc3)O)O)O)O" 03D SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2CC2)CC(C(Cc3ccccc3)O)O)O)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 03D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide" 03D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-6-methyl-3,4-bis(oxidanyl)heptan-2-yl]-2-(cyclopropylmethyl)-4,5-bis(oxidanyl)-6-phenyl-hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 03D "Create component" 2011-08-12 RCSB #