data_49W # _chem_comp.id 49W _chem_comp.name "N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H47 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-12-04 _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 609.801 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49W _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 4YA8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 49W O3 O1 O 0 1 N N N -65.770 -21.595 -16.799 0.231 -2.777 -0.530 O3 49W 1 49W C15 C1 C 0 1 N N N -64.816 -22.244 -17.246 0.170 -1.666 -0.041 C15 49W 2 49W C25 C2 C 0 1 Y N N -64.317 -23.500 -16.444 1.245 -0.684 -0.299 C25 49W 3 49W C24 C3 C 0 1 Y N N -63.114 -23.464 -15.743 1.126 0.621 0.175 C24 49W 4 49W C26 C4 C 0 1 Y N N -65.109 -24.669 -16.427 2.382 -1.065 -1.013 C26 49W 5 49W C27 C5 C 0 1 Y N N -64.689 -25.795 -15.710 3.391 -0.144 -1.256 C27 49W 6 49W N2 N1 N 0 1 N N N -65.514 -26.955 -15.725 4.528 -0.528 -1.971 N2 49W 7 49W C30 C6 C 0 1 N N N -64.961 -28.195 -15.883 5.309 -1.591 -1.541 C30 49W 8 49W C31 C7 C 0 1 N N N -65.796 -29.336 -15.905 5.945 -2.337 -2.461 C31 49W 9 49W C32 C8 C 0 1 N N N -67.158 -29.194 -15.772 5.792 -2.010 -3.884 C32 49W 10 49W C29 C9 C 0 1 N N N -67.708 -27.948 -15.620 5.307 -0.823 -4.247 C29 49W 11 49W C47 C10 C 0 1 N N N -66.874 -26.813 -15.599 4.918 0.181 -3.197 C47 49W 12 49W C22 C11 C 0 1 Y N N -63.477 -25.772 -15.007 3.273 1.158 -0.791 C22 49W 13 49W C23 C12 C 0 1 Y N N -62.687 -24.598 -15.021 2.141 1.543 -0.071 C23 49W 14 49W C28 C13 C 0 1 N N N -61.335 -24.552 -14.238 2.018 2.929 0.429 C28 49W 15 49W N3 N2 N 0 1 N N N -61.279 -23.941 -12.904 3.062 3.519 1.044 N3 49W 16 49W C33 C14 C 0 1 N N N -60.017 -23.885 -12.150 4.361 2.842 1.091 C33 49W 17 49W C34 C15 C 0 1 N N N -60.238 -24.457 -10.739 5.263 3.392 -0.016 C34 49W 18 49W C35 C16 C 0 1 N N N -59.324 -23.736 -9.727 6.560 2.582 -0.066 C35 49W 19 49W C36 C17 C 0 1 N N N -62.505 -23.382 -12.312 2.899 4.835 1.665 C36 49W 20 49W C37 C18 C 0 1 N N N -62.532 -21.866 -12.548 2.468 4.662 3.123 C37 49W 21 49W C38 C19 C 0 1 N N N -63.267 -21.217 -11.388 2.298 6.037 3.771 C38 49W 22 49W O6 O2 O 0 1 N N N -60.323 -25.023 -14.742 0.975 3.537 0.286 O6 49W 23 49W N1 N3 N 0 1 N N N -64.180 -21.847 -18.494 -0.881 -1.328 0.733 N1 49W 24 49W C11 C20 C 0 1 N N S -64.678 -20.676 -19.184 -1.887 -2.333 1.083 C11 49W 25 49W C14 C21 C 0 1 N N N -63.653 -19.579 -19.098 -1.528 -2.969 2.427 C14 49W 26 49W C19 C22 C 0 1 Y N N -63.392 -19.354 -17.589 -0.234 -3.730 2.293 C19 49W 27 49W C20 C23 C 0 1 Y N N -62.235 -19.847 -16.991 0.970 -3.094 2.534 C20 49W 28 49W C21 C24 C 0 1 Y N N -62.012 -19.651 -15.623 2.157 -3.792 2.411 C21 49W 29 49W C16 C25 C 0 1 Y N N -62.951 -18.966 -14.866 2.140 -5.126 2.047 C16 49W 30 49W C17 C26 C 0 1 Y N N -64.109 -18.485 -15.466 0.936 -5.761 1.807 C17 49W 31 49W C18 C27 C 0 1 Y N N -64.336 -18.674 -16.821 -0.251 -5.065 1.935 C18 49W 32 49W C10 C28 C 0 1 N N S -65.031 -20.986 -20.646 -3.260 -1.666 1.185 C10 49W 33 49W O2 O3 O 0 1 N N N -63.948 -20.697 -21.474 -3.237 -0.686 2.225 O2 49W 34 49W C9 C29 C 0 1 N N N -65.397 -22.438 -20.773 -3.599 -0.990 -0.145 C9 49W 35 49W N4 N4 N 0 1 N N N -64.982 -22.932 -22.071 -4.918 -0.350 -0.047 N4 49W 36 49W C7 C30 C 0 1 N N N -66.065 -23.718 -22.680 -5.278 0.310 -1.309 C7 49W 37 49W C12 C31 C 0 1 N N N -67.249 -22.799 -22.970 -4.235 1.381 -1.640 C12 49W 38 49W C13 C32 C 0 1 N N N -65.579 -24.330 -23.974 -5.318 -0.726 -2.433 C13 49W 39 49W C3 C33 C 0 1 Y N N -66.535 -24.873 -21.706 -6.633 0.955 -1.170 C3 49W 40 49W N5 N5 N 0 1 Y N N -65.597 -25.613 -20.976 -7.283 0.864 -0.026 N5 49W 41 49W C1 C34 C 0 1 Y N N -66.022 -26.620 -20.126 -8.471 1.412 0.141 C1 49W 42 49W C6 C35 C 0 1 Y N N -67.379 -26.900 -20.008 -9.081 2.106 -0.888 C6 49W 43 49W C5 C36 C 0 1 Y N N -68.307 -26.170 -20.734 -8.427 2.222 -2.105 C5 49W 44 49W C4 C37 C 0 1 Y N N -67.887 -25.155 -21.584 -7.177 1.638 -2.241 C4 49W 45 49W H1 H1 H 0 1 N N N -62.509 -22.569 -15.752 0.249 0.917 0.731 H1 49W 46 49W H2 H2 H 0 1 N N N -66.043 -24.694 -16.969 2.477 -2.078 -1.376 H2 49W 47 49W H3 H3 H 0 1 N N N -63.892 -28.303 -15.990 5.404 -1.814 -0.489 H3 49W 48 49W H4 H4 H 0 1 N N N -65.365 -30.319 -16.026 6.563 -3.168 -2.156 H4 49W 49 49W H5 H5 H 0 1 N N N -67.795 -30.066 -15.787 6.073 -2.731 -4.637 H5 49W 50 49W H6 H6 H 0 1 N N N -68.777 -27.837 -15.517 5.189 -0.584 -5.294 H6 49W 51 49W H7 H7 H 0 1 N N N -67.052 -26.306 -14.639 4.079 0.777 -3.555 H7 49W 52 49W H8 H8 H 0 1 N N N -67.203 -26.163 -16.423 5.767 0.832 -2.987 H8 49W 53 49W H9 H9 H 0 1 N N N -63.149 -26.643 -14.459 4.060 1.873 -0.982 H9 49W 54 49W H10 H10 H 0 1 N N N -59.252 -24.479 -12.671 4.828 3.019 2.061 H10 49W 55 49W H11 H11 H 0 1 N N N -59.681 -22.840 -12.074 4.219 1.772 0.946 H11 49W 56 49W H12 H12 H 0 1 N N N -61.289 -24.312 -10.448 4.749 3.315 -0.974 H12 49W 57 49W H13 H13 H 0 1 N N N -60.003 -25.532 -10.741 5.495 4.437 0.189 H13 49W 58 49W H14 H14 H 0 1 N N N -59.489 -24.152 -8.722 7.030 2.588 0.918 H14 49W 59 49W H15 H15 H 0 1 N N N -58.272 -23.881 -10.015 6.337 1.556 -0.356 H15 49W 60 49W H16 H16 H 0 1 N N N -59.558 -22.661 -9.722 7.238 3.027 -0.795 H16 49W 61 49W H17 H17 H 0 1 N N N -63.385 -23.844 -12.783 3.846 5.375 1.628 H17 49W 62 49W H18 H18 H 0 1 N N N -62.518 -23.587 -11.231 2.138 5.400 1.126 H18 49W 63 49W H19 H19 H 0 1 N N N -61.504 -21.479 -12.600 1.522 4.123 3.160 H19 49W 64 49W H20 H20 H 0 1 N N N -63.055 -21.645 -13.490 3.229 4.098 3.662 H20 49W 65 49W H21 H21 H 0 1 N N N -63.298 -20.128 -11.537 3.244 6.576 3.734 H21 49W 66 49W H22 H22 H 0 1 N N N -64.293 -21.610 -11.338 1.537 6.601 3.232 H22 49W 67 49W H23 H23 H 0 1 N N N -62.742 -21.444 -10.448 1.991 5.914 4.810 H23 49W 68 49W H24 H24 H 0 1 N N N -63.415 -22.372 -18.867 -0.970 -0.418 1.058 H24 49W 69 49W H25 H25 H 0 1 N N N -65.594 -20.330 -18.683 -1.914 -3.104 0.312 H25 49W 70 49W H26 H26 H 0 1 N N N -62.725 -19.883 -19.605 -1.413 -2.188 3.179 H26 49W 71 49W H27 H27 H 0 1 N N N -64.039 -18.659 -19.560 -2.321 -3.652 2.730 H27 49W 72 49W H28 H28 H 0 1 N N N -61.508 -20.382 -17.584 0.984 -2.052 2.818 H28 49W 73 49W H29 H29 H 0 1 N N N -61.114 -20.031 -15.159 3.098 -3.296 2.598 H29 49W 74 49W H30 H30 H 0 1 N N N -62.783 -18.806 -13.811 3.067 -5.671 1.951 H30 49W 75 49W H31 H31 H 0 1 N N N -64.840 -17.958 -14.870 0.923 -6.803 1.523 H31 49W 76 49W H32 H32 H 0 1 N N N -65.239 -18.297 -17.278 -1.192 -5.562 1.751 H32 49W 77 49W H33 H33 H 0 1 N N N -65.901 -20.376 -20.929 -4.014 -2.420 1.413 H33 49W 78 49W H34 H34 H 0 1 N N N -63.721 -19.778 -21.390 -2.647 0.059 2.050 H34 49W 79 49W H35 H35 H 0 1 N N N -66.486 -22.551 -20.669 -2.845 -0.237 -0.373 H35 49W 80 49W H36 H36 H 0 1 N N N -64.891 -23.013 -19.983 -3.617 -1.738 -0.938 H36 49W 81 49W H37 H37 H 0 1 N N N -64.174 -23.511 -21.962 -4.947 0.301 0.723 H37 49W 82 49W H39 H39 H 0 1 N N N -67.605 -22.352 -22.030 -3.255 0.915 -1.740 H39 49W 83 49W H40 H40 H 0 1 N N N -66.934 -22.002 -23.659 -4.502 1.871 -2.576 H40 49W 84 49W H41 H41 H 0 1 N N N -68.061 -23.381 -23.430 -4.206 2.119 -0.838 H41 49W 85 49W H42 H42 H 0 1 N N N -64.726 -24.993 -23.769 -6.061 -1.489 -2.198 H42 49W 86 49W H43 H43 H 0 1 N N N -66.393 -24.911 -24.433 -5.585 -0.236 -3.370 H43 49W 87 49W H44 H44 H 0 1 N N N -65.265 -23.531 -24.662 -4.338 -1.192 -2.534 H44 49W 88 49W H45 H45 H 0 1 N N N -65.301 -27.187 -19.556 -8.974 1.317 1.092 H45 49W 89 49W H46 H46 H 0 1 N N N -67.711 -27.689 -19.349 -10.054 2.552 -0.745 H46 49W 90 49W H47 H47 H 0 1 N N N -69.360 -26.391 -20.638 -8.879 2.759 -2.926 H47 49W 91 49W H48 H48 H 0 1 N N N -68.612 -24.587 -22.148 -6.637 1.712 -3.173 H48 49W 92 # 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 49W C13 C7 SING N N 1 49W C12 C7 SING N N 2 49W C7 N4 SING N N 3 49W C7 C3 SING N N 4 49W N4 C9 SING N N 5 49W C3 C4 DOUB Y N 6 49W C3 N5 SING Y N 7 49W C4 C5 SING Y N 8 49W O2 C10 SING N N 9 49W N5 C1 DOUB Y N 10 49W C9 C10 SING N N 11 49W C5 C6 DOUB Y N 12 49W C10 C11 SING N N 13 49W C1 C6 SING Y N 14 49W C11 C14 SING N N 15 49W C11 N1 SING N N 16 49W C14 C19 SING N N 17 49W N1 C15 SING N N 18 49W C19 C20 DOUB Y N 19 49W C19 C18 SING Y N 20 49W C15 O3 DOUB N N 21 49W C15 C25 SING N N 22 49W C20 C21 SING Y N 23 49W C18 C17 DOUB Y N 24 49W C25 C26 DOUB Y N 25 49W C25 C24 SING Y N 26 49W C26 C27 SING Y N 27 49W C31 C30 DOUB N N 28 49W C31 C32 SING N N 29 49W C30 N2 SING N N 30 49W C32 C29 DOUB N N 31 49W C24 C23 DOUB Y N 32 49W N2 C27 SING N N 33 49W N2 C47 SING N N 34 49W C27 C22 DOUB Y N 35 49W C21 C16 DOUB Y N 36 49W C29 C47 SING N N 37 49W C17 C16 SING Y N 38 49W C23 C22 SING Y N 39 49W C23 C28 SING N N 40 49W O6 C28 DOUB N N 41 49W C28 N3 SING N N 42 49W N3 C36 SING N N 43 49W N3 C33 SING N N 44 49W C37 C36 SING N N 45 49W C37 C38 SING N N 46 49W C33 C34 SING N N 47 49W C34 C35 SING N N 48 49W C24 H1 SING N N 49 49W C26 H2 SING N N 50 49W C30 H3 SING N N 51 49W C31 H4 SING N N 52 49W C32 H5 SING N N 53 49W C29 H6 SING N N 54 49W C47 H7 SING N N 55 49W C47 H8 SING N N 56 49W C22 H9 SING N N 57 49W C33 H10 SING N N 58 49W C33 H11 SING N N 59 49W C34 H12 SING N N 60 49W C34 H13 SING N N 61 49W C35 H14 SING N N 62 49W C35 H15 SING N N 63 49W C35 H16 SING N N 64 49W C36 H17 SING N N 65 49W C36 H18 SING N N 66 49W C37 H19 SING N N 67 49W C37 H20 SING N N 68 49W C38 H21 SING N N 69 49W C38 H22 SING N N 70 49W C38 H23 SING N N 71 49W N1 H24 SING N N 72 49W C11 H25 SING N N 73 49W C14 H26 SING N N 74 49W C14 H27 SING N N 75 49W C20 H28 SING N N 76 49W C21 H29 SING N N 77 49W C16 H30 SING N N 78 49W C17 H31 SING N N 79 49W C18 H32 SING N N 80 49W C10 H33 SING N N 81 49W O2 H34 SING N N 82 49W C9 H35 SING N N 83 49W C9 H36 SING N N 84 49W N4 H37 SING N N 85 49W C12 H39 SING N N 86 49W C12 H40 SING N N 87 49W C12 H41 SING N N 88 49W C13 H42 SING N N 89 49W C13 H43 SING N N 90 49W C13 H44 SING N N 91 49W C1 H45 SING N N 92 49W C6 H46 SING N N 93 49W C5 H47 SING N N 94 49W C4 H48 SING N N 95 # 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 49W SMILES ACDLabs 12.01 "O=C(NC(Cc1ccccc1)C(O)CNC(c2ncccc2)(C)C)c3cc(cc(C(=O)N(CCC)CCC)c3)N4C=CC=CC4" 49W InChI InChI 1.03 "InChI=1S/C37H47N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7-18,21,24-26,32-33,39,43H,5-6,19-20,22-23,27H2,1-4H3,(H,40,44)/t32-,33-/m0/s1" 49W InChIKey InChI 1.03 BUOYUEMVUCMLPE-LQJZCPKCSA-N 49W SMILES_CANONICAL CACTVS 3.385 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c3ccccn3)N4CC=CC=C4" 49W SMILES CACTVS 3.385 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)c3ccccn3)N4CC=CC=C4" 49W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCN(CCC)C(=O)c1cc(cc(c1)N2CC=CC=C2)C(=O)N[C@@H](Cc3ccccc3)[C@H](CNC(C)(C)c4ccccn4)O" 49W SMILES "OpenEye OEToolkits" 1.9.2 "CCCN(CCC)C(=O)c1cc(cc(c1)N2CC=CC=C2)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)c4ccccn4)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 49W "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide" 49W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N3-[(2S,3S)-3-oxidanyl-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-N1,N1-dipropyl-5-(2H-pyridin-1-yl)benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49W "Create component" 2015-02-18 EBI 49W "Initial release" 2015-12-09 RCSB #