data_E5Y # _chem_comp.id E5Y _chem_comp.name "(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H45 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-04 _chem_comp.pdbx_modified_date 2020-05-29 _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 479.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5Y _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 5QD0 _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 E5Y C4 C1 C 0 1 Y N N 30.930 2.966 11.067 4.980 -0.640 -0.626 C4 E5Y 1 E5Y C5 C2 C 0 1 Y N N 32.080 3.422 10.418 5.517 -0.454 0.652 C5 E5Y 2 E5Y C8 C3 C 0 1 N N N 32.388 4.815 8.220 7.669 0.504 1.630 C8 E5Y 3 E5Y C11 C4 C 0 1 N N N 33.888 4.889 8.476 7.295 1.890 2.159 C11 E5Y 4 E5Y C18 C5 C 0 1 N N N 30.804 2.190 12.341 3.639 -1.253 -0.940 C18 E5Y 5 E5Y C14 C6 C 0 1 N N N 34.606 5.735 7.494 8.245 2.277 3.293 C14 E5Y 6 E5Y C23 C7 C 0 1 N N N 30.678 4.133 13.881 1.317 -0.748 -1.405 C23 E5Y 7 E5Y C26 C8 C 0 1 N N R 31.618 4.945 14.788 0.305 0.388 -1.561 C26 E5Y 8 E5Y C30 C9 C 0 1 N N S 30.960 6.308 15.096 -0.962 -0.146 -2.232 C30 E5Y 9 E5Y C34 C10 C 0 1 N N N 28.499 6.147 15.298 -0.996 -2.281 -1.038 C34 E5Y 10 E5Y C35 C11 C 0 1 N N S 27.327 5.921 16.263 -1.672 -3.261 -0.018 C35 E5Y 11 E5Y C38 C12 C 0 1 N N N 26.844 6.755 18.450 -3.226 -1.796 1.209 C38 E5Y 12 E5Y C39 C13 C 0 1 N N N 26.738 7.874 19.443 -3.631 -1.222 2.572 C39 E5Y 13 E5Y C43 C14 C 0 1 N N N 28.572 9.057 20.422 -4.767 0.884 2.595 C43 E5Y 14 E5Y C46 C15 C 0 1 N N N 29.973 8.789 20.910 -5.602 1.715 1.638 C46 E5Y 15 E5Y C49 C16 C 0 1 N N N 31.045 9.337 19.962 -4.945 3.022 1.347 C49 E5Y 16 E5Y C52 C17 C 0 1 N N N 30.474 10.164 18.794 -5.095 3.310 -0.146 C52 E5Y 17 E5Y C55 C18 C 0 1 N N N 31.514 10.611 17.797 -3.690 3.823 -0.732 C55 E5Y 18 E5Y C58 C19 C 0 1 N N N 32.191 9.455 17.087 -3.218 2.974 -1.884 C58 E5Y 19 E5Y C61 C20 C 0 1 N N R 31.242 8.573 16.293 -2.088 2.006 -1.454 C61 E5Y 20 E5Y C63 C21 C 0 1 N N N 31.905 7.271 15.819 -1.908 1.023 -2.570 C63 E5Y 21 E5Y C66 C22 C 0 1 N N N 30.609 9.351 15.142 -2.375 1.383 -0.175 C66 E5Y 22 E5Y C7 C23 C 0 1 Y N N 31.639 4.096 9.314 6.733 0.123 0.512 C7 E5Y 23 E5Y C71 C24 C 0 1 N N N 27.469 8.392 16.649 -1.150 -2.646 2.408 C71 E5Y 24 E5Y C75 C25 C 0 1 N N N 26.026 5.621 15.536 -2.802 -3.983 -0.714 C75 E5Y 25 E5Y N1 N1 N 0 1 Y N N 30.295 4.032 9.341 6.958 0.295 -0.807 N1 E5Y 26 E5Y N21 N2 N 0 1 N N N 31.382 2.871 13.485 2.639 -0.188 -1.097 N21 E5Y 27 E5Y N3 N3 N 0 1 Y N N 29.822 3.342 10.417 5.840 -0.187 -1.501 N3 E5Y 28 E5Y N32 N4 N 0 1 N N N 29.726 6.132 15.863 -1.651 -1.089 -1.411 N32 E5Y 29 E5Y N37 N5 N 0 1 N N N 27.204 7.047 17.178 -2.050 -2.521 1.212 N37 E5Y 30 E5Y O28 O1 O 0 1 N N N 32.883 5.116 14.134 0.871 1.423 -2.367 O28 E5Y 31 E5Y O42 O2 O 0 1 N N N 27.862 7.830 20.332 -4.864 -0.542 2.351 O42 E5Y 32 E5Y O70 O3 O 0 1 N N N 26.651 5.603 18.816 -3.898 -1.627 0.278 O70 E5Y 33 E5Y O79 O4 O 0 1 N N N 28.309 6.322 14.095 0.063 -2.487 -1.488 O79 E5Y 34 E5Y H1 H1 H 0 1 N N N 33.105 3.273 10.725 5.044 -0.722 1.585 H1 E5Y 35 E5Y H2 H2 H 0 1 N N N 31.995 5.839 8.141 8.693 0.522 1.256 H2 E5Y 36 E5Y H3 H3 H 0 1 N N N 32.220 4.283 7.272 7.590 -0.226 2.435 H3 E5Y 37 E5Y H4 H4 H 0 1 N N N 34.301 3.871 8.429 7.375 2.620 1.353 H4 E5Y 38 E5Y H5 H5 H 0 1 N N N 34.051 5.305 9.481 6.271 1.872 2.533 H5 E5Y 39 E5Y H6 H6 H 0 1 N N N 29.736 2.016 12.540 3.709 -1.825 -1.865 H6 E5Y 40 E5Y H7 H7 H 0 1 N N N 31.315 1.224 12.214 3.342 -1.913 -0.126 H7 E5Y 41 E5Y H8 H8 H 0 1 N N N 35.679 5.746 7.734 7.979 3.264 3.670 H8 E5Y 42 E5Y H9 H9 H 0 1 N N N 34.461 5.327 6.483 8.166 1.547 4.099 H9 E5Y 43 E5Y H10 H10 H 0 1 N N N 34.211 6.761 7.535 9.269 2.295 2.920 H10 E5Y 44 E5Y H11 H11 H 0 1 N N N 30.430 4.718 12.983 1.003 -1.406 -0.594 H11 E5Y 45 E5Y H12 H12 H 0 1 N N N 29.754 3.889 14.426 1.370 -1.317 -2.333 H12 E5Y 46 E5Y H13 H13 H 0 1 N N N 31.753 4.399 15.734 0.054 0.789 -0.578 H13 E5Y 47 E5Y H14 H14 H 0 1 N N N 30.700 6.768 14.131 -0.654 -0.600 -3.148 H14 E5Y 48 E5Y H15 H15 H 0 1 N N N 27.574 5.030 16.859 -0.869 -4.008 0.250 H15 E5Y 49 E5Y H16 H16 H 0 1 N N N 26.728 8.837 18.911 -3.860 -2.124 3.268 H16 E5Y 50 E5Y H17 H17 H 0 1 N N N 25.808 7.765 20.021 -2.819 -0.594 2.989 H17 E5Y 51 E5Y H18 H18 H 0 1 N N N 28.613 9.531 19.430 -3.711 1.185 2.654 H18 E5Y 52 E5Y H19 H19 H 0 1 N N N 28.059 9.727 21.128 -5.152 1.079 3.611 H19 E5Y 53 E5Y H20 H20 H 0 1 N N N 30.110 7.702 21.005 -5.691 1.118 0.716 H20 E5Y 54 E5Y H21 H21 H 0 1 N N N 30.099 9.262 21.895 -6.595 1.868 2.112 H21 E5Y 55 E5Y H22 H22 H 0 1 N N N 31.606 8.488 19.545 -5.447 3.766 1.928 H22 E5Y 56 E5Y H23 H23 H 0 1 N N N 31.726 9.978 20.541 -3.914 2.993 1.611 H23 E5Y 57 E5Y H24 H24 H 0 1 N N N 29.985 11.058 19.209 -5.285 2.427 -0.659 H24 E5Y 58 E5Y H25 H25 H 0 1 N N N 29.729 9.550 18.266 -5.812 4.063 -0.229 H25 E5Y 59 E5Y H26 H26 H 0 1 N N N 32.281 11.193 18.328 -3.855 4.829 -1.126 H26 E5Y 60 E5Y H27 H27 H 0 1 N N N 31.027 11.248 17.044 -2.951 3.938 0.037 H27 E5Y 61 E5Y H28 H28 H 0 1 N N N 32.692 8.831 17.842 -4.083 2.290 -2.234 H28 E5Y 62 E5Y H29 H29 H 0 1 N N N 32.941 9.866 16.395 -2.950 3.563 -2.704 H29 E5Y 63 E5Y H30 H30 H 0 1 N N N 30.426 8.286 16.972 -1.201 2.618 -1.383 H30 E5Y 64 E5Y H31 H31 H 0 1 N N N 32.316 6.754 16.699 -1.533 1.501 -3.531 H31 E5Y 65 E5Y H32 H32 H 0 1 N N N 32.723 7.532 15.131 -2.939 0.598 -2.834 H32 E5Y 66 E5Y H33 H33 H 0 1 N N N 30.149 10.272 15.530 -3.304 0.817 -0.247 H33 E5Y 67 E5Y H34 H34 H 0 1 N N N 31.384 9.611 14.405 -1.560 0.711 0.094 H34 E5Y 68 E5Y H35 H35 H 0 1 N N N 29.838 8.731 14.661 -2.477 2.153 0.590 H35 E5Y 69 E5Y H36 H36 H 0 1 N N N 27.338 9.134 17.450 -0.392 -1.865 2.375 H36 E5Y 70 E5Y H37 H37 H 0 1 N N N 28.501 8.440 16.270 -1.740 -2.542 3.319 H37 E5Y 71 E5Y H38 H38 H 0 1 N N N 26.767 8.609 15.830 -0.667 -3.623 2.398 H38 E5Y 72 E5Y H39 H39 H 0 1 N N N 25.222 5.468 16.271 -2.408 -4.545 -1.561 H39 E5Y 73 E5Y H40 H40 H 0 1 N N N 25.768 6.467 14.881 -3.281 -4.668 -0.015 H40 E5Y 74 E5Y H41 H41 H 0 1 N N N 26.146 4.711 14.929 -3.533 -3.256 -1.069 H41 E5Y 75 E5Y H42 H42 H 0 1 N N N 29.707 4.446 8.646 7.751 0.687 -1.205 H42 E5Y 76 E5Y H43 H43 H 0 1 N N N 31.361 2.245 14.264 2.602 0.397 -0.276 H43 E5Y 77 E5Y H45 H45 H 0 1 N N N 29.794 5.994 16.851 -2.604 -0.942 -1.140 H45 E5Y 78 E5Y H46 H46 H 0 1 N N N 33.464 5.618 14.694 1.118 1.138 -3.257 H46 E5Y 79 # # 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 E5Y C14 C11 SING N N 1 E5Y C8 C11 SING N N 2 E5Y C8 C7 SING N N 3 E5Y C7 N1 SING Y N 4 E5Y C7 C5 DOUB Y N 5 E5Y N1 N3 SING Y N 6 E5Y N3 C4 DOUB Y N 7 E5Y C5 C4 SING Y N 8 E5Y C4 C18 SING N N 9 E5Y C18 N21 SING N N 10 E5Y N21 C23 SING N N 11 E5Y C23 C26 SING N N 12 E5Y O79 C34 DOUB N N 13 E5Y O28 C26 SING N N 14 E5Y C26 C30 SING N N 15 E5Y C30 C63 SING N N 16 E5Y C30 N32 SING N N 17 E5Y C66 C61 SING N N 18 E5Y C34 N32 SING N N 19 E5Y C34 C35 SING N N 20 E5Y C75 C35 SING N N 21 E5Y C63 C61 SING N N 22 E5Y C35 N37 SING N N 23 E5Y C61 C58 SING N N 24 E5Y C71 N37 SING N N 25 E5Y C58 C55 SING N N 26 E5Y N37 C38 SING N N 27 E5Y C55 C52 SING N N 28 E5Y C38 O70 DOUB N N 29 E5Y C38 C39 SING N N 30 E5Y C52 C49 SING N N 31 E5Y C39 O42 SING N N 32 E5Y C49 C46 SING N N 33 E5Y O42 C43 SING N N 34 E5Y C43 C46 SING N N 35 E5Y C5 H1 SING N N 36 E5Y C8 H2 SING N N 37 E5Y C8 H3 SING N N 38 E5Y C11 H4 SING N N 39 E5Y C11 H5 SING N N 40 E5Y C18 H6 SING N N 41 E5Y C18 H7 SING N N 42 E5Y C14 H8 SING N N 43 E5Y C14 H9 SING N N 44 E5Y C14 H10 SING N N 45 E5Y C23 H11 SING N N 46 E5Y C23 H12 SING N N 47 E5Y C26 H13 SING N N 48 E5Y C30 H14 SING N N 49 E5Y C35 H15 SING N N 50 E5Y C39 H16 SING N N 51 E5Y C39 H17 SING N N 52 E5Y C43 H18 SING N N 53 E5Y C43 H19 SING N N 54 E5Y C46 H20 SING N N 55 E5Y C46 H21 SING N N 56 E5Y C49 H22 SING N N 57 E5Y C49 H23 SING N N 58 E5Y C52 H24 SING N N 59 E5Y C52 H25 SING N N 60 E5Y C55 H26 SING N N 61 E5Y C55 H27 SING N N 62 E5Y C58 H28 SING N N 63 E5Y C58 H29 SING N N 64 E5Y C61 H30 SING N N 65 E5Y C63 H31 SING N N 66 E5Y C63 H32 SING N N 67 E5Y C66 H33 SING N N 68 E5Y C66 H34 SING N N 69 E5Y C66 H35 SING N N 70 E5Y C71 H36 SING N N 71 E5Y C71 H37 SING N N 72 E5Y C71 H38 SING N N 73 E5Y C75 H39 SING N N 74 E5Y C75 H40 SING N N 75 E5Y C75 H41 SING N N 76 E5Y N1 H42 SING N N 77 E5Y N21 H43 SING N N 78 E5Y N32 H45 SING N N 79 E5Y O28 H46 SING N N 80 # # 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 E5Y SMILES ACDLabs 12.01 "c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)C)C)O)cc(CCC)nn2" E5Y InChI InChI 1.03 "InChI=1S/C25H45N5O4/c1-5-10-20-14-21(29-28-20)15-26-16-23(31)22-13-18(2)11-8-6-7-9-12-34-17-24(32)30(4)19(3)25(33)27-22/h14,18-19,22-23,26,31H,5-13,15-17H2,1-4H3,(H,27,33)(H,28,29)/t18-,19+,22+,23-/m1/s1" E5Y InChIKey InChI 1.03 NLWPKRWRLRUIHJ-CQIJRDABSA-N E5Y SMILES_CANONICAL CACTVS 3.385 "CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1" E5Y SMILES CACTVS 3.385 "CCCc1[nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=O)N(C)[CH](C)C(=O)N2)c1" E5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCCCCOCC(=O)N([C@H](C(=O)N2)C)C)C)O" E5Y SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1cc(n[nH]1)CNCC(C2CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)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 E5Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione" E5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S},8~{S},10~{R})-4,5,10-trimethyl-8-[(1~{R})-1-oxidanyl-2-[(5-propyl-1~{H}-pyrazol-3-yl)methylamino]ethyl]-1-oxa-4,7-diazacyclohexadecane-3,6-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5Y "Create component" 2017-12-04 RCSB E5Y "Initial release" 2020-06-03 RCSB ##