data_E5V # _chem_comp.id E5V _chem_comp.name "(4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N3 O6" _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 513.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5V _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 5QCZ _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 E5V C1 C1 C 0 1 N N N 33.060 4.700 9.357 4.660 -6.200 -0.717 C1 E5V 1 E5V C3 C2 C 0 1 N N N 32.104 3.258 11.035 2.874 -4.682 -0.214 C3 E5V 2 E5V C4 C3 C 0 1 N N R 30.811 2.770 11.719 1.912 -3.683 -0.860 C4 E5V 3 E5V C5 C4 C 0 1 N N N 31.004 1.959 12.965 0.929 -3.165 0.193 C5 E5V 4 E5V C8 C5 C 0 1 N N N 30.736 4.775 12.995 1.836 -1.576 -1.996 C8 E5V 5 E5V O9 O1 O 0 1 N N N 30.026 3.912 12.082 2.654 -2.583 -1.395 O9 E5V 6 E5V C10 C6 C 0 1 N N S 32.198 4.929 14.971 1.628 -0.365 0.182 C10 E5V 7 E5V C12 C7 C 0 1 N N S 31.642 6.333 15.268 0.643 0.175 1.224 C12 E5V 8 E5V C15 C8 C 0 1 Y N N 31.902 9.580 15.532 3.674 1.936 2.341 C15 E5V 9 E5V C18 C9 C 0 1 Y N N 31.363 9.951 18.220 2.923 3.620 0.275 C18 E5V 10 E5V C13 C10 C 0 1 N N N 32.712 7.223 15.919 1.419 0.849 2.366 C13 E5V 11 E5V C14 C11 C 0 1 Y N N 32.156 8.541 16.417 2.392 1.857 1.813 C14 E5V 12 E5V C16 C12 C 0 1 Y N N 31.387 10.788 15.980 4.574 2.856 1.837 C16 E5V 13 E5V C17 C13 C 0 1 Y N N 31.111 10.982 17.323 4.201 3.697 0.805 C17 E5V 14 E5V C19 C14 C 0 1 Y N N 31.874 8.730 17.776 2.019 2.704 0.789 C19 E5V 15 E5V C21 C15 C 0 1 N N N 31.368 9.299 20.530 1.166 4.677 -0.948 C21 E5V 16 E5V C22 C16 C 0 1 N N N 30.294 9.364 21.562 0.619 3.689 -1.980 C22 E5V 17 E5V C23 C17 C 0 1 N N N 28.963 8.813 21.090 -0.890 3.527 -1.780 C23 E5V 18 E5V C24 C18 C 0 1 N N N 28.964 7.289 20.849 -1.341 2.184 -2.361 C24 E5V 19 E5V C26 C19 C 0 1 Y N N 27.382 6.827 18.984 -3.061 1.099 -0.952 C26 E5V 20 E5V C27 C20 C 0 1 Y N N 26.050 6.794 18.537 -4.401 0.892 -0.639 C27 E5V 21 E5V C28 C21 C 0 1 Y N N 25.757 6.769 17.177 -4.747 0.053 0.400 C28 E5V 22 E5V C29 C22 C 0 1 N N N 24.316 6.752 16.696 -6.200 -0.174 0.731 C29 E5V 23 E5V C31 C23 C 0 1 N N N 23.548 4.683 17.603 -8.066 -1.591 0.225 C31 E5V 24 E5V C32 C24 C 0 1 Y N N 26.809 6.753 16.259 -3.769 -0.575 1.134 C32 E5V 25 E5V C33 C25 C 0 1 Y N N 28.131 6.751 16.692 -2.408 -0.381 0.835 C33 E5V 26 E5V C34 C26 C 0 1 Y N N 28.413 6.806 18.053 -2.072 0.456 -0.231 C34 E5V 27 E5V C35 C27 C 0 1 N N N 29.261 6.763 15.706 -1.431 -1.084 1.658 C35 E5V 28 E5V C7 C28 C 0 1 N N R 31.183 4.040 14.256 0.852 -1.036 -0.954 C7 E5V 29 E5V N25 N1 N 0 1 N N N 27.674 6.846 20.339 -2.767 1.971 -2.022 N25 E5V 30 E5V N37 N2 N 0 1 N N N 30.454 6.308 16.119 -0.113 -0.955 1.809 N37 E5V 31 E5V N6 N3 N 0 1 N N N 31.828 2.752 13.898 0.058 -2.149 -0.415 N6 E5V 32 E5V O11 O2 O 0 1 N N N 33.313 5.119 14.103 2.404 0.714 -0.344 O11 E5V 33 E5V O2 O3 O 0 1 N N N 31.848 4.097 9.888 3.718 -5.248 -1.218 O2 E5V 34 E5V O20 O4 O 0 1 N N N 31.046 10.251 19.524 2.560 4.441 -0.745 O20 E5V 35 E5V O30 O5 O 0 1 N N N 23.868 5.439 16.413 -6.690 -1.289 -0.017 O30 E5V 36 E5V O36 O6 O 0 1 N N N 29.096 7.190 14.569 -1.921 -1.978 2.354 O36 E5V 37 E5V H1 H1 H 0 1 N N N 32.808 5.326 8.488 5.309 -5.718 0.014 H1 E5V 38 E5V H2 H2 H 0 1 N N N 33.530 5.322 10.133 4.127 -7.023 -0.243 H2 E5V 39 E5V H3 H3 H 0 1 N N N 33.758 3.908 9.048 5.262 -6.583 -1.541 H3 E5V 40 E5V H4 H4 H 0 1 N N N 32.681 2.381 10.707 3.486 -4.169 0.528 H4 E5V 41 E5V H5 H5 H 0 1 N N N 32.693 3.832 11.766 2.304 -5.474 0.271 H5 E5V 42 E5V H6 H6 H 0 1 N N N 30.253 2.162 10.992 1.361 -4.175 -1.662 H6 E5V 43 E5V H7 H7 H 0 1 N N N 30.028 1.739 13.423 0.322 -3.991 0.563 H7 E5V 44 E5V H8 H8 H 0 1 N N N 31.516 1.016 12.722 1.483 -2.721 1.021 H8 E5V 45 E5V H9 H9 H 0 1 N N N 31.625 5.175 12.485 2.466 -0.763 -2.357 H9 E5V 46 E5V H10 H10 H 0 1 N N N 30.074 5.605 13.285 1.282 -2.005 -2.831 H10 E5V 47 E5V H11 H11 H 0 1 N N N 32.507 4.452 15.912 2.289 -1.094 0.650 H11 E5V 48 E5V H12 H12 H 0 1 N N N 31.371 6.791 14.306 -0.025 0.901 0.774 H12 E5V 49 E5V H13 H13 H 0 1 N N N 32.108 9.446 14.480 3.965 1.279 3.146 H13 E5V 50 E5V H14 H14 H 0 1 N N N 33.149 6.681 16.771 0.714 1.351 3.030 H14 E5V 51 E5V H15 H15 H 0 1 N N N 33.496 7.431 15.176 1.963 0.089 2.927 H15 E5V 52 E5V H16 H16 H 0 1 N N N 31.200 11.584 15.275 5.570 2.918 2.252 H16 E5V 53 E5V H17 H17 H 0 1 N N N 30.706 11.921 17.669 4.906 4.412 0.409 H17 E5V 54 E5V H18 H18 H 0 1 N N N 32.052 7.931 18.480 1.016 2.651 0.388 H18 E5V 55 E5V H19 H19 H 0 1 N N N 31.410 8.290 20.094 1.023 5.695 -1.316 H19 E5V 56 E5V H20 H20 H 0 1 N N N 32.340 9.544 20.983 0.629 4.560 -0.008 H20 E5V 57 E5V H21 H21 H 0 1 N N N 30.619 8.784 22.439 0.813 4.069 -2.984 H21 E5V 58 E5V H22 H22 H 0 1 N N N 30.152 10.416 21.850 1.109 2.724 -1.857 H22 E5V 59 E5V H23 H23 H 0 1 N N N 28.697 9.312 20.146 -1.125 3.562 -0.717 H23 E5V 60 E5V H24 H24 H 0 1 N N N 28.204 9.042 21.853 -1.412 4.336 -2.294 H24 E5V 61 E5V H25 H25 H 0 1 N N N 29.173 6.774 21.798 -1.234 2.221 -3.452 H25 E5V 62 E5V H26 H26 H 0 1 N N N 29.746 7.040 20.117 -0.718 1.383 -1.979 H26 E5V 63 E5V H27 H27 H 0 1 N N N 25.245 6.788 19.257 -5.167 1.393 -1.212 H27 E5V 64 E5V H28 H28 H 0 1 N N N 24.239 7.358 15.781 -6.302 -0.379 1.797 H28 E5V 65 E5V H29 H29 H 0 1 N N N 23.675 7.185 17.478 -6.775 0.716 0.475 H29 E5V 66 E5V H30 H30 H 0 1 N N N 23.208 3.676 17.318 -8.361 -2.449 -0.380 H30 E5V 67 E5V H31 H31 H 0 1 N N N 24.443 4.601 18.237 -8.207 -1.825 1.280 H31 E5V 68 E5V H32 H32 H 0 1 N N N 22.750 5.196 18.160 -8.679 -0.730 -0.042 H32 E5V 69 E5V H33 H33 H 0 1 N N N 26.594 6.742 15.201 -4.045 -1.229 1.949 H33 E5V 70 E5V H34 H34 H 0 1 N N N 29.439 6.833 18.388 -1.039 0.580 -0.513 H34 E5V 71 E5V H35 H35 H 0 1 N N N 30.317 3.865 14.911 0.190 -0.308 -1.422 H35 E5V 72 E5V H36 H36 H 0 1 N N N 26.988 7.437 20.764 -3.481 2.420 -2.519 H36 E5V 73 E5V H37 H37 H 0 1 N N N 30.533 5.938 17.045 0.377 -1.634 2.328 H37 E5V 74 E5V H38 H38 H 0 1 N N N 31.972 2.220 14.733 -0.527 -2.556 -1.130 H38 E5V 75 E5V H40 H40 H 0 1 N N N 33.957 5.671 14.531 1.879 1.401 -0.776 H40 E5V 76 # # 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 E5V C1 O2 SING N N 1 E5V O2 C3 SING N N 2 E5V C3 C4 SING N N 3 E5V C4 O9 SING N N 4 E5V C4 C5 SING N N 5 E5V O9 C8 SING N N 6 E5V C5 N6 SING N N 7 E5V C8 C7 SING N N 8 E5V N6 C7 SING N N 9 E5V O11 C10 SING N N 10 E5V C7 C10 SING N N 11 E5V O36 C35 DOUB N N 12 E5V C10 C12 SING N N 13 E5V C12 C13 SING N N 14 E5V C12 N37 SING N N 15 E5V C15 C16 DOUB Y N 16 E5V C15 C14 SING Y N 17 E5V C35 N37 SING N N 18 E5V C35 C33 SING N N 19 E5V C13 C14 SING N N 20 E5V C16 C17 SING Y N 21 E5V C32 C33 DOUB Y N 22 E5V C32 C28 SING Y N 23 E5V O30 C29 SING N N 24 E5V O30 C31 SING N N 25 E5V C14 C19 DOUB Y N 26 E5V C33 C34 SING Y N 27 E5V C29 C28 SING N N 28 E5V C28 C27 DOUB Y N 29 E5V C17 C18 DOUB Y N 30 E5V C19 C18 SING Y N 31 E5V C34 C26 DOUB Y N 32 E5V C18 O20 SING N N 33 E5V C27 C26 SING Y N 34 E5V C26 N25 SING N N 35 E5V O20 C21 SING N N 36 E5V N25 C24 SING N N 37 E5V C21 C22 SING N N 38 E5V C24 C23 SING N N 39 E5V C23 C22 SING N N 40 E5V C1 H1 SING N N 41 E5V C1 H2 SING N N 42 E5V C1 H3 SING N N 43 E5V C3 H4 SING N N 44 E5V C3 H5 SING N N 45 E5V C4 H6 SING N N 46 E5V C5 H7 SING N N 47 E5V C5 H8 SING N N 48 E5V C8 H9 SING N N 49 E5V C8 H10 SING N N 50 E5V C10 H11 SING N N 51 E5V C12 H12 SING N N 52 E5V C15 H13 SING N N 53 E5V C13 H14 SING N N 54 E5V C13 H15 SING N N 55 E5V C16 H16 SING N N 56 E5V C17 H17 SING N N 57 E5V C19 H18 SING N N 58 E5V C21 H19 SING N N 59 E5V C21 H20 SING N N 60 E5V C22 H21 SING N N 61 E5V C22 H22 SING N N 62 E5V C23 H23 SING N N 63 E5V C23 H24 SING N N 64 E5V C24 H25 SING N N 65 E5V C24 H26 SING N N 66 E5V C27 H27 SING N N 67 E5V C29 H28 SING N N 68 E5V C29 H29 SING N N 69 E5V C31 H30 SING N N 70 E5V C31 H31 SING N N 71 E5V C31 H32 SING N N 72 E5V C32 H33 SING N N 73 E5V C34 H34 SING N N 74 E5V C7 H35 SING N N 75 E5V N25 H36 SING N N 76 E5V N37 H37 SING N N 77 E5V N6 H38 SING N N 78 E5V O11 H40 SING N N 79 # # 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 E5V SMILES ACDLabs 12.01 "COCC4OCC(C(C2Cc3cccc(OCCCCNc1cc(COC)cc(c1)C(N2)=O)c3)O)NC4" E5V InChI InChI 1.03 "InChI=1S/C28H39N3O6/c1-34-16-20-10-21-14-22(11-20)29-8-3-4-9-36-23-7-5-6-19(12-23)13-25(31-28(21)33)27(32)26-18-37-24(15-30-26)17-35-2/h5-7,10-12,14,24-27,29-30,32H,3-4,8-9,13,15-18H2,1-2H3,(H,31,33)/t24-,25+,26-,27+/m1/s1" E5V InChIKey InChI 1.03 ZMVXRCDFLHBKCX-RAVGUYNFSA-N E5V SMILES_CANONICAL CACTVS 3.385 "COC[C@H]1CN[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3" E5V SMILES CACTVS 3.385 "COC[CH]1CN[CH](CO1)[CH](O)[CH]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3" E5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCc1cc2cc(c1)NCCCCOc3cccc(c3)C[C@H](NC2=O)[C@@H]([C@H]4CO[C@H](CN4)COC)O" E5V SMILES "OpenEye OEToolkits" 2.0.6 "COCc1cc2cc(c1)NCCCCOc3cccc(c3)CC(NC2=O)C(C4COC(CN4)COC)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 E5V "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one" E5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-19-(methoxymethyl)-4-[(~{S})-[(3~{R},6~{R})-6-(methoxymethyl)morpholin-3-yl]-oxidanyl-methyl]-11-oxa-3,16-diazatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5V "Create component" 2017-12-04 RCSB E5V "Initial release" 2020-06-03 RCSB ##