data_E74 # _chem_comp.id E74 _chem_comp.name "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H40 N4 O3" _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 516.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E74 _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 5QDA _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 E74 C3 C1 C 0 1 N N S 31.610 5.946 14.686 -1.868 -1.761 -1.324 C3 E74 1 E74 C5 C2 C 0 1 N N N 32.648 6.877 15.345 -1.176 -2.981 -1.949 C5 E74 2 E74 C8 C3 C 0 1 Y N N 32.025 8.146 15.934 -0.195 -3.556 -0.963 C8 E74 3 E74 C11 C4 C 0 1 Y N N 31.416 9.493 17.873 0.885 -3.542 1.170 C11 E74 4 E74 C12 C5 C 0 1 Y N N 30.853 10.434 17.023 1.618 -4.654 0.810 C12 E74 5 E74 C18 C6 C 0 1 N N N 31.444 9.716 19.351 1.073 -2.919 2.539 C18 E74 6 E74 C14 C7 C 0 1 Y N N 30.864 10.239 15.653 1.455 -5.222 -0.442 C14 E74 7 E74 C16 C8 C 0 1 Y N N 31.448 9.102 15.114 0.553 -4.666 -1.330 C16 E74 8 E74 C21 C9 C 0 1 N N N 30.602 8.899 20.265 -0.299 -2.514 3.082 C21 E74 9 E74 C24 C10 C 0 1 N N N 29.228 8.503 19.796 -0.703 -1.130 2.600 C24 E74 10 E74 C27 C11 C 0 1 N N N 29.001 7.057 20.220 -2.223 -0.984 2.687 C27 E74 11 E74 C32 C12 C 0 1 Y N N 27.452 6.190 18.489 -3.127 0.931 1.466 C32 E74 12 E74 C34 C13 C 0 1 Y N N 25.912 5.447 16.981 -4.352 2.576 0.357 C34 E74 13 E74 C35 C14 C 0 1 Y N N 26.819 5.480 15.923 -4.169 1.929 -0.854 C35 E74 14 E74 C37 C15 C 0 1 Y N N 28.118 5.881 16.213 -3.453 0.723 -0.905 C37 E74 15 E74 C38 C16 C 0 1 Y N N 28.444 6.263 17.511 -2.911 0.235 0.285 C38 E74 16 E74 C40 C17 C 0 1 N N N 29.184 5.980 15.161 -3.358 0.005 -2.196 C40 E74 17 E74 C43 C18 C 0 1 N N N 24.325 4.498 15.490 -5.208 4.341 1.698 C43 E74 18 E74 C47 C19 C 0 1 N N R 32.249 4.580 14.379 -0.828 -0.880 -0.629 C47 E74 19 E74 C51 C20 C 0 1 N N N 31.288 3.662 13.624 0.112 -0.278 -1.676 C51 E74 20 E74 C56 C21 C 0 1 N N N 31.186 1.583 12.306 2.115 1.051 -1.969 C56 E74 21 E74 C59 C22 C 0 1 Y N N 31.041 2.309 10.976 3.201 1.792 -1.232 C59 E74 22 E74 C60 C23 C 0 1 Y N N 32.166 2.668 10.241 4.320 1.114 -0.786 C60 E74 23 E74 C62 C24 C 0 1 Y N N 32.068 3.342 9.029 5.316 1.793 -0.109 C62 E74 24 E74 C63 C25 C 0 1 Y N N 30.811 3.672 8.553 5.193 3.151 0.120 C63 E74 25 E74 C65 C26 C 0 1 Y N N 29.676 3.340 9.279 4.074 3.829 -0.327 C65 E74 26 E74 C67 C27 C 0 1 Y N N 29.791 2.659 10.481 3.080 3.151 -1.007 C67 E74 27 E74 C69 C28 C 0 1 N N N 33.316 3.715 8.245 6.535 1.054 0.378 C69 E74 28 E74 C71 C29 C 0 1 N N N 33.798 5.119 8.590 7.786 1.653 -0.268 C71 E74 29 E74 C75 C30 C 0 1 N N N 34.437 2.710 8.464 6.635 1.183 1.899 C75 E74 30 E74 C9 C31 C 0 1 Y N N 32.000 8.352 17.313 -0.033 -3.001 0.287 C9 E74 31 E74 N1 N1 N 0 1 N N N 30.448 5.815 15.574 -2.518 -1.005 -2.386 N1 E74 32 E74 N30 N2 N 0 1 N N N 27.722 6.534 19.778 -2.618 0.444 2.683 N30 E74 33 E74 N33 N3 N 0 1 Y N N 26.206 5.780 18.231 -3.829 2.060 1.462 N33 E74 34 E74 N54 N4 N 0 1 N N N 31.938 2.368 13.309 1.125 0.549 -1.006 N54 E74 35 E74 O41 O1 O 0 1 N N N 28.903 6.244 13.995 -4.075 0.352 -3.114 O41 E74 36 E74 O42 O2 O 0 1 N N N 24.641 5.062 16.766 -5.062 3.731 0.414 O42 E74 37 E74 O49 O3 O 0 1 N N N 33.434 4.775 13.609 -1.489 0.170 0.078 O49 E74 38 E74 H1 H1 H 0 1 N N N 31.292 6.401 13.736 -2.613 -2.093 -0.601 H1 E74 39 E74 H2 H2 H 0 1 N N N 33.150 6.325 16.153 -1.923 -3.734 -2.200 H2 E74 40 E74 H3 H3 H 0 1 N N N 33.388 7.170 14.586 -0.648 -2.676 -2.853 H3 E74 41 E74 H4 H4 H 0 1 N N N 30.403 11.326 17.434 2.323 -5.082 1.507 H4 E74 42 E74 H5 H5 H 0 1 N N N 32.486 9.568 19.670 1.533 -3.643 3.211 H5 E74 43 E74 H6 H6 H 0 1 N N N 31.156 10.765 19.515 1.708 -2.037 2.455 H6 E74 44 E74 H7 H7 H 0 1 N N N 30.416 10.975 15.001 2.027 -6.094 -0.723 H7 E74 45 E74 H8 H8 H 0 1 N N N 31.453 8.961 14.043 0.429 -5.097 -2.313 H8 E74 46 E74 H9 H9 H 0 1 N N N 31.155 7.972 20.478 -1.042 -3.238 2.749 H9 E74 47 E74 H10 H10 H 0 1 N N N 30.477 9.473 21.195 -0.265 -2.515 4.172 H10 E74 48 E74 H11 H11 H 0 1 N N N 29.165 8.588 18.701 -0.229 -0.374 3.226 H11 E74 49 E74 H12 H12 H 0 1 N N N 28.471 9.154 20.258 -0.384 -0.998 1.566 H12 E74 50 E74 H13 H13 H 0 1 N N N 29.042 7.002 21.318 -2.680 -1.484 1.833 H13 E74 51 E74 H14 H14 H 0 1 N N N 29.801 6.436 19.792 -2.576 -1.450 3.606 H14 E74 52 E74 H15 H15 H 0 1 N N N 26.525 5.206 14.921 -4.577 2.353 -1.760 H15 E74 53 E74 H16 H16 H 0 1 N N N 29.438 6.607 17.755 -2.328 -0.674 0.286 H16 E74 54 E74 H17 H17 H 0 1 N N N 23.258 4.232 15.460 -5.716 3.651 2.372 H17 E74 55 E74 H18 H18 H 0 1 N N N 24.542 5.233 14.701 -4.223 4.582 2.099 H18 E74 56 E74 H19 H19 H 0 1 N N N 24.932 3.595 15.328 -5.795 5.254 1.602 H19 E74 57 E74 H20 H20 H 0 1 N N N 32.505 4.099 15.335 -0.251 -1.484 0.072 H20 E74 58 E74 H21 H21 H 0 1 N N N 30.983 4.151 12.687 0.604 -1.080 -2.227 H21 E74 59 E74 H22 H22 H 0 1 N N N 30.400 3.478 14.247 -0.462 0.339 -2.367 H22 E74 60 E74 H23 H23 H 0 1 N N N 30.182 1.375 12.704 1.628 1.725 -2.672 H23 E74 61 E74 H24 H24 H 0 1 N N N 31.716 0.635 12.133 2.551 0.212 -2.511 H24 E74 62 E74 H25 H25 H 0 1 N N N 33.144 2.416 10.623 4.416 0.053 -0.965 H25 E74 63 E74 H26 H26 H 0 1 N N N 30.713 4.191 7.611 5.970 3.682 0.649 H26 E74 64 E74 H27 H27 H 0 1 N N N 28.700 3.613 8.906 3.978 4.890 -0.147 H27 E74 65 E74 H28 H28 H 0 1 N N N 28.902 2.399 11.037 2.207 3.680 -1.356 H28 E74 66 E74 H29 H29 H 0 1 N N N 33.058 3.702 7.176 6.454 0.002 0.106 H29 E74 67 E74 H30 H30 H 0 1 N N N 32.981 5.838 8.429 8.668 1.118 0.084 H30 E74 68 E74 H31 H31 H 0 1 N N N 34.111 5.150 9.644 7.715 1.561 -1.352 H31 E74 69 E74 H32 H32 H 0 1 N N N 34.650 5.382 7.947 7.867 2.705 0.003 H32 E74 70 E74 H33 H33 H 0 1 N N N 34.080 1.701 8.212 6.716 2.235 2.170 H33 E74 71 E74 H34 H34 H 0 1 N N N 35.291 2.967 7.820 5.744 0.756 2.359 H34 E74 72 E74 H35 H35 H 0 1 N N N 34.751 2.735 9.518 7.517 0.648 2.251 H35 E74 73 E74 H36 H36 H 0 1 N N N 32.442 7.613 17.964 -0.622 -2.144 0.578 H36 E74 74 E74 H37 H37 H 0 1 N N N 30.608 5.591 16.535 -2.323 -1.259 -3.302 H37 E74 75 E74 H38 H38 H 0 1 N N N 27.045 7.228 20.022 -2.532 1.006 3.469 H38 E74 76 E74 H39 H39 H 0 1 N N N 32.007 1.831 14.150 1.572 0.039 -0.260 H39 E74 77 E74 H41 H41 H 0 1 N N N 34.029 5.346 14.081 -1.652 0.961 -0.454 H41 E74 78 # # 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 E74 C69 C75 SING N N 1 E74 C69 C71 SING N N 2 E74 C69 C62 SING N N 3 E74 C63 C62 DOUB Y N 4 E74 C63 C65 SING Y N 5 E74 C62 C60 SING Y N 6 E74 C65 C67 DOUB Y N 7 E74 C60 C59 DOUB Y N 8 E74 C67 C59 SING Y N 9 E74 C59 C56 SING N N 10 E74 C56 N54 SING N N 11 E74 N54 C51 SING N N 12 E74 O49 C47 SING N N 13 E74 C51 C47 SING N N 14 E74 O41 C40 DOUB N N 15 E74 C47 C3 SING N N 16 E74 C3 C5 SING N N 17 E74 C3 N1 SING N N 18 E74 C16 C14 DOUB Y N 19 E74 C16 C8 SING Y N 20 E74 C40 N1 SING N N 21 E74 C40 C37 SING N N 22 E74 C5 C8 SING N N 23 E74 C43 O42 SING N N 24 E74 C14 C12 SING Y N 25 E74 C35 C37 DOUB Y N 26 E74 C35 C34 SING Y N 27 E74 C8 C9 DOUB Y N 28 E74 C37 C38 SING Y N 29 E74 O42 C34 SING N N 30 E74 C34 N33 DOUB Y N 31 E74 C12 C11 DOUB Y N 32 E74 C9 C11 SING Y N 33 E74 C38 C32 DOUB Y N 34 E74 C11 C18 SING N N 35 E74 N33 C32 SING Y N 36 E74 C32 N30 SING N N 37 E74 C18 C21 SING N N 38 E74 N30 C27 SING N N 39 E74 C24 C27 SING N N 40 E74 C24 C21 SING N N 41 E74 C3 H1 SING N N 42 E74 C5 H2 SING N N 43 E74 C5 H3 SING N N 44 E74 C12 H4 SING N N 45 E74 C18 H5 SING N N 46 E74 C18 H6 SING N N 47 E74 C14 H7 SING N N 48 E74 C16 H8 SING N N 49 E74 C21 H9 SING N N 50 E74 C21 H10 SING N N 51 E74 C24 H11 SING N N 52 E74 C24 H12 SING N N 53 E74 C27 H13 SING N N 54 E74 C27 H14 SING N N 55 E74 C35 H15 SING N N 56 E74 C38 H16 SING N N 57 E74 C43 H17 SING N N 58 E74 C43 H18 SING N N 59 E74 C43 H19 SING N N 60 E74 C47 H20 SING N N 61 E74 C51 H21 SING N N 62 E74 C51 H22 SING N N 63 E74 C56 H23 SING N N 64 E74 C56 H24 SING N N 65 E74 C60 H25 SING N N 66 E74 C63 H26 SING N N 67 E74 C65 H27 SING N N 68 E74 C67 H28 SING N N 69 E74 C69 H29 SING N N 70 E74 C71 H30 SING N N 71 E74 C71 H31 SING N N 72 E74 C71 H32 SING N N 73 E74 C75 H33 SING N N 74 E74 C75 H34 SING N N 75 E74 C75 H35 SING N N 76 E74 C9 H36 SING N N 77 E74 N1 H37 SING N N 78 E74 N30 H38 SING N N 79 E74 N54 H39 SING N N 80 E74 O49 H41 SING N N 81 # # 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 E74 SMILES ACDLabs 12.01 "C2(Cc3cc(CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O" E74 InChI InChI 1.03 "InChI=1S/C31H40N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h6-7,9-12,14-15,17-18,21,27-28,32,36H,4-5,8,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/t27-,28+/m0/s1" E74 InChIKey InChI 1.03 LKVVVVQQVFSHRO-WUFINQPMSA-N E74 SMILES_CANONICAL CACTVS 3.385 "COc1cc2cc(NCCCCc3cccc(C[C@H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3)n1" E74 SMILES CACTVS 3.385 "COc1cc2cc(NCCCCc3cccc(C[CH](NC2=O)[CH](O)CNCc4cccc(c4)C(C)C)c3)n1" E74 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O" E74 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)CCCCNc4cc(cc(n4)OC)C(=O)N2)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 E74 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one" E74 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-18-methoxy-4-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,15,17-triazatricyclo[14.3.1.1^{6,10}]henicosa-1(19),6(21),7,9,16(20),17-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 E74 "Create component" 2017-12-04 RCSB E74 "Initial release" 2020-06-03 RCSB ##