data_90C # _chem_comp.id 90C _chem_comp.name "4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H36 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-16 _chem_comp.pdbx_modified_date 2018-12-21 _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 456.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90C _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 5YSO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 90C C10 C1 C 0 1 Y N N 73.549 -1.961 152.286 2.210 0.009 0.424 C10 90C 1 90C C13 C2 C 0 1 Y N N 72.275 -0.835 149.943 -0.559 -0.091 0.383 C13 90C 2 90C C15 C3 C 0 1 Y N N 73.486 -2.674 151.171 1.512 0.530 -0.660 C15 90C 3 90C C17 C4 C 0 1 Y N N 72.434 1.142 148.324 -2.729 -1.452 0.300 C17 90C 4 90C C20 C5 C 0 1 Y N N 73.928 3.502 147.685 -4.024 -3.899 0.186 C20 90C 5 90C C22 C6 C 0 1 Y N N 74.668 2.193 147.997 -4.175 -3.087 1.303 C22 90C 6 90C C24 C7 C 0 1 N N N 71.070 -1.031 147.534 -2.759 1.003 0.398 C24 90C 7 90C C26 C8 C 0 1 N N N 69.222 0.439 146.657 -4.615 1.182 -1.237 C26 90C 8 90C C01 C9 C 0 1 N N N 76.846 -3.810 157.483 8.249 -1.890 -0.313 C01 90C 9 90C C02 C10 C 0 1 N N N 75.598 -4.353 156.860 7.690 -0.476 -0.485 C02 90C 10 90C C03 C11 C 0 1 N N N 75.848 -5.869 156.559 8.198 0.116 -1.801 C03 90C 11 90C C05 C12 C 0 1 N N N 75.722 -4.117 154.607 5.649 0.813 -0.671 C05 90C 12 90C C06 C13 C 0 1 N N N 74.658 -3.904 153.524 4.125 0.706 -0.768 C06 90C 13 90C C08 C14 C 0 1 N N N 74.431 -1.672 154.668 4.177 -1.284 0.608 C08 90C 14 90C C09 C15 C 0 1 N N N 75.133 -2.386 155.869 5.701 -1.177 0.706 C09 90C 15 90C C11 C16 C 0 1 Y N N 72.946 -0.538 152.322 1.521 -0.568 1.485 C11 90C 16 90C C12 C17 C 0 1 Y N N 72.374 -0.019 151.232 0.144 -0.619 1.468 C12 90C 17 90C C14 C18 C 0 1 Y N N 72.793 -2.090 149.903 0.136 0.477 -0.686 C14 90C 18 90C C16 C19 C 0 1 N N N 71.590 -0.140 148.720 -2.037 -0.146 0.361 C16 90C 19 90C C18 C20 C 0 1 Y N N 71.808 2.285 148.060 -2.576 -2.273 -0.818 C18 90C 20 90C C19 C21 C 0 1 Y N N 72.597 3.555 147.717 -3.222 -3.489 -0.872 C19 90C 21 90C C23 C22 C 0 1 Y N N 73.970 1.089 148.298 -3.532 -1.869 1.363 C23 90C 22 90C C25 C23 C 0 1 N N N 70.536 -0.244 146.310 -4.256 0.957 0.233 C25 90C 23 90C C27 C24 C 0 1 N N N 68.379 0.408 145.390 -6.121 0.994 -1.429 C27 90C 24 90C C29 C25 C 0 1 Y N N 70.150 -2.177 148.013 -2.079 2.291 0.597 C29 90C 25 90C C30 C26 C 0 1 Y N N 70.304 -3.385 147.499 -1.415 2.558 1.799 C30 90C 26 90C C31 C27 C 0 1 Y N N 69.404 -4.531 147.985 -0.781 3.769 1.979 C31 90C 27 90C C32 C28 C 0 1 Y N N 68.481 -4.306 148.914 -0.800 4.720 0.973 C32 90C 28 90C C33 C29 C 0 1 Y N N 68.300 -2.899 149.479 -1.455 4.464 -0.219 C33 90C 29 90C C34 C30 C 0 1 Y N N 69.090 -1.910 149.086 -2.089 3.256 -0.417 C34 90C 30 90C N04 N1 N 0 1 N N N 75.199 -3.691 155.757 6.222 -0.530 -0.506 N04 90C 31 90C N07 N2 N 0 1 N N N 74.208 -2.517 153.505 3.604 0.059 0.444 N07 90C 32 90C O21 O1 O 0 1 N N N 74.637 4.675 147.363 -4.659 -5.098 0.130 O21 90C 33 90C O28 O2 O 0 1 N N N 68.996 1.215 144.441 -6.456 1.204 -2.802 O28 90C 34 90C H1 H1 H 0 1 N N N 73.917 -3.664 151.141 2.050 0.978 -1.483 H1 90C 35 90C H2 H2 H 0 1 N N N 75.747 2.162 147.974 -4.799 -3.409 2.123 H2 90C 36 90C H4 H4 H 0 1 N N N 69.403 1.478 146.969 -4.335 2.194 -1.529 H4 90C 37 90C H5 H5 H 0 1 N N N 68.713 -0.103 147.467 -4.077 0.464 -1.856 H5 90C 38 90C H6 H6 H 0 1 N N N 77.101 -4.404 158.373 7.920 -2.515 -1.143 H6 90C 39 90C H7 H7 H 0 1 N N N 77.671 -3.864 156.758 9.338 -1.851 -0.297 H7 90C 40 90C H8 H8 H 0 1 N N N 76.683 -2.762 157.776 7.887 -2.312 0.625 H8 90C 41 90C H9 H9 H 0 1 N N N 74.804 -4.310 157.620 8.019 0.148 0.346 H9 90C 42 90C H10 H10 H 0 1 N N N 76.172 -6.378 157.479 7.869 -0.508 -2.632 H10 90C 43 90C H11 H11 H 0 1 N N N 74.918 -6.329 156.194 7.800 1.123 -1.924 H11 90C 44 90C H12 H12 H 0 1 N N N 76.630 -5.966 155.792 9.287 0.156 -1.785 H12 90C 45 90C H13 H13 H 0 1 N N N 75.977 -5.184 154.681 6.040 1.267 -1.581 H13 90C 46 90C H14 H14 H 0 1 N N N 76.627 -3.539 154.367 5.916 1.431 0.187 H14 90C 47 90C H15 H15 H 0 1 N N N 73.799 -4.559 153.729 3.696 1.704 -0.861 H15 90C 48 90C H16 H16 H 0 1 N N N 75.086 -4.158 152.543 3.857 0.112 -1.642 H16 90C 49 90C H17 H17 H 0 1 N N N 75.059 -0.823 154.359 3.910 -1.901 -0.250 H17 90C 50 90C H18 H18 H 0 1 N N N 73.455 -1.300 155.013 3.786 -1.738 1.519 H18 90C 51 90C H19 H19 H 0 1 N N N 76.158 -1.995 155.951 5.969 -0.582 1.579 H19 90C 52 90C H20 H20 H 0 1 N N N 74.575 -2.147 156.786 6.130 -2.174 0.799 H20 90C 53 90C H21 H21 H 0 1 N N N 72.987 0.040 153.234 2.065 -0.977 2.323 H21 90C 54 90C H22 H22 H 0 1 N N N 71.978 0.985 151.262 -0.391 -1.060 2.296 H22 90C 55 90C H23 H23 H 0 1 N N N 72.725 -2.678 149.000 -0.406 0.886 -1.526 H23 90C 56 90C H25 H25 H 0 1 N N N 70.729 2.320 148.087 -1.953 -1.955 -1.641 H25 90C 57 90C H26 H26 H 0 1 N N N 72.081 4.479 147.504 -3.105 -4.125 -1.737 H26 90C 58 90C H27 H27 H 0 1 N N N 74.485 0.166 148.521 -3.649 -1.239 2.232 H27 90C 59 90C H28 H28 H 0 1 N N N 70.374 -0.940 145.473 -4.627 -0.016 0.553 H28 90C 60 90C H29 H29 H 0 1 N N N 71.275 0.517 146.017 -4.712 1.738 0.842 H29 90C 61 90C H30 H30 H 0 1 N N N 67.370 0.789 145.604 -6.401 -0.018 -1.137 H30 90C 62 90C H31 H31 H 0 1 N N N 68.309 -0.623 145.014 -6.658 1.712 -0.810 H31 90C 63 90C H32 H32 H 0 1 N N N 71.056 -3.565 146.744 -1.400 1.817 2.585 H32 90C 64 90C H33 H33 H 0 1 N N N 69.522 -5.521 147.571 -0.268 3.976 2.906 H33 90C 65 90C H34 H34 H 0 1 N N N 67.861 -5.116 149.268 -0.302 5.667 1.120 H34 90C 66 90C H35 H35 H 0 1 N N N 67.523 -2.708 150.204 -1.466 5.212 -0.999 H35 90C 67 90C H36 H36 H 0 1 N N N 68.987 -0.926 149.518 -2.595 3.056 -1.349 H36 90C 68 90C H38 H38 H 0 1 N N N 75.570 4.496 147.377 -4.145 -5.833 0.493 H38 90C 69 90C H39 H39 H 0 1 N N N 68.485 1.210 143.640 -7.397 1.101 -2.998 H39 90C 70 # 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 90C O28 C27 SING N N 1 90C C27 C26 SING N N 2 90C C25 C26 SING N N 3 90C C25 C24 SING N N 4 90C O21 C20 SING N N 5 90C C30 C31 DOUB Y N 6 90C C30 C29 SING Y N 7 90C C24 C29 SING N N 8 90C C24 C16 DOUB N E 9 90C C20 C19 DOUB Y N 10 90C C20 C22 SING Y N 11 90C C19 C18 SING Y N 12 90C C31 C32 SING Y N 13 90C C22 C23 DOUB Y N 14 90C C29 C34 DOUB Y N 15 90C C18 C17 DOUB Y N 16 90C C23 C17 SING Y N 17 90C C17 C16 SING N N 18 90C C16 C13 SING N N 19 90C C32 C33 DOUB Y N 20 90C C34 C33 SING Y N 21 90C C14 C13 DOUB Y N 22 90C C14 C15 SING Y N 23 90C C13 C12 SING Y N 24 90C C15 C10 DOUB Y N 25 90C C12 C11 DOUB Y N 26 90C C10 C11 SING Y N 27 90C C10 N07 SING N N 28 90C N07 C06 SING N N 29 90C N07 C08 SING N N 30 90C C06 C05 SING N N 31 90C C05 N04 SING N N 32 90C C08 C09 SING N N 33 90C N04 C09 SING N N 34 90C N04 C02 SING N N 35 90C C03 C02 SING N N 36 90C C02 C01 SING N N 37 90C C15 H1 SING N N 38 90C C22 H2 SING N N 39 90C C26 H4 SING N N 40 90C C26 H5 SING N N 41 90C C01 H6 SING N N 42 90C C01 H7 SING N N 43 90C C01 H8 SING N N 44 90C C02 H9 SING N N 45 90C C03 H10 SING N N 46 90C C03 H11 SING N N 47 90C C03 H12 SING N N 48 90C C05 H13 SING N N 49 90C C05 H14 SING N N 50 90C C06 H15 SING N N 51 90C C06 H16 SING N N 52 90C C08 H17 SING N N 53 90C C08 H18 SING N N 54 90C C09 H19 SING N N 55 90C C09 H20 SING N N 56 90C C11 H21 SING N N 57 90C C12 H22 SING N N 58 90C C14 H23 SING N N 59 90C C18 H25 SING N N 60 90C C19 H26 SING N N 61 90C C23 H27 SING N N 62 90C C25 H28 SING N N 63 90C C25 H29 SING N N 64 90C C27 H30 SING N N 65 90C C27 H31 SING N N 66 90C C30 H32 SING N N 67 90C C31 H33 SING N N 68 90C C32 H34 SING N N 69 90C C33 H35 SING N N 70 90C C34 H36 SING N N 71 90C O21 H38 SING N N 72 90C O28 H39 SING N N 73 # 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 90C InChI InChI 1.03 "InChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+" 90C InChIKey InChI 1.03 RUUIHSHMHGOGMZ-QVIHXGFCSA-N 90C SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CCCO)c4ccccc4" 90C SMILES CACTVS 3.385 "CC(C)N1CCN(CC1)c2ccc(cc2)C(c3ccc(O)cc3)=C(CCCO)c4ccccc4" 90C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)O" 90C SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)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 90C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 90C "Create component" 2017-11-16 PDBJ 90C "Initial release" 2018-12-26 RCSB #