data_1QT # _chem_comp.id 1QT _chem_comp.name "(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H44 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-30 _chem_comp.pdbx_modified_date 2013-07-05 _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 504.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QT _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 4K8S _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 1QT C2 C2 C 0 1 N N N 62.791 -7.577 25.821 -4.221 2.176 2.181 C2 1QT 1 1QT C3 C3 C 0 1 N N N 61.564 -8.296 26.419 -4.077 3.706 2.109 C3 1QT 2 1QT C4 C4 C 0 1 N N N 62.114 -9.659 25.881 -5.119 3.675 0.977 C4 1QT 3 1QT C1 C1 C 0 1 N N N 63.078 -8.848 24.965 -4.674 2.232 0.718 C1 1QT 4 1QT C24 C24 C 0 1 N N N 62.605 -8.740 23.492 -3.523 2.114 -0.284 C24 1QT 5 1QT O3 O3 O 0 1 N N N 64.425 -9.279 25.016 -5.740 1.340 0.409 O3 1QT 6 1QT C26 C26 C 0 1 Y N N 65.346 -8.636 24.298 -5.409 0.060 0.088 C26 1QT 7 1QT C27 C27 C 0 1 Y N N 66.664 -8.702 24.751 -6.420 -0.896 0.077 C27 1QT 8 1QT C28 C28 C 0 1 Y N N 67.647 -8.007 24.061 -6.134 -2.206 -0.250 C28 1QT 9 1QT C29 C29 C 0 1 Y N N 67.297 -7.298 22.914 -4.839 -2.568 -0.571 C29 1QT 10 1QT C31 C31 C 0 1 N N N 68.318 -6.561 22.112 -4.524 -3.997 -0.934 C31 1QT 11 1QT C32 C32 C 0 1 N N N 68.236 -5.102 22.524 -4.796 -4.217 -2.424 C32 1QT 12 1QT C30 C30 C 0 1 Y N N 66.001 -7.234 22.472 -3.834 -1.622 -0.561 C30 1QT 13 1QT C25 C25 C 0 1 Y N N 65.017 -7.919 23.155 -4.113 -0.305 -0.228 C25 1QT 14 1QT C23 C23 C 0 1 N N S 63.578 -7.834 22.641 -2.977 0.685 -0.213 C23 1QT 15 1QT N2 N2 N 0 1 N N N 63.537 -8.116 21.156 -2.103 0.440 -1.369 N2 1QT 16 1QT C22 C22 C 0 1 N N N 63.728 -9.541 20.725 -0.859 -0.224 -0.956 C22 1QT 17 1QT C21 C21 C 0 1 N N R 64.238 -9.464 19.262 0.163 0.829 -0.524 C21 1QT 18 1QT O2 O2 O 0 1 N N N 65.153 -8.372 19.187 -0.314 1.505 0.642 O2 1QT 19 1QT C5 C5 C 0 1 N N S 64.992 -10.720 18.728 1.496 0.148 -0.209 C5 1QT 20 1QT C20 C20 C 0 1 N N N 65.401 -10.514 17.269 1.344 -0.727 1.038 C20 1QT 21 1QT C18 C18 C 0 1 Y N N 65.843 -11.801 16.635 2.442 -1.759 1.063 C18 1QT 22 1QT C19 C19 C 0 1 Y N N 64.942 -12.567 15.916 3.762 -1.363 1.160 C19 1QT 23 1QT C17 C17 C 0 1 Y N N 67.161 -12.215 16.821 2.127 -3.103 0.988 C17 1QT 24 1QT C16 C16 C 0 1 Y N N 67.573 -13.417 16.261 3.133 -4.051 1.011 C16 1QT 25 1QT C15 C15 C 0 1 Y N N 66.678 -14.196 15.516 4.454 -3.654 1.108 C15 1QT 26 1QT C14 C14 C 0 1 Y N N 65.353 -13.770 15.335 4.769 -2.311 1.182 C14 1QT 27 1QT C13 C13 C 0 1 N N N 64.379 -14.646 14.524 6.209 -1.880 1.285 C13 1QT 28 1QT C12 C12 C 0 1 N N N 63.361 -15.316 15.452 6.593 -1.084 0.036 C12 1QT 29 1QT C11 C11 C 0 1 N N N 64.007 -16.453 16.252 6.358 0.406 0.289 C11 1QT 30 1QT C10 C10 C 0 1 N N N 63.085 -16.939 17.390 6.900 1.215 -0.891 C10 1QT 31 1QT C9 C9 C 0 1 N N N 62.808 -15.751 18.333 6.357 2.644 -0.821 C9 1QT 32 1QT C8 C8 C 0 1 N N N 64.075 -15.121 18.959 5.101 2.756 -1.688 C8 1QT 33 1QT C7 C7 C 0 1 N N N 63.631 -14.075 20.004 3.892 3.050 -0.798 C7 1QT 34 1QT C6 C6 C 0 1 N N N 64.466 -12.809 19.928 2.851 1.979 -0.994 C6 1QT 35 1QT O1 O1 O 0 1 N N N 65.323 -12.609 20.776 2.310 1.834 -2.070 O1 1QT 36 1QT N1 N1 N 0 1 N N N 64.228 -11.978 18.903 2.528 1.174 0.058 N1 1QT 37 1QT H1 H1 H 0 1 N N N 63.576 -7.336 26.552 -3.275 1.654 2.326 H1 1QT 38 1QT H2 H2 H 0 1 N N N 62.549 -6.679 25.233 -4.998 1.842 2.868 H2 1QT 39 1QT H3 H3 H 0 1 N N N 61.498 -8.238 27.515 -4.422 4.219 3.006 H3 1QT 40 1QT H4 H4 H 0 1 N N N 60.604 -7.992 25.977 -3.090 4.037 1.786 H4 1QT 41 1QT H5 H5 H 0 1 N N N 61.375 -10.268 25.340 -6.148 3.758 1.328 H5 1QT 42 1QT H6 H6 H 0 1 N N N 62.617 -10.279 26.638 -4.895 4.357 0.157 H6 1QT 43 1QT H7 H7 H 0 1 N N N 61.597 -8.301 23.471 -3.888 2.319 -1.290 H7 1QT 44 1QT H8 H8 H 0 1 N N N 62.576 -9.747 23.051 -2.736 2.823 -0.026 H8 1QT 45 1QT H9 H9 H 0 1 N N N 66.915 -9.285 25.625 -7.432 -0.613 0.327 H9 1QT 46 1QT H10 H10 H 0 1 N N N 68.670 -8.016 24.408 -6.920 -2.946 -0.254 H10 1QT 47 1QT H11 H11 H 0 1 N N N 68.101 -6.663 21.038 -3.475 -4.203 -0.722 H11 1QT 48 1QT H12 H12 H 0 1 N N N 69.322 -6.957 22.323 -5.152 -4.667 -0.347 H12 1QT 49 1QT H13 H13 H 0 1 N N N 68.975 -4.518 21.955 -4.568 -5.250 -2.686 H13 1QT 50 1QT H14 H14 H 0 1 N N N 67.226 -4.718 22.316 -5.845 -4.011 -2.636 H14 1QT 51 1QT H15 H15 H 0 1 N N N 68.447 -5.012 23.600 -4.168 -3.546 -3.010 H15 1QT 52 1QT H16 H16 H 0 1 N N N 65.752 -6.652 21.597 -2.824 -1.908 -0.813 H16 1QT 53 1QT H17 H17 H 0 1 N N N 63.245 -6.796 22.785 -2.402 0.563 0.705 H17 1QT 54 1QT H18 H18 H 0 1 N N N 64.258 -7.572 20.726 -1.908 1.298 -1.863 H18 1QT 55 1QT H20 H20 H 0 1 N N N 62.775 -10.088 20.772 -1.065 -0.895 -0.122 H20 1QT 56 1QT H21 H21 H 0 1 N N N 64.470 -10.041 21.365 -0.459 -0.797 -1.793 H21 1QT 57 1QT H22 H22 H 0 1 N N N 63.376 -9.277 18.605 0.304 1.550 -1.329 H22 1QT 58 1QT H23 H23 H 0 1 N N N 64.731 -7.582 19.505 -0.463 0.923 1.400 H23 1QT 59 1QT H24 H24 H 0 1 N N N 65.918 -10.807 19.315 1.801 -0.467 -1.056 H24 1QT 60 1QT H25 H25 H 0 1 N N N 66.230 -9.792 17.229 1.411 -0.103 1.929 H25 1QT 61 1QT H26 H26 H 0 1 N N N 64.541 -10.117 16.709 0.376 -1.226 1.015 H26 1QT 62 1QT H27 H27 H 0 1 N N N 63.920 -12.235 15.804 4.008 -0.313 1.219 H27 1QT 63 1QT H28 H28 H 0 1 N N N 67.851 -11.611 17.391 1.095 -3.412 0.913 H28 1QT 64 1QT H29 H29 H 0 1 N N N 68.590 -13.753 16.401 2.887 -5.101 0.953 H29 1QT 65 1QT H30 H30 H 0 1 N N N 67.009 -15.127 15.080 5.240 -4.395 1.125 H30 1QT 66 1QT H31 H31 H 0 1 N N N 63.846 -14.016 13.796 6.339 -1.254 2.168 H31 1QT 67 1QT H32 H32 H 0 1 N N N 64.948 -15.422 13.991 6.847 -2.760 1.366 H32 1QT 68 1QT H33 H33 H 0 1 N N N 62.964 -14.565 16.151 7.646 -1.253 -0.193 H33 1QT 69 1QT H34 H34 H 0 1 N N N 62.538 -15.725 14.847 5.981 -1.411 -0.805 H34 1QT 70 1QT H35 H35 H 0 1 N N N 64.213 -17.295 15.574 5.290 0.592 0.398 H35 1QT 71 1QT H36 H36 H 0 1 N N N 64.951 -16.093 16.686 6.874 0.705 1.202 H36 1QT 72 1QT H37 H37 H 0 1 N N N 62.138 -17.308 16.969 7.989 1.238 -0.847 H37 1QT 73 1QT H38 H38 H 0 1 N N N 63.578 -17.749 17.948 6.583 0.752 -1.825 H38 1QT 74 1QT H39 H39 H 0 1 N N N 62.284 -14.972 17.760 6.109 2.888 0.212 H39 1QT 75 1QT H40 H40 H 0 1 N N N 62.160 -16.104 19.149 7.114 3.339 -1.186 H40 1QT 76 1QT H41 H41 H 0 1 N N N 64.676 -15.902 19.447 5.228 3.563 -2.408 H41 1QT 77 1QT H42 H42 H 0 1 N N N 64.674 -14.633 18.176 4.942 1.817 -2.218 H42 1QT 78 1QT H43 H43 H 0 1 N N N 62.577 -13.817 19.823 4.205 3.066 0.246 H43 1QT 79 1QT H44 H44 H 0 1 N N N 63.735 -14.510 21.009 3.471 4.019 -1.066 H44 1QT 80 1QT H45 H45 H 0 1 N N N 63.517 -12.213 18.240 2.948 1.268 0.927 H45 1QT 81 # 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 1QT C13 C14 SING N N 1 1QT C13 C12 SING N N 2 1QT C14 C15 DOUB Y N 3 1QT C14 C19 SING Y N 4 1QT C12 C11 SING N N 5 1QT C15 C16 SING Y N 6 1QT C19 C18 DOUB Y N 7 1QT C11 C10 SING N N 8 1QT C16 C17 DOUB Y N 9 1QT C18 C17 SING Y N 10 1QT C18 C20 SING N N 11 1QT C20 C5 SING N N 12 1QT C10 C9 SING N N 13 1QT C9 C8 SING N N 14 1QT C5 N1 SING N N 15 1QT C5 C21 SING N N 16 1QT N1 C6 SING N N 17 1QT C8 C7 SING N N 18 1QT O2 C21 SING N N 19 1QT C21 C22 SING N N 20 1QT C6 C7 SING N N 21 1QT C6 O1 DOUB N N 22 1QT C22 N2 SING N N 23 1QT N2 C23 SING N N 24 1QT C31 C32 SING N N 25 1QT C31 C29 SING N N 26 1QT C30 C29 DOUB Y N 27 1QT C30 C25 SING Y N 28 1QT C23 C25 SING N N 29 1QT C23 C24 SING N N 30 1QT C29 C28 SING Y N 31 1QT C25 C26 DOUB Y N 32 1QT C24 C1 SING N N 33 1QT C28 C27 DOUB Y N 34 1QT C26 C27 SING Y N 35 1QT C26 O3 SING N N 36 1QT C1 O3 SING N N 37 1QT C1 C2 SING N N 38 1QT C1 C4 SING N N 39 1QT C2 C3 SING N N 40 1QT C4 C3 SING N N 41 1QT C2 H1 SING N N 42 1QT C2 H2 SING N N 43 1QT C3 H3 SING N N 44 1QT C3 H4 SING N N 45 1QT C4 H5 SING N N 46 1QT C4 H6 SING N N 47 1QT C24 H7 SING N N 48 1QT C24 H8 SING N N 49 1QT C27 H9 SING N N 50 1QT C28 H10 SING N N 51 1QT C31 H11 SING N N 52 1QT C31 H12 SING N N 53 1QT C32 H13 SING N N 54 1QT C32 H14 SING N N 55 1QT C32 H15 SING N N 56 1QT C30 H16 SING N N 57 1QT C23 H17 SING N N 58 1QT N2 H18 SING N N 59 1QT C22 H20 SING N N 60 1QT C22 H21 SING N N 61 1QT C21 H22 SING N N 62 1QT O2 H23 SING N N 63 1QT C5 H24 SING N N 64 1QT C20 H25 SING N N 65 1QT C20 H26 SING N N 66 1QT C19 H27 SING N N 67 1QT C17 H28 SING N N 68 1QT C16 H29 SING N N 69 1QT C15 H30 SING N N 70 1QT C13 H31 SING N N 71 1QT C13 H32 SING N N 72 1QT C12 H33 SING N N 73 1QT C12 H34 SING N N 74 1QT C11 H35 SING N N 75 1QT C11 H36 SING N N 76 1QT C10 H37 SING N N 77 1QT C10 H38 SING N N 78 1QT C9 H39 SING N N 79 1QT C9 H40 SING N N 80 1QT C8 H41 SING N N 81 1QT C8 H42 SING N N 82 1QT C7 H43 SING N N 83 1QT C7 H44 SING N N 84 1QT N1 H45 SING N N 85 # 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 1QT SMILES ACDLabs 12.01 "O=C2NC(Cc1cccc(c1)CCCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC" 1QT InChI InChI 1.03 "InChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1" 1QT InChIKey InChI 1.03 QPAQZVPVDCXNCF-YTCPBCGMSA-N 1QT SMILES_CANONICAL CACTVS 3.370 "CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1" 1QT SMILES CACTVS 3.370 "CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1" 1QT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1ccc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5cccc(c5)CCCCCCCC(=O)N4)O" 1QT SMILES "OpenEye OEToolkits" 1.7.6 "CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCCCCC(=O)N4)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 1QT "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one" 1QT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(11S)-11-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-oxidanyl-ethyl]-10-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-9-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 1QT "Create component" 2013-04-30 RCSB 1QT "Initial release" 2013-07-10 RCSB #