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 
# 
