data_38M # _chem_comp.id 38M _chem_comp.name "3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 Cl N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 539.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38M _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 3F9N _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 38M C C C 0 1 Y N N 21.915 -10.020 26.579 -0.876 -4.415 2.387 C 38M 1 38M C1 C1 C 0 1 Y N N 22.772 -10.402 27.614 -1.789 -3.398 2.632 C1 38M 2 38M C2 C2 C 0 1 Y N N 24.058 -9.879 27.679 -1.567 -2.129 2.177 C2 38M 3 38M C3 C3 C 0 1 Y N N 24.475 -8.932 26.752 -0.404 -1.847 1.454 C3 38M 4 38M C4 C4 C 0 1 Y N N 23.652 -8.559 25.745 0.523 -2.885 1.207 C4 38M 5 38M C5 C5 C 0 1 Y N N 22.345 -9.115 25.614 0.273 -4.169 1.688 C5 38M 6 38M C6 C6 C 0 1 N N N 24.137 -7.553 24.772 1.737 -2.564 0.444 C6 38M 7 38M O O O 0 1 N N N 23.392 -7.188 23.896 2.572 -3.415 0.200 O 38M 8 38M N N N 0 1 N N N 25.408 -7.015 24.970 1.893 -1.287 0.024 N 38M 9 38M N7 N7 N 0 1 N N N 25.740 -8.366 26.855 -0.145 -0.604 0.984 N7 38M 10 38M C8 C8 C 0 1 N N N 26.161 -7.412 25.981 0.946 -0.342 0.306 C8 38M 11 38M S S S 0 1 N N N 27.724 -6.665 26.131 1.203 1.304 -0.268 S 38M 12 38M C15 C15 C 0 1 N N S 28.669 -7.512 27.314 -0.368 2.057 0.223 C15 38M 13 38M C16 C16 C 0 1 N N N 27.960 -7.431 28.690 -1.461 1.588 -0.702 C16 38M 14 38M C17 C17 C 0 1 N N N 29.963 -6.713 27.278 -0.250 3.580 0.143 C17 38M 15 38M O18 O18 O 0 1 N N N 27.600 -6.354 29.127 -1.180 1.133 -1.791 O18 38M 16 38M N19 N19 N 0 1 N N N 27.742 -8.572 29.440 -2.750 1.675 -0.320 N19 38M 17 38M C20 C20 C 0 1 N N N 31.122 -7.469 27.867 0.779 4.067 1.166 C20 38M 18 38M C21 C21 C 0 1 N N N 32.424 -6.646 27.749 0.997 5.572 0.994 C21 38M 19 38M C22 C22 C 0 1 N N N 32.676 -5.845 29.035 2.025 6.058 2.017 C22 38M 20 38M C23 C23 C 0 1 N N N 28.192 -9.876 28.943 -3.107 2.229 0.993 C23 38M 21 38M C24 C24 C 0 1 N N N 29.332 -10.309 29.903 -3.991 1.219 1.732 C24 38M 22 38M C25 C25 C 0 1 N N N 28.965 -10.170 31.408 -5.193 0.862 0.853 C25 38M 23 38M C26 C26 C 0 1 N N S 28.128 -8.939 31.826 -4.705 0.220 -0.446 C26 38M 24 38M C27 C27 C 0 1 N N N 27.081 -8.555 30.781 -3.827 1.222 -1.211 C27 38M 25 38M C7 C7 C 0 1 N N N 29.146 -7.831 32.088 -5.906 -0.168 -1.310 C7 38M 26 38M C18 C18 C 0 1 N N N 27.437 -9.258 33.192 -3.887 -1.033 -0.121 C18 38M 27 38M C19 C19 C 0 1 N N N 26.843 -8.012 33.800 -3.450 -1.701 -1.428 C19 38M 28 38M N1 N1 N 0 1 N N N 28.657 -6.658 32.855 -5.435 -0.801 -2.549 N1 38M 29 38M C35 C35 C 0 1 N N N 27.992 -7.072 34.161 -4.688 -2.033 -2.264 C35 38M 30 38M C9 C9 C 0 1 Y N N 25.818 -6.045 24.103 3.034 -0.931 -0.707 C9 38M 31 38M C10 C10 C 0 1 Y N N 26.919 -6.185 23.233 2.961 -0.791 -2.086 C10 38M 32 38M C11 C11 C 0 1 Y N N 27.275 -5.164 22.342 4.088 -0.439 -2.804 C11 38M 33 38M C12 C12 C 0 1 Y N N 26.552 -3.964 22.313 5.287 -0.226 -2.151 C12 38M 34 38M C13 C13 C 0 1 Y N N 25.475 -3.843 23.174 5.364 -0.365 -0.776 C13 38M 35 38M C14 C14 C 0 1 Y N N 25.079 -4.866 24.064 4.239 -0.711 -0.052 C14 38M 36 38M CL CL CL 0 0 N N N 24.544 -2.391 23.188 6.872 -0.097 0.040 CL 38M 37 38M H H H 0 1 N N N 20.916 -10.428 26.528 -1.073 -5.410 2.757 H 38M 38 38M H1 H1 H 0 1 N N N 22.435 -11.103 28.363 -2.689 -3.613 3.190 H1 38M 39 38M H2 H2 H 0 1 N N N 24.735 -10.210 28.453 -2.286 -1.347 2.374 H2 38M 40 38M H5 H5 H 0 1 N N N 21.706 -8.841 24.788 0.978 -4.966 1.503 H5 38M 41 38M H15 H15 H 0 1 N N N 28.822 -8.586 27.130 -0.607 1.765 1.246 H15 38M 42 38M H17 H17 H 0 1 N N N 30.198 -6.476 26.230 0.070 3.868 -0.859 H17 38M 43 38M H17A H17A H 0 0 N N N 29.814 -5.804 27.879 -1.218 4.032 0.359 H17A 38M 44 38M H20 H20 H 0 1 N N N 30.918 -7.670 28.929 0.414 3.865 2.173 H20 38M 45 38M H20A H20A H 0 0 N N N 31.247 -8.413 27.316 1.722 3.543 1.010 H20A 38M 46 38M H21 H21 H 0 1 N N N 33.268 -7.331 27.580 1.362 5.773 -0.013 H21 38M 47 38M H21A H21A H 0 0 N N N 32.326 -5.945 26.907 0.053 6.095 1.151 H21A 38M 48 38M H22 H22 H 0 1 N N N 32.736 -6.534 29.891 2.180 7.130 1.895 H22 38M 49 38M H22A H22A H 0 0 N N N 33.622 -5.292 28.943 1.660 5.856 3.024 H22A 38M 50 38M H22B H22B H 0 0 N N N 31.850 -5.136 29.193 2.969 5.535 1.861 H22B 38M 51 38M H23 H23 H 0 1 N N N 27.369 -10.606 28.957 -2.201 2.411 1.571 H23 38M 52 38M H23A H23A H 0 0 N N N 28.536 -9.819 27.900 -3.652 3.163 0.860 H23A 38M 53 38M H24 H24 H 0 1 N N N 29.564 -11.366 29.704 -3.416 0.319 1.944 H24 38M 54 38M H24A H24A H 0 0 N N N 30.187 -9.643 29.714 -4.341 1.658 2.666 H24A 38M 55 38M H25 H25 H 0 1 N N N 28.380 -11.061 31.678 -5.836 0.162 1.386 H25 38M 56 38M H25A H25A H 0 0 N N N 29.927 -10.051 31.927 -5.755 1.767 0.622 H25A 38M 57 38M H27 H27 H 0 1 N N N 26.688 -7.550 30.994 -4.429 2.076 -1.521 H27 38M 58 38M H27A H27A H 0 0 N N N 26.241 -9.265 30.802 -3.397 0.738 -2.088 H27A 38M 59 38M H7 H7 H 0 1 N N N 29.972 -8.276 32.663 -6.537 -0.867 -0.762 H7 38M 60 38M H7A H7A H 0 1 N N N 29.426 -7.443 31.097 -6.480 0.726 -1.555 H7A 38M 61 38M H18 H18 H 0 1 N N N 26.635 -9.992 33.024 -3.007 -0.754 0.458 H18 38M 62 38M H18A H18A H 0 0 N N N 28.192 -9.661 33.883 -4.498 -1.727 0.456 H18A 38M 63 38M H19 H19 H 0 1 N N N 26.171 -7.525 33.078 -2.806 -1.021 -1.986 H19 38M 64 38M H19A H19A H 0 0 N N N 26.260 -8.265 34.698 -2.905 -2.617 -1.204 H19A 38M 65 38M HN1 HN1 H 0 1 N N N 29.435 -6.066 33.065 -6.203 -0.981 -3.178 HN1 38M 66 38M H35 H35 H 0 1 N N N 27.609 -6.188 34.691 -4.380 -2.496 -3.202 H35 38M 67 38M H35A H35A H 0 0 N N N 28.712 -7.572 34.825 -5.325 -2.724 -1.711 H35A 38M 68 38M H10 H10 H 0 1 N N N 27.499 -7.096 23.254 2.024 -0.957 -2.597 H10 38M 69 38M H11 H11 H 0 1 N N N 28.112 -5.303 21.673 4.031 -0.330 -3.877 H11 38M 70 38M H12 H12 H 0 1 N N N 26.825 -3.162 21.643 6.167 0.048 -2.715 H12 38M 71 38M H14 H14 H 0 1 N N N 24.218 -4.736 24.703 4.298 -0.820 1.021 H14 38M 72 # 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 38M C5 C DOUB Y N 1 38M C C1 SING Y N 2 38M C H SING N N 3 38M C1 C2 DOUB Y N 4 38M C1 H1 SING N N 5 38M C3 C2 SING Y N 6 38M C2 H2 SING N N 7 38M C4 C3 DOUB Y N 8 38M C3 N7 SING N N 9 38M C6 C4 SING N N 10 38M C5 C4 SING Y N 11 38M C5 H5 SING N N 12 38M O C6 DOUB N N 13 38M C6 N SING N N 14 38M C9 N SING N N 15 38M N C8 SING N N 16 38M C8 N7 DOUB N N 17 38M C8 S SING N N 18 38M S C15 SING N N 19 38M C17 C15 SING N N 20 38M C15 C16 SING N N 21 38M C15 H15 SING N N 22 38M C16 O18 DOUB N N 23 38M C16 N19 SING N N 24 38M C17 C20 SING N N 25 38M C17 H17 SING N N 26 38M C17 H17A SING N N 27 38M C23 N19 SING N N 28 38M N19 C27 SING N N 29 38M C21 C20 SING N N 30 38M C20 H20 SING N N 31 38M C20 H20A SING N N 32 38M C21 C22 SING N N 33 38M C21 H21 SING N N 34 38M C21 H21A SING N N 35 38M C22 H22 SING N N 36 38M C22 H22A SING N N 37 38M C22 H22B SING N N 38 38M C23 C24 SING N N 39 38M C23 H23 SING N N 40 38M C23 H23A SING N N 41 38M C24 C25 SING N N 42 38M C24 H24 SING N N 43 38M C24 H24A SING N N 44 38M C25 C26 SING N N 45 38M C25 H25 SING N N 46 38M C25 H25A SING N N 47 38M C27 C26 SING N N 48 38M C26 C7 SING N N 49 38M C26 C18 SING N N 50 38M C27 H27 SING N N 51 38M C27 H27A SING N N 52 38M C7 N1 SING N N 53 38M C7 H7 SING N N 54 38M C7 H7A SING N N 55 38M C18 C19 SING N N 56 38M C18 H18 SING N N 57 38M C18 H18A SING N N 58 38M C19 C35 SING N N 59 38M C19 H19 SING N N 60 38M C19 H19A SING N N 61 38M N1 C35 SING N N 62 38M N1 HN1 SING N N 63 38M C35 H35 SING N N 64 38M C35 H35A SING N N 65 38M C10 C9 DOUB Y N 66 38M C14 C9 SING Y N 67 38M C11 C10 SING Y N 68 38M C10 H10 SING N N 69 38M C12 C11 DOUB Y N 70 38M C11 H11 SING N N 71 38M C12 C13 SING Y N 72 38M C12 H12 SING N N 73 38M C13 CL SING N N 74 38M C13 C14 DOUB Y N 75 38M C14 H14 SING N N 76 # 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 38M SMILES ACDLabs 10.04 "Clc1cccc(c1)N4C(=O)c5ccccc5N=C4SC(C(=O)N2CCCC3(C2)CNCCC3)CCCC" 38M SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)C4" 38M SMILES CACTVS 3.341 "CCCC[CH](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C]5(CCCNC5)C4" 38M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl" 38M SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C(=O)N1CCCC2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl" 38M InChI InChI 1.03 "InChI=1S/C29H35ClN4O2S/c1-2-3-13-25(27(36)33-17-8-15-29(20-33)14-7-16-31-19-29)37-28-32-24-12-5-4-11-23(24)26(35)34(28)22-10-6-9-21(30)18-22/h4-6,9-12,18,25,31H,2-3,7-8,13-17,19-20H2,1H3/t25-,29-/m0/s1" 38M InChIKey InChI 1.03 GMBUMIBZLYNLLU-SVEHJYQDSA-N # 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 38M "SYSTEMATIC NAME" ACDLabs 10.04 "3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one" 38M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(3-chlorophenyl)-2-[(2S)-1-[(6S)-4,8-diazaspiro[5.5]undecan-4-yl]-1-oxo-hexan-2-yl]sulfanyl-quinazolin-4-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 38M "Create component" 2008-11-19 RCSB 38M "Modify aromatic_flag" 2011-06-04 RCSB 38M "Modify descriptor" 2011-06-04 RCSB #