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                    2009-01-16 
_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 N N 2  
38M C   H    SING Y N 3  
38M C1  C2   DOUB N 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 Y N 9  
38M C6  C4   SING Y N 10 
38M C5  C4   SING N 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 N 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 Y N 71 
38M C12 C13  SING N N 72 
38M C12 H12  SING N N 73 
38M C13 CL   SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b GMBUMIBZLYNLLU-SVEHJYQDBT                                                                                                                                                                                
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                                                                                                                                            
# 
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 
# 
