data_H8H
# 
_chem_comp.id                                    H8H 
_chem_comp.name                                  N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 Cl N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        542.026 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H8H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2H8H 
_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 
H8H C1   C1   C  0 1 N N N 27.161 14.919 60.117 -8.959 -0.167 -2.540 C1   H8H 1  
H8H N2   N2   N  0 1 N N N 27.123 16.370 59.841 -8.294 -0.885 -1.445 N2   H8H 2  
H8H C3   C3   C  0 1 N N N 26.423 16.591 58.548 -8.193 0.055  -0.323 C3   H8H 3  
H8H C4   C4   C  0 1 N N N 26.374 18.110 58.272 -7.399 -0.586 0.816  C4   H8H 4  
H8H N5   N5   N  0 1 N N N 25.709 18.843 59.376 -6.028 -0.863 0.367  N5   H8H 5  
H8H C6   C6   C  0 1 N N N 26.019 20.240 59.119 -5.363 -1.581 1.462  C6   H8H 6  
H8H C7   C7   C  0 1 N N N 24.755 21.044 58.887 -3.865 -1.684 1.168  C7   H8H 7  
H8H O8   O8   O  0 1 N N N 23.639 20.203 59.086 -3.289 -0.376 1.169  O8   H8H 8  
H8H C9   C9   C  0 1 Y N N 22.516 20.886 58.749 -1.966 -0.530 0.904  C9   H8H 9  
H8H C10  C10  C  0 1 Y N N 21.305 20.187 58.736 -1.140 0.594  0.842  C10  H8H 10 
H8H C11  C11  C  0 1 Y N N 20.126 20.825 58.389 0.205  0.463  0.575  C11  H8H 11 
H8H O12  O12  O  0 1 N N N 18.923 20.176 58.346 1.001  1.561  0.517  O12  H8H 12 
H8H C13  C13  C  0 1 N N N 18.893 18.997 59.145 0.201  2.673  0.924  C13  H8H 13 
H8H C14  C14  C  0 1 N N N 17.671 19.153 60.050 1.102  3.772  1.497  C14  H8H 14 
H8H C15  C15  C  0 1 N N N 17.215 17.825 60.671 0.255  5.016  1.777  C15  H8H 15 
H8H O16  O16  O  0 1 N N N 17.182 16.762 59.711 -0.321 5.491  0.562  O16  H8H 16 
H8H C17  C17  C  0 1 N N N 18.372 16.551 58.955 -1.273 4.520  0.128  C17  H8H 17 
H8H C18  C18  C  0 1 N N N 18.704 17.837 58.173 -0.551 3.236  -0.287 C18  H8H 18 
H8H C19  C19  C  0 1 Y N N 20.148 22.202 58.076 0.747  -0.817 0.365  C19  H8H 19 
H8H C20  C20  C  0 1 Y N N 18.968 22.945 57.735 2.119  -1.012 0.088  C20  H8H 20 
H8H N21  N21  N  0 1 N N N 17.711 22.330 57.689 2.985  0.059  0.014  N21  H8H 21 
H8H C22  C22  C  0 1 Y N N 16.527 23.007 57.288 4.310  -0.139 -0.398 C22  H8H 22 
H8H C23  C23  C  0 1 Y N N 16.474 23.709 56.074 5.073  -1.150 0.175  C23  H8H 23 
H8H O24  O24  O  0 1 N N N 17.397 23.943 55.071 4.774  -2.081 1.129  O24  H8H 24 
H8H C25  C25  C  0 1 N N N 16.972 25.147 54.424 5.785  -3.098 1.007  C25  H8H 25 
H8H O26  O26  O  0 1 N N N 15.554 24.965 54.483 6.914  -2.392 0.459  O26  H8H 26 
H8H C27  C27  C  0 1 Y N N 15.296 24.347 55.685 6.386  -1.346 -0.241 C27  H8H 27 
H8H C28  C28  C  0 1 Y N N 14.176 24.308 56.499 6.931  -0.525 -1.216 C28  H8H 28 
H8H C29  C29  C  0 1 Y N N 14.207 23.604 57.694 6.171  0.483  -1.780 C29  H8H 29 
H8H C30  C30  C  0 1 Y N N 15.364 22.949 58.083 4.864  0.679  -1.375 C30  H8H 30 
H8H CL3  CL3  CL 0 0 N N N 15.356 22.094 59.607 3.915  1.946  -2.086 CL3  H8H 31 
H8H N32  N32  N  0 1 Y N N 19.101 24.256 57.494 2.552  -2.253 -0.099 N32  H8H 32 
H8H C33  C33  C  0 1 Y N N 20.260 24.847 57.528 1.732  -3.289 -0.030 C33  H8H 33 
H8H N34  N34  N  0 1 Y N N 21.381 24.210 57.821 0.450  -3.168 0.223  N34  H8H 34 
H8H C35  C35  C  0 1 Y N N 21.385 22.906 58.107 -0.092 -1.957 0.428  C35  H8H 35 
H8H C36  C36  C  0 1 Y N N 22.564 22.241 58.441 -1.453 -1.796 0.706  C36  H8H 36 
H8H C37  C37  C  0 1 N N N 26.344 18.543 60.684 -6.129 -1.803 -0.755 C37  H8H 37 
H8H C38  C38  C  0 1 N N N 26.387 17.028 60.957 -6.923 -1.162 -1.894 C38  H8H 38 
H8H H11  1H1  H  0 1 N N N 26.272 14.633 60.699 -8.365 0.705  -2.816 H11  H8H 39 
H8H H12  2H1  H  0 1 N N N 28.068 14.679 60.691 -9.058 -0.827 -3.401 H12  H8H 40 
H8H H13A 3H1  H  0 0 N N N 27.170 14.365 59.167 -9.948 0.156  -2.215 H13A H8H 41 
H8H H31  1H3  H  0 1 N N N 25.402 16.184 58.598 -7.685 0.962  -0.654 H31  H8H 42 
H8H H32  2H3  H  0 1 N N N 26.966 16.082 57.738 -9.193 0.308  0.030  H32  H8H 43 
H8H H41  1H4  H  0 1 N N N 25.797 18.275 57.350 -7.371 0.094  1.667  H41  H8H 44 
H8H H42  2H4  H  0 1 N N N 27.403 18.484 58.168 -7.878 -1.519 1.112  H42  H8H 45 
H8H H61  1H6  H  0 1 N N N 26.644 20.300 58.216 -5.514 -1.041 2.396  H61  H8H 46 
H8H H62  2H6  H  0 1 N N N 26.551 20.654 59.988 -5.785 -2.582 1.549  H62  H8H 47 
H8H H71  1H7  H  0 1 N N N 24.747 21.439 57.861 -3.385 -2.293 1.934  H71  H8H 48 
H8H H72  2H7  H  0 1 N N N 24.716 21.886 59.594 -3.717 -2.145 0.192  H72  H8H 49 
H8H H10  H10  H  0 1 N N N 21.289 19.140 58.999 -1.560 1.575  1.005  H10  H8H 50 
H8H H13  H13  H  0 1 N N N 19.795 18.828 59.751 -0.512 2.352  1.683  H13  H8H 51 
H8H H141 1H14 H  0 0 N N N 16.845 19.531 59.430 1.557  3.424  2.425  H141 H8H 52 
H8H H142 2H14 H  0 0 N N N 17.929 19.846 60.865 1.883  4.017  0.776  H142 H8H 53 
H8H H151 1H15 H  0 0 N N N 16.195 17.964 61.058 -0.538 4.763  2.480  H151 H8H 54 
H8H H152 2H15 H  0 0 N N N 17.919 17.553 61.471 0.886  5.794  2.207  H152 H8H 55 
H8H H171 1H17 H  0 0 N N N 18.223 15.717 58.253 -1.964 4.301  0.941  H171 H8H 56 
H8H H172 2H17 H  0 0 N N N 19.202 16.306 59.634 -1.829 4.914  -0.723 H172 H8H 57 
H8H H181 1H18 H  0 0 N N N 19.632 17.686 57.602 0.158  3.458  -1.085 H181 H8H 58 
H8H H182 2H18 H  0 0 N N N 17.878 18.069 57.484 -1.279 2.505  -0.637 H182 H8H 59 
H8H HN21 HN21 H  0 0 N N N 17.643 21.367 57.951 2.677  0.949  0.247  HN21 H8H 60 
H8H H251 1H25 H  0 0 N N N 17.378 25.297 53.412 5.458  -3.884 0.328  H251 H8H 61 
H8H H252 2H25 H  0 0 N N N 17.309 26.055 54.946 6.031  -3.513 1.985  H252 H8H 62 
H8H H28  H28  H  0 1 N N N 13.276 24.827 56.203 7.952  -0.674 -1.536 H28  H8H 63 
H8H H29  H29  H  0 1 N N N 13.329 23.567 58.321 6.600  1.120  -2.540 H29  H8H 64 
H8H H33  H33  H  0 1 N N N 20.308 25.903 57.307 2.135  -4.278 -0.190 H33  H8H 65 
H8H H36  H36  H  0 1 N N N 23.504 22.772 58.460 -2.102 -2.658 0.761  H36  H8H 66 
H8H H371 1H37 H  0 0 N N N 25.748 19.020 61.476 -5.129 -2.056 -1.108 H371 H8H 67 
H8H H372 2H37 H  0 0 N N N 27.373 18.931 60.675 -6.636 -2.710 -0.425 H372 H8H 68 
H8H H381 1H38 H  0 0 N N N 26.895 16.831 61.912 -6.951 -1.842 -2.745 H381 H8H 69 
H8H H382 2H38 H  0 0 N N N 25.363 16.630 61.015 -6.443 -0.230 -2.191 H382 H8H 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 
H8H C1  N2   SING N N 1  
H8H C1  H11  SING N N 2  
H8H C1  H12  SING N N 3  
H8H C1  H13A SING N N 4  
H8H N2  C3   SING N N 5  
H8H N2  C38  SING N N 6  
H8H C3  C4   SING N N 7  
H8H C3  H31  SING N N 8  
H8H C3  H32  SING N N 9  
H8H C4  N5   SING N N 10 
H8H C4  H41  SING N N 11 
H8H C4  H42  SING N N 12 
H8H N5  C6   SING N N 13 
H8H N5  C37  SING N N 14 
H8H C6  C7   SING N N 15 
H8H C6  H61  SING N N 16 
H8H C6  H62  SING N N 17 
H8H C7  O8   SING N N 18 
H8H C7  H71  SING N N 19 
H8H C7  H72  SING N N 20 
H8H O8  C9   SING N N 21 
H8H C9  C10  SING Y N 22 
H8H C9  C36  DOUB Y N 23 
H8H C10 C11  DOUB Y N 24 
H8H C10 H10  SING N N 25 
H8H C11 O12  SING N N 26 
H8H C11 C19  SING Y N 27 
H8H O12 C13  SING N N 28 
H8H C13 C14  SING N N 29 
H8H C13 C18  SING N N 30 
H8H C13 H13  SING N N 31 
H8H C14 C15  SING N N 32 
H8H C14 H141 SING N N 33 
H8H C14 H142 SING N N 34 
H8H C15 O16  SING N N 35 
H8H C15 H151 SING N N 36 
H8H C15 H152 SING N N 37 
H8H O16 C17  SING N N 38 
H8H C17 C18  SING N N 39 
H8H C17 H171 SING N N 40 
H8H C17 H172 SING N N 41 
H8H C18 H181 SING N N 42 
H8H C18 H182 SING N N 43 
H8H C19 C20  DOUB Y N 44 
H8H C19 C35  SING Y N 45 
H8H C20 N21  SING N N 46 
H8H C20 N32  SING Y N 47 
H8H N21 C22  SING N N 48 
H8H N21 HN21 SING N N 49 
H8H C22 C23  SING Y N 50 
H8H C22 C30  DOUB Y N 51 
H8H C23 O24  SING N N 52 
H8H C23 C27  DOUB Y N 53 
H8H O24 C25  SING N N 54 
H8H C25 O26  SING N N 55 
H8H C25 H251 SING N N 56 
H8H C25 H252 SING N N 57 
H8H O26 C27  SING N N 58 
H8H C27 C28  SING Y N 59 
H8H C28 C29  DOUB Y N 60 
H8H C28 H28  SING N N 61 
H8H C29 C30  SING Y N 62 
H8H C29 H29  SING N N 63 
H8H C30 CL3  SING N N 64 
H8H N32 C33  DOUB Y N 65 
H8H C33 N34  SING Y N 66 
H8H C33 H33  SING N N 67 
H8H N34 C35  DOUB Y N 68 
H8H C35 C36  SING Y N 69 
H8H C36 H36  SING N N 70 
H8H C37 C38  SING N N 71 
H8H C37 H371 SING N N 72 
H8H C37 H372 SING N N 73 
H8H C38 H381 SING N N 74 
H8H C38 H382 SING N N 75 
# 
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 
H8H SMILES           ACDLabs              10.04 Clc2ccc1OCOc1c2Nc6ncnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5                                                                                                                                         
H8H InChI            InChI                1.02b InChI=1/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)/f/h31H 
H8H InChIKey         InChI                1.02b OUKYUETWWIPKQR-VJSLDGLSCB                                                                                                                                                                         
H8H SMILES_CANONICAL CACTVS               3.341 CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1                                                                                                                                       
H8H SMILES           CACTVS               3.341 CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1                                                                                                                                       
H8H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl                                                                                                                                     
H8H SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)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 
H8H "SYSTEMATIC NAME" ACDLabs              10.04 N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine 
H8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine                
# 
