data_7X1
# 
_chem_comp.id                                    7X1 
_chem_comp.name                                  N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C24 H27 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        470.949 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X1 
_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        2VWU 
_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 
7X1 C1   C1   C  0 1 N N N 9.540  10.430 10.625 9.540  10.430 10.625 C1   7X1 1  
7X1 O2   O2   O  0 1 N N N 10.962 10.664 10.724 10.962 10.664 10.724 O2   7X1 2  
7X1 C3   C3   C  0 1 Y N N 11.650 9.565  11.160 11.650 9.565  11.160 C3   7X1 3  
7X1 C4   C4   C  0 1 Y N N 11.083 8.324  11.397 11.083 8.324  11.397 C4   7X1 4  
7X1 C5   C5   C  0 1 Y N N 11.887 7.259  11.864 11.887 7.259  11.864 C5   7X1 5  
7X1 C6   C6   C  0 1 Y N N 11.379 5.964  12.157 11.379 5.964  12.157 C6   7X1 6  
7X1 N7   N7   N  0 1 N N N 10.020 5.703  11.964 10.020 5.703  11.964 N7   7X1 7  
7X1 C8   C8   C  0 1 Y N N 9.386  4.513  12.377 9.386  4.513  12.377 C8   7X1 8  
7X1 C9   C9   C  0 1 Y N N 9.271  4.240  13.720 9.271  4.240  13.720 C9   7X1 9  
7X1 O10  O10  O  0 1 N N N 9.711  4.962  14.784 9.711  4.962  14.784 O10  7X1 10 
7X1 C11  C11  C  0 1 N N N 9.506  4.100  15.915 9.506  4.100  15.915 C11  7X1 11 
7X1 O12  O12  O  0 1 N N N 8.634  3.050  15.480 8.634  3.050  15.480 O12  7X1 12 
7X1 C13  C13  C  0 1 Y N N 8.613  3.078  14.141 8.613  3.078  14.141 C13  7X1 13 
7X1 C14  C14  C  0 1 Y N N 8.079  2.166  13.239 8.079  2.166  13.239 C14  7X1 14 
7X1 C15  C15  C  0 1 Y N N 8.214  2.431  11.883 8.214  2.431  11.883 C15  7X1 15 
7X1 C16  C16  C  0 1 Y N N 8.846  3.608  11.470 8.846  3.608  11.470 C16  7X1 16 
7X1 CL1  CL1  CL 0 0 N N N 9.024  3.933  9.783  9.024  3.933  9.783  CL1  7X1 17 
7X1 N18  N18  N  0 1 Y N N 12.232 5.014  12.601 12.232 5.014  12.601 N18  7X1 18 
7X1 C19  C19  C  0 1 Y N N 13.531 5.246  12.751 13.531 5.246  12.751 C19  7X1 19 
7X1 N20  N20  N  0 1 Y N N 14.054 6.431  12.477 14.054 6.431  12.477 N20  7X1 20 
7X1 C21  C21  C  0 1 Y N N 13.287 7.460  12.033 13.287 7.460  12.033 C21  7X1 21 
7X1 C22  C22  C  0 1 Y N N 13.838 8.727  11.758 13.838 8.727  11.758 C22  7X1 22 
7X1 C23  C23  C  0 1 Y N N 13.035 9.753  11.323 13.035 9.753  11.323 C23  7X1 23 
7X1 O24  O24  O  0 1 N N N 13.496 10.999 11.030 13.496 10.999 11.030 O24  7X1 24 
7X1 C25  C25  C  0 1 N N N 14.855 11.249 11.356 14.855 11.249 11.356 C25  7X1 25 
7X1 C26  C26  C  0 1 N N N 15.016 12.779 11.297 15.016 12.779 11.297 C26  7X1 26 
7X1 C27  C27  C  0 1 N N N 15.268 13.208 9.854  15.268 13.208 9.854  C27  7X1 27 
7X1 N28  N28  N  0 1 N N N 15.373 14.676 9.688  15.373 14.676 9.688  N28  7X1 28 
7X1 C29  C29  C  0 1 N N N 16.736 15.162 9.991  16.736 15.162 9.991  C29  7X1 29 
7X1 C30  C30  C  0 1 N N N 16.767 16.701 9.931  16.767 16.701 9.931  C30  7X1 30 
7X1 C31  C31  C  0 1 N N N 16.298 17.182 8.544  16.298 17.182 8.544  C31  7X1 31 
7X1 C32  C32  C  0 1 N N N 14.981 16.502 8.115  14.981 16.502 8.115  C32  7X1 32 
7X1 C33  C33  C  0 1 N N N 15.094 14.970 8.279  15.094 14.970 8.279  C33  7X1 33 
7X1 H1C1 1H1C H  0 0 N N N 9.107  10.371 11.634 9.106  10.370 11.634 H1C1 7X1 34 
7X1 H1C2 2H1C H  0 0 N N N 9.070  11.257 10.072 9.070  11.257 10.073 H1C2 7X1 35 
7X1 H1C3 3H1C H  0 0 N N N 9.361  9.484  10.093 9.361  9.484  10.093 H1C3 7X1 36 
7X1 H4   H4   H  0 1 N N N 10.028 8.170  11.225 10.028 8.170  11.225 H4   7X1 37 
7X1 H7   H7   H  0 1 N N N 9.466  6.399  11.507 9.466  6.399  11.507 H7   7X1 38 
7X1 H111 1H11 H  0 0 N N N 10.465 3.684  16.259 10.465 3.684  16.259 H111 7X1 39 
7X1 H112 2H11 H  0 0 N N N 9.067  4.653  16.758 9.067  4.654  16.758 H112 7X1 40 
7X1 H14  H14  H  0 1 N N N 7.573  1.276  13.583 7.573  1.276  13.583 H14  7X1 41 
7X1 H15  H15  H  0 1 N N N 7.834  1.733  11.152 7.833  1.733  11.152 H15  7X1 42 
7X1 H19  H19  H  0 1 N N N 14.173 4.452  13.103 14.173 4.452  13.103 H19  7X1 43 
7X1 H22  H22  H  0 1 N N N 14.897 8.892  11.890 14.897 8.892  11.890 H22  7X1 44 
7X1 H251 1H25 H  0 0 N N N 15.093 10.869 12.361 15.093 10.869 12.361 H251 7X1 45 
7X1 H252 2H25 H  0 0 N N N 15.540 10.741 10.662 15.540 10.741 10.661 H252 7X1 46 
7X1 H261 1H26 H  0 0 N N N 14.098 13.259 11.667 14.098 13.259 11.667 H261 7X1 47 
7X1 H262 2H26 H  0 0 N N N 15.867 13.083 11.924 15.867 13.083 11.924 H262 7X1 48 
7X1 H271 1H27 H  0 0 N N N 16.214 12.756 9.521  16.214 12.756 9.521  H271 7X1 49 
7X1 H272 2H27 H  0 0 N N N 14.407 12.872 9.257  14.407 12.872 9.257  H272 7X1 50 
7X1 H291 1H29 H  0 0 N N N 17.026 14.831 10.999 17.026 14.830 10.999 H291 7X1 51 
7X1 H292 2H29 H  0 0 N N N 17.440 14.755 9.250  17.440 14.755 9.250  H292 7X1 52 
7X1 H331 1H33 H  0 0 N N N 15.910 14.586 7.649  15.910 14.586 7.649  H331 7X1 53 
7X1 H332 2H33 H  0 0 N N N 14.155 14.487 7.971  14.155 14.487 7.971  H332 7X1 54 
7X1 H301 1H30 H  0 0 N N N 16.098 17.109 10.703 16.098 17.109 10.703 H301 7X1 55 
7X1 H302 2H30 H  0 0 N N N 17.795 17.050 10.107 17.795 17.050 10.106 H302 7X1 56 
7X1 H311 1H31 H  0 0 N N N 16.136 18.269 8.584  16.136 18.269 8.584  H311 7X1 57 
7X1 H312 2H31 H  0 0 N N N 17.074 16.919 7.810  17.074 16.919 7.810  H312 7X1 58 
7X1 H321 1H32 H  0 0 N N N 14.159 16.874 8.744  14.159 16.874 8.744  H321 7X1 59 
7X1 H322 2H32 H  0 0 N N N 14.783 16.737 7.059  14.783 16.737 7.059  H322 7X1 60 
# 
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 
7X1 C1  O2   SING N N 1  
7X1 O2  C3   SING N N 2  
7X1 C3  C4   SING N N 3  
7X1 C3  C23  DOUB N N 4  
7X1 C4  C5   DOUB N N 5  
7X1 C5  C6   SING Y N 6  
7X1 C5  C21  SING Y N 7  
7X1 C6  N7   SING Y N 8  
7X1 C6  N18  DOUB N N 9  
7X1 N7  C8   SING Y N 10 
7X1 C8  C9   SING Y N 11 
7X1 C8  C16  DOUB N N 12 
7X1 C9  O10  SING Y N 13 
7X1 C9  C13  DOUB N N 14 
7X1 O10 C11  SING N N 15 
7X1 C11 O12  SING Y N 16 
7X1 O12 C13  SING Y N 17 
7X1 C13 C14  SING N N 18 
7X1 C14 C15  DOUB Y N 19 
7X1 C15 C16  SING N N 20 
7X1 C16 CL1  SING N N 21 
7X1 N18 C19  SING N N 22 
7X1 C19 N20  DOUB N N 23 
7X1 N20 C21  SING N N 24 
7X1 C21 C22  DOUB Y N 25 
7X1 C22 C23  SING Y N 26 
7X1 C23 O24  SING N N 27 
7X1 O24 C25  SING Y N 28 
7X1 C25 C26  SING N N 29 
7X1 C26 C27  SING N N 30 
7X1 C27 N28  SING Y N 31 
7X1 N28 C29  SING Y N 32 
7X1 N28 C33  SING N N 33 
7X1 C29 C30  SING Y N 34 
7X1 C30 C31  SING Y N 35 
7X1 C31 C32  SING Y N 36 
7X1 C32 C33  SING N N 37 
7X1 C1  H1C1 SING N N 38 
7X1 C1  H1C2 SING N N 39 
7X1 C1  H1C3 SING N N 40 
7X1 C4  H4   SING N N 41 
7X1 N7  H7   SING N N 42 
7X1 C11 H111 SING N N 43 
7X1 C11 H112 SING N N 44 
7X1 C14 H14  SING N N 45 
7X1 C15 H15  SING N N 46 
7X1 C19 H19  SING N N 47 
7X1 C22 H22  SING N N 48 
7X1 C25 H251 SING N N 49 
7X1 C25 H252 SING N N 50 
7X1 C26 H261 SING N N 51 
7X1 C26 H262 SING N N 52 
7X1 C27 H271 SING N N 53 
7X1 C27 H272 SING N N 54 
7X1 C29 H291 SING N N 55 
7X1 C29 H292 SING N N 56 
7X1 C33 H331 SING N N 57 
7X1 C33 H332 SING N N 58 
7X1 C30 H301 SING N N 59 
7X1 C30 H302 SING N N 60 
7X1 C31 H311 SING N N 61 
7X1 C31 H312 SING N N 62 
7X1 C32 H321 SING N N 63 
7X1 C32 H322 SING N N 64 
# 
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 
7X1 SMILES           ACDLabs              10.04 Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC)c(OCCCN2CCCCC2)c3                                                                                                                                 
7X1 InChI            InChI                1.02b InChI=1/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/f/h28H 
7X1 InChIKey         InChI                1.02b QHIMVPIOWKYPSO-LBOYIXSDCP                                                                                                                                                        
7X1 SMILES_CANONICAL CACTVS               3.341 COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5                                                                                                                                 
7X1 SMILES           CACTVS               3.341 COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5                                                                                                                                 
7X1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl                                                                                                                                 
7X1 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)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 
7X1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine 
7X1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine 
# 
