data_RNY
# 
_chem_comp.id                                    RNY 
_chem_comp.name                                  "N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLPYRIDINE-4-CARBOXAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-29 
_chem_comp.pdbx_modified_date                    2014-09-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      AQZ 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        583.681 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RNY 
_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        4A9Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
RNY C1   C1   C 0 1 N N N -3.991 -1.788 26.967 6.639   4.696  -0.142 C1   RNY 1  
RNY O2   O2   O 0 1 N N N -3.876 -0.517 26.330 6.680   3.274  -0.276 O2   RNY 2  
RNY C3   C3   C 0 1 Y N N -3.924 -0.424 24.935 5.489   2.627  -0.359 C3   RNY 3  
RNY C4   C4   C 0 1 Y N N -3.895 -1.488 24.017 4.317   3.349  -0.311 C4   RNY 4  
RNY C5   C5   C 0 1 Y N N -3.949 -1.282 22.648 3.090   2.679  -0.396 C5   RNY 5  
RNY N6   N6   N 0 1 Y N N -3.918 -2.363 21.879 1.921   3.336  -0.355 N6   RNY 6  
RNY C7   C7   C 0 1 Y N N -3.976 -2.170 20.570 0.787   2.681  -0.438 C7   RNY 7  
RNY N8   N8   N 0 1 Y N N -4.066 -0.981 19.965 0.723   1.366  -0.564 N8   RNY 8  
RNY C9   C9   C 0 1 Y N N -4.076 0.102  20.750 1.819   0.620  -0.616 C9   RNY 9  
RNY N10  N10  N 0 1 N N N -4.135 1.372  20.141 1.738   -0.752 -0.748 N10  RNY 10 
RNY C11  C11  C 0 1 Y N N -4.403 1.623  18.789 0.493   -1.386 -0.701 C11  RNY 11 
RNY C12  C12  C 0 1 Y N N -3.423 2.217  17.979 -0.594  -0.741 -0.127 C12  RNY 12 
RNY C13  C13  C 0 1 Y N N -3.716 2.519  16.640 -1.827  -1.374 -0.083 C13  RNY 13 
RNY N14  N14  N 0 1 N N N -2.721 3.114  15.837 -2.925  -0.727 0.494  N14  RNY 14 
RNY C15  C15  C 0 1 N N N -1.361 2.865  15.910 -4.163  -0.931 0.001  C15  RNY 15 
RNY O16  O16  O 0 1 N N N -0.825 2.072  16.710 -4.314  -1.602 -1.002 O16  RNY 16 
RNY C17  C17  C 0 1 Y N N -0.498 3.580  14.897 -5.338  -0.339 0.680  C17  RNY 17 
RNY C18  C18  C 0 1 Y N N -0.771 4.825  14.288 -5.184  0.437  1.836  C18  RNY 18 
RNY C19  C19  C 0 1 Y N N 0.148  5.299  13.345 -6.303  0.972  2.440  C19  RNY 19 
RNY N20  N20  N 0 1 Y N N 1.283  4.604  12.977 -7.508  0.763  1.945  N20  RNY 20 
RNY C21  C21  C 0 1 Y N N 1.526  3.401  13.531 -7.701  0.038  0.856  C21  RNY 21 
RNY C22  C22  C 0 1 Y N N 0.635  2.870  14.487 -6.627  -0.533 0.182  C22  RNY 22 
RNY N23  N23  N 0 1 N N N 2.675  2.673  13.137 -8.993  -0.152 0.376  N23  RNY 23 
RNY C28  C28  C 0 1 N N N 2.932  1.426  13.858 -9.107  0.294  -1.020 C28  RNY 24 
RNY C27  C27  C 0 1 N N N 3.718  0.631  12.845 -10.525 0.013  -1.525 C27  RNY 25 
RNY O26  O26  O 0 1 N N N 5.031  1.217  12.809 -11.468 0.663  -0.670 O26  RNY 26 
RNY C25  C25  C 0 1 N N N 4.934  2.408  12.026 -11.385 0.252  0.697  C25  RNY 27 
RNY C24  C24  C 0 1 N N N 3.881  3.391  12.636 -9.976  0.536  1.225  C24  RNY 28 
RNY C29  C29  C 0 1 Y N N -4.969 2.193  16.130 -1.971  -2.651 -0.612 C29  RNY 29 
RNY C30  C30  C 0 1 Y N N -5.936 1.621  16.927 -0.887  -3.290 -1.182 C30  RNY 30 
RNY C31  C31  C 0 1 Y N N -5.692 1.311  18.253 0.342   -2.660 -1.233 C31  RNY 31 
RNY C32  C32  C 0 1 N N N -6.844 0.687  19.023 1.520   -3.359 -1.861 C32  RNY 32 
RNY C33  C33  C 0 1 Y N N -4.035 0.025  22.137 3.074   1.269  -0.531 C33  RNY 33 
RNY C34  C34  C 0 1 Y N N -4.046 1.132  23.020 4.280   0.558  -0.578 C34  RNY 34 
RNY C35  C35  C 0 1 Y N N -3.996 0.884  24.426 5.465   1.232  -0.498 C35  RNY 35 
RNY O36  O36  O 0 1 N N N -4.013 1.841  25.399 6.636   0.541  -0.549 O36  RNY 36 
RNY C37  C37  C 0 1 N N N -3.852 3.185  24.929 6.546   -0.878 -0.691 C37  RNY 37 
RNY C38  C38  C 0 1 N N N -3.809 4.181  26.122 7.954   -1.476 -0.729 C38  RNY 38 
RNY N39  N39  N 0 1 N N N -2.975 3.718  27.246 8.615   -1.256 0.564  N39  RNY 39 
RNY C43  C43  C 0 1 N N N -1.513 3.732  27.063 8.037   -2.135 1.613  C43  RNY 40 
RNY C42  C42  C 0 1 N N N -1.001 3.488  28.493 9.143   -2.166 2.698  C42  RNY 41 
RNY C41  C41  C 0 1 N N N -2.241 3.433  29.381 10.445  -2.181 1.864  C41  RNY 42 
RNY C40  C40  C 0 1 N N N -3.189 4.309  28.576 10.050  -1.604 0.492  C40  RNY 43 
RNY H11C H11C H 0 0 N N N -3.931 -1.659 28.058 7.655   5.086  -0.087 H11C RNY 44 
RNY H12C H12C H 0 0 N N N -4.957 -2.243 26.704 6.130   5.128  -1.004 H12C RNY 45 
RNY H13C H13C H 0 0 N N N -3.174 -2.442 26.630 6.099   4.959  0.768  H13C RNY 46 
RNY H4   H4   H 0 1 N N N -3.828 -2.499 24.391 4.344   4.423  -0.207 H4   RNY 47 
RNY H7   H7   H 0 1 N N N -3.948 -3.046 19.939 -0.136  3.241  -0.401 H7   RNY 48 
RNY H10  H10  H 0 1 N N N -3.971 2.165  20.727 2.545   -1.275 -0.875 H10  RNY 49 
RNY H12  H12  H 0 1 N N N -2.447 2.441  18.384 -0.479  0.252  0.283  H12  RNY 50 
RNY H14  H14  H 0 1 N N N -3.026 3.776  15.152 -2.796  -0.132 1.248  H14  RNY 51 
RNY H29  H29  H 0 1 N N N -5.187 2.392  15.091 -2.931  -3.144 -0.577 H29  RNY 52 
RNY H18  H18  H 0 1 N N N -1.656 5.390  14.541 -4.202  0.613  2.249  H18  RNY 53 
RNY H22  H22  H 0 1 N N N 0.832  1.896  14.911 -6.788  -1.121 -0.709 H22  RNY 54 
RNY H19  H19  H 0 1 N N N -0.040 6.256  12.882 -6.191  1.571  3.331  H19  RNY 55 
RNY H241 H241 H 0 0 N N N 3.572  4.107  11.860 -9.891  0.171  2.249  H241 RNY 56 
RNY H242 H242 H 0 0 N N N 4.345  3.934  13.473 -9.789  1.609  1.203  H242 RNY 57 
RNY H281 H281 H 0 0 N N N 3.522  1.606  14.769 -8.906  1.364  -1.078 H281 RNY 58 
RNY H282 H282 H 0 0 N N N 1.993  0.918  14.123 -8.387  -0.246 -1.635 H282 RNY 59 
RNY H251 H251 H 0 0 N N N 4.629  2.143  11.003 -12.114 0.806  1.289  H251 RNY 60 
RNY H252 H252 H 0 0 N N N 5.916  2.903  11.999 -11.593 -0.816 0.769  H252 RNY 61 
RNY H271 H271 H 0 0 N N N 3.243  0.698  11.855 -10.631 0.394  -2.541 H271 RNY 62 
RNY H272 H272 H 0 0 N N N 3.779  -0.424 13.152 -10.707 -1.062 -1.519 H272 RNY 63 
RNY H30  H30  H 0 1 N N N -6.908 1.409  16.507 -1.002  -4.283 -1.592 H30  RNY 64 
RNY H321 H321 H 0 0 N N N -7.452 1.481  19.482 2.047   -3.937 -1.101 H321 RNY 65 
RNY H322 H322 H 0 0 N N N -7.469 0.098  18.335 1.169   -4.028 -2.647 H322 RNY 66 
RNY H323 H323 H 0 0 N N N -6.446 0.030  19.810 2.196   -2.619 -2.288 H323 RNY 67 
RNY H34  H34  H 0 1 N N N -4.091 2.142  22.639 4.273   -0.517 -0.680 H34  RNY 68 
RNY H371 H371 H 0 0 N N N -2.912 3.259  24.362 5.997   -1.294 0.154  H371 RNY 69 
RNY H372 H372 H 0 0 N N N -4.697 3.442  24.274 6.024   -1.118 -1.617 H372 RNY 70 
RNY H381 H381 H 0 0 N N N -3.406 5.139  25.761 7.889   -2.546 -0.926 H381 RNY 71 
RNY H382 H382 H 0 0 N N N -4.835 4.330  26.488 8.532   -0.996 -1.518 H382 RNY 72 
RNY H401 H401 H 0 0 N N N -2.898 5.369  28.608 10.213  -2.351 -0.285 H401 RNY 73 
RNY H402 H402 H 0 0 N N N -4.232 4.205  28.911 10.639  -0.711 0.282  H402 RNY 74 
RNY H431 H431 H 0 0 N N N -1.189 2.931  26.382 7.119   -1.706 2.013  H431 RNY 75 
RNY H432 H432 H 0 0 N N N -1.169 4.703  26.677 7.853   -3.135 1.219  H432 RNY 76 
RNY H411 H411 H 0 0 N N N -2.046 3.853  30.379 11.203  -1.555 2.335  H411 RNY 77 
RNY H412 H412 H 0 0 N N N -2.623 2.407  29.484 10.813  -3.202 1.756  H412 RNY 78 
RNY H421 H421 H 0 0 N N N -0.342 4.310  28.808 9.096   -1.275 3.323  H421 RNY 79 
RNY H422 H422 H 0 0 N N N -0.451 2.537  28.545 9.061   -3.067 3.307  H422 RNY 80 
# 
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 
RNY C1  O2   SING N N 1  
RNY O2  C3   SING N N 2  
RNY C3  C4   DOUB Y N 3  
RNY C3  C35  SING Y N 4  
RNY C4  C5   SING Y N 5  
RNY C5  N6   DOUB Y N 6  
RNY C5  C33  SING Y N 7  
RNY N6  C7   SING Y N 8  
RNY C7  N8   DOUB Y N 9  
RNY N8  C9   SING Y N 10 
RNY C9  N10  SING N N 11 
RNY C9  C33  DOUB Y N 12 
RNY N10 C11  SING N N 13 
RNY C11 C12  SING Y N 14 
RNY C11 C31  DOUB Y N 15 
RNY C12 C13  DOUB Y N 16 
RNY C13 N14  SING N N 17 
RNY C13 C29  SING Y N 18 
RNY N14 C15  SING N N 19 
RNY C15 O16  DOUB N N 20 
RNY C15 C17  SING N N 21 
RNY C17 C18  DOUB Y N 22 
RNY C17 C22  SING Y N 23 
RNY C18 C19  SING Y N 24 
RNY C19 N20  DOUB Y N 25 
RNY N20 C21  SING Y N 26 
RNY C21 C22  DOUB Y N 27 
RNY C21 N23  SING N N 28 
RNY N23 C24  SING N N 29 
RNY N23 C28  SING N N 30 
RNY C24 C25  SING N N 31 
RNY C25 O26  SING N N 32 
RNY O26 C27  SING N N 33 
RNY C27 C28  SING N N 34 
RNY C29 C30  DOUB Y N 35 
RNY C30 C31  SING Y N 36 
RNY C31 C32  SING N N 37 
RNY C33 C34  SING Y N 38 
RNY C34 C35  DOUB Y N 39 
RNY C35 O36  SING N N 40 
RNY O36 C37  SING N N 41 
RNY C37 C38  SING N N 42 
RNY C38 N39  SING N N 43 
RNY N39 C40  SING N N 44 
RNY N39 C43  SING N N 45 
RNY C40 C41  SING N N 46 
RNY C41 C42  SING N N 47 
RNY C42 C43  SING N N 48 
RNY C1  H11C SING N N 49 
RNY C1  H12C SING N N 50 
RNY C1  H13C SING N N 51 
RNY C4  H4   SING N N 52 
RNY C7  H7   SING N N 53 
RNY N10 H10  SING N N 54 
RNY C12 H12  SING N N 55 
RNY N14 H14  SING N N 56 
RNY C29 H29  SING N N 57 
RNY C18 H18  SING N N 58 
RNY C22 H22  SING N N 59 
RNY C19 H19  SING N N 60 
RNY C24 H241 SING N N 61 
RNY C24 H242 SING N N 62 
RNY C28 H281 SING N N 63 
RNY C28 H282 SING N N 64 
RNY C25 H251 SING N N 65 
RNY C25 H252 SING N N 66 
RNY C27 H271 SING N N 67 
RNY C27 H272 SING N N 68 
RNY C30 H30  SING N N 69 
RNY C32 H321 SING N N 70 
RNY C32 H322 SING N N 71 
RNY C32 H323 SING N N 72 
RNY C34 H34  SING N N 73 
RNY C37 H371 SING N N 74 
RNY C37 H372 SING N N 75 
RNY C38 H381 SING N N 76 
RNY C38 H382 SING N N 77 
RNY C40 H401 SING N N 78 
RNY C40 H402 SING N N 79 
RNY C43 H431 SING N N 80 
RNY C43 H432 SING N N 81 
RNY C41 H411 SING N N 82 
RNY C41 H412 SING N N 83 
RNY C42 H421 SING N N 84 
RNY C42 H422 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 
RNY SMILES           ACDLabs              12.01 "O=C(Nc4ccc(c(Nc3ncnc2c3cc(OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOCC6" 
RNY InChI            InChI                1.03  
"InChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)" 
RNY InChIKey         InChI                1.03  LGTPGGBSDIEHKM-UHFFFAOYSA-N 
RNY SMILES_CANONICAL CACTVS               3.385 "COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6" 
RNY SMILES           CACTVS               3.385 "COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6" 
RNY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC4)NC(=O)c5ccnc(c5)N6CCOCC6" 
RNY SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC4)NC(=O)c5ccnc(c5)N6CCOCC6" 
# 
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 
RNY "SYSTEMATIC NAME" ACDLabs              12.01 "N-[3-({7-methoxy-6-[2-(pyrrolidin-1-yl)ethoxy]quinazolin-4-yl}amino)-4-methylphenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide" 
RNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methyl-phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RNY "Create component"   2011-11-29 EBI  
RNY "Modify descriptor"  2014-09-05 RCSB 
RNY "Obsolete component" 2014-09-14 RCSB 
# 
