data_741
# 
_chem_comp.id                                    741 
_chem_comp.name                                  4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 Cl N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-06 
_chem_comp.pdbx_modified_date                    2008-12-26 
_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                        553.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     741 
_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        3F5P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
741 C1   C1   C  0 1 Y N N -40.867 113.353 103.372 -1.483  -0.482 -1.683 C1   741 1  
741 C2   C2   C  0 1 Y N N -41.207 114.150 104.480 -2.616  -0.683 -0.883 C2   741 2  
741 C3   C3   C  0 1 Y N N -40.299 114.287 105.552 -2.619  -1.643 0.103  C3   741 3  
741 C4   C4   C  0 1 Y N N -39.051 113.633 105.482 -1.477  -2.431 0.312  C4   741 4  
741 C5   C5   C  0 1 Y N N -38.692 112.830 104.328 -0.337  -2.221 -0.501 C5   741 5  
741 C6   C6   C  0 1 Y N N -39.615 112.713 103.276 -0.360  -1.236 -1.499 C6   741 6  
741 N7   N7   N  0 1 Y N N -38.161 113.760 106.530 -1.461  -3.371 1.269  N7   741 7  
741 C8   C8   C  0 1 Y N N -36.983 113.156 106.492 -0.411  -4.120 1.487  C8   741 8  
741 C9   C9   C  0 1 Y N N -36.582 112.372 105.407 0.763   -3.982 0.730  C9   741 9  
741 C10  C10  C  0 1 Y N N -37.413 112.190 104.276 0.813   -3.017 -0.288 C10  741 10 
741 O11  O11  O  0 1 N N N -41.756 113.241 102.311 -1.504  0.468  -2.655 O11  741 11 
741 O12  O12  O  0 1 N N N -42.497 114.701 104.442 -3.724  0.078  -1.084 O12  741 12 
741 C13  C13  C  0 1 N N N -42.995 115.728 105.320 -4.847  -0.175 -0.237 C13  741 13 
741 C14  C14  C  0 1 N N N -43.842 116.665 104.418 -5.989  0.772  -0.609 C14  741 14 
741 C15  C15  C  0 1 N N N -44.337 118.059 104.855 -7.192  0.501  0.298  C15  741 15 
741 C16  C16  C  0 1 N N N -41.237 112.491 101.218 -0.318  0.624  -3.436 C16  741 16 
741 N17  N17  N  0 1 N N N -37.071 111.416 103.161 1.948   -2.849 -1.056 N17  741 17 
741 C18  C18  C  0 1 Y N N -36.288 110.264 103.210 2.914   -1.908 -0.681 C18  741 18 
741 C19  C19  C  0 1 Y N N -35.367 109.998 102.173 4.079   -1.775 -1.424 C19  741 19 
741 C20  C20  C  0 1 Y N N -34.542 108.852 102.169 5.032   -0.847 -1.055 C20  741 20 
741 C21  C21  C  0 1 Y N N -34.628 107.935 103.226 4.826   -0.045 0.060  C21  741 21 
741 C22  C22  C  0 1 Y N N -35.536 108.190 104.265 3.659   -0.178 0.805  C22  741 22 
741 C23  C23  C  0 1 Y N N -36.362 109.331 104.272 2.704   -1.103 0.432  C23  741 23 
741 CL24 CL24 CL 0 0 N N N -35.606 107.020 105.553 3.400   0.824  2.199  CL24 741 24 
741 S25  S25  S  0 1 N N N -33.601 106.455 103.270 6.042   1.139  0.532  S25  741 25 
741 C26  C26  C  0 1 Y N N -32.362 106.650 102.003 5.251   2.620  -0.002 C26  741 26 
741 N27  N27  N  0 1 Y N N -32.617 106.390 100.712 4.122   2.690  -0.668 N27  741 27 
741 C28  C28  C  0 1 Y N N -31.425 106.722 100.138 3.824   3.979  -0.903 C28  741 28 
741 C29  C29  C  0 1 Y N N -30.517 107.167 101.130 4.794   4.741  -0.369 C29  741 29 
741 N30  N30  N  0 1 Y N N -31.150 107.129 102.331 5.703   3.886  0.212  N30  741 30 
741 C31  C31  C  0 1 N N N -30.646 107.468 103.660 6.927   4.266  0.922  C31  741 31 
741 C32  C32  C  0 1 N N N -35.254 111.873 105.530 1.897   -4.816 0.993  C32  741 32 
741 N33  N33  N  0 1 N N N -34.136 111.580 105.604 2.796   -5.478 1.201  N33  741 33 
741 N34  N34  N  0 1 N N N -45.040 118.664 103.697 -8.289  1.411  -0.060 N34  741 34 
741 C35  C35  C  0 1 N N N -45.958 119.802 103.951 -9.369  1.348  0.934  C35  741 35 
741 C36  C36  C  0 1 N N N -45.522 117.692 102.700 -8.795  1.120  -1.408 C36  741 36 
741 C37  C37  C  0 1 N N N -47.079 119.921 102.883 -8.956  2.122  2.187  C37  741 37 
741 O38  O38  O  0 1 N N N -48.423 119.904 103.427 -8.821  3.509  1.867  O38  741 38 
741 H3   H3   H  0 1 N N N -40.556 114.884 106.414 -3.498  -1.790 0.714  H3   741 39 
741 H6   H6   H  0 1 N N N -39.367 112.135 102.398 0.509   -1.074 -2.120 H6   741 40 
741 H8   H8   H  0 1 N N N -36.309 113.273 107.328 -0.448  -4.863 2.270  H8   741 41 
741 H13  H13  H  0 1 N N N -43.611 115.294 106.121 -5.173  -1.207 -0.365 H13  741 42 
741 H13A H13A H  0 0 N N N -42.178 116.271 105.817 -4.562  -0.010 0.802  H13A 741 43 
741 H14  H14  H  0 1 N N N -43.215 116.851 103.534 -5.662  1.804  -0.481 H14  741 44 
741 H14A H14A H  0 0 N N N -44.787 116.107 104.346 -6.274  0.607  -1.648 H14A 741 45 
741 H15  H15  H  0 1 N N N -45.024 117.967 105.709 -7.518  -0.530 0.170  H15  741 46 
741 H15A H15A H  0 0 N N N -43.492 118.690 105.167 -6.907  0.666  1.337  H15A 741 47 
741 H16  H16  H  0 1 N N N -41.103 113.153 100.349 -0.469  1.413  -4.173 H16  741 48 
741 H16A H16A H  0 0 N N N -40.267 112.056 101.500 0.514   0.891  -2.784 H16A 741 49 
741 H16B H16B H  0 0 N N N -41.940 111.685 100.960 -0.093  -0.312 -3.947 H16B 741 50 
741 HN17 HN17 H  0 0 N N N -37.412 111.710 102.268 2.076   -3.383 -1.855 HN17 741 51 
741 H19  H19  H  0 1 N N N -35.291 110.697 101.353 4.240   -2.398 -2.291 H19  741 52 
741 H20  H20  H  0 1 N N N -33.850 108.683 101.357 5.939   -0.745 -1.633 H20  741 53 
741 H23  H23  H  0 1 N N N -37.051 109.494 105.087 1.795   -1.203 1.008  H23  741 54 
741 H28  H28  H  0 1 N N N -31.206 106.655 99.083  2.955   4.341  -1.431 H28  741 55 
741 H29  H29  H  0 1 N N N -29.498 107.482 100.961 4.847   5.820  -0.388 H29  741 56 
741 H31  H31  H  0 1 N N N -29.550 107.553 103.626 7.754   4.322  0.215  H31  741 57 
741 H31A H31A H  0 0 N N N -31.078 108.427 103.982 6.786   5.238  1.394  H31A 741 58 
741 H31B H31B H  0 0 N N N -30.930 106.679 104.372 7.151   3.520  1.685  H31B 741 59 
741 H35  H35  H  0 1 N N N -46.430 119.654 104.934 -10.274 1.789  0.515  H35  741 60 
741 H35A H35A H  0 0 N N N -45.362 120.726 103.912 -9.561  0.307  1.197  H35A 741 61 
741 H36  H36  H  0 1 N N N -45.642 118.192 101.728 -9.167  0.096  -1.443 H36  741 62 
741 H36A H36A H  0 0 N N N -44.793 116.874 102.604 -9.606  1.809  -1.647 H36A 741 63 
741 H36B H36B H  0 0 N N N -46.491 117.284 103.024 -7.990  1.240  -2.132 H36B 741 64 
741 H37  H37  H  0 1 N N N -46.941 120.874 102.352 -9.717  2.000  2.957  H37  741 65 
741 H37A H37A H  0 0 N N N -46.989 119.042 102.228 -8.003  1.740  2.553  H37A 741 66 
741 HO38 HO38 H  0 0 N N N -48.381 119.900 104.376 -8.560  4.062  2.616  HO38 741 67 
# 
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 
741 C1  C2   DOUB Y N 1  
741 C1  C6   SING Y N 2  
741 C1  O11  SING N N 3  
741 C2  C3   SING Y N 4  
741 C2  O12  SING N N 5  
741 C3  C4   DOUB Y N 6  
741 C4  C5   SING N N 7  
741 C4  N7   SING Y N 8  
741 C5  C6   DOUB Y N 9  
741 C5  C10  SING Y N 10 
741 N7  C8   DOUB Y N 11 
741 C8  C9   SING N N 12 
741 C9  C10  DOUB Y N 13 
741 C9  C32  SING Y N 14 
741 C10 N17  SING N N 15 
741 O11 C16  SING Y N 16 
741 O12 C13  SING N N 17 
741 C13 C14  SING N N 18 
741 C14 C15  SING N N 19 
741 C15 N34  SING N N 20 
741 N17 C18  SING N N 21 
741 C18 C19  DOUB N N 22 
741 C18 C23  SING N N 23 
741 C19 C20  SING N N 24 
741 C20 C21  DOUB N N 25 
741 C21 C22  SING N N 26 
741 C21 S25  SING N N 27 
741 C22 C23  DOUB N N 28 
741 C22 CL24 SING N N 29 
741 S25 C26  SING N N 30 
741 C26 N27  DOUB N N 31 
741 C26 N30  SING N N 32 
741 N27 C28  SING N N 33 
741 C28 C29  DOUB N N 34 
741 C29 N30  SING Y N 35 
741 N30 C31  SING Y N 36 
741 C32 N33  TRIP Y N 37 
741 N34 C35  SING N N 38 
741 N34 C36  SING Y N 39 
741 C35 C37  SING N N 40 
741 C37 O38  SING Y N 41 
741 C3  H3   SING N N 42 
741 C6  H6   SING Y N 43 
741 C8  H8   SING N N 44 
741 C13 H13  SING N N 45 
741 C13 H13A SING N N 46 
741 C14 H14  SING Y N 47 
741 C14 H14A SING Y N 48 
741 C15 H15  SING Y N 49 
741 C15 H15A SING Y N 50 
741 C16 H16  SING N N 51 
741 C16 H16A SING Y N 52 
741 C16 H16B SING N N 53 
741 N17 HN17 SING N N 54 
741 C19 H19  SING N N 55 
741 C20 H20  SING N N 56 
741 C23 H23  SING N N 57 
741 C28 H28  SING N N 58 
741 C29 H29  SING N N 59 
741 C31 H31  SING N N 60 
741 C31 H31A SING N N 61 
741 C31 H31B SING N N 62 
741 C35 H35  SING N N 63 
741 C35 H35A SING N N 64 
741 C36 H36  SING N N 65 
741 C36 H36A SING N N 66 
741 C36 H36B SING N N 67 
741 C37 H37  SING N N 68 
741 C37 H37A SING N N 69 
741 O38 HO38 SING N N 70 
# 
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 
741 SMILES           ACDLabs              10.04 N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4                                                                                                                                       
741 InChI            InChI                1.02b InChI=1/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)/f/h32H 
741 InChIKey         InChI                1.02b QEMHSTOIAUCOQF-OKPOJWAQCS                                                                                                                                                                          
741 SMILES_CANONICAL CACTVS               3.341 COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N                                                                                                                                         
741 SMILES           CACTVS               3.341 COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N                                                                                                                                         
741 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCC[N@@](C)CCO)OC                                                                                                                                       
741 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCCN(C)CCO)OC                                                                                                                                           
# 
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 
741 "SYSTEMATIC NAME" ACDLabs              10.04 4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxyquinoline-3-carbonitrile 
741 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile       
# 
