data_737
# 
_chem_comp.id                                    737 
_chem_comp.name                                  N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H33 N9 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-27 
_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                        623.728 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     737 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
737 CX   CX   C 0 1 N N N 25.414 11.422 51.444 -1.627 -3.334 0.182  CX   737 1  
737 CY   CY   C 0 1 N N S 23.961 11.927 51.554 -1.070 -2.418 1.275  CY   737 2  
737 CZ   CZ   C 0 1 Y N N 26.275 11.645 52.709 -1.179 -4.737 0.135  CZ   737 3  
737 OX   OX   O 0 1 N N N 25.436 10.028 51.219 -2.421 -2.876 -0.644 OX   737 4  
737 N05  N05  N 0 1 N N N 24.022 13.361 51.674 -0.918 -1.110 0.684  N05  737 5  
737 C06  C06  C 0 1 N N N 23.177 11.632 50.275 -2.013 -2.389 2.481  C06  737 6  
737 C07  C07  C 0 1 N N N 21.744 12.150 50.360 -1.517 -1.445 3.583  C07  737 7  
737 C08  C08  C 0 1 N N N 20.971 11.871 49.089 -2.480 -1.368 4.765  C08  737 8  
737 N09  N09  N 0 1 N N N 19.566 11.796 49.442 -1.961 -0.505 5.800  N09  737 9  
737 C10  C10  C 0 1 N N N 18.514 11.535 48.531 -2.537 -0.239 7.025  C10  737 10 
737 N11  N11  N 0 1 N N N 17.256 11.177 49.053 -3.732 -0.854 7.300  N11  737 11 
737 N12  N12  N 0 1 N N N 18.661 11.602 47.261 -1.964 0.566  7.881  N12  737 12 
737 C13  C13  C 0 1 N N N 23.969 14.114 52.729 0.084  -0.220 1.047  C13  737 13 
737 O14  O14  O 0 1 N N N 23.851 13.695 53.877 0.944  -0.432 1.898  O14  737 14 
737 C15  C15  C 0 1 N N N 24.072 15.594 52.408 -0.006 1.062  0.259  C15  737 15 
737 N16  N16  N 0 1 N N N 23.100 16.269 53.259 1.332  1.635  0.099  N16  737 16 
737 C17  C17  C 0 1 N N N 23.449 16.951 54.410 2.151  1.312  -0.995 C17  737 17 
737 N18  N18  N 0 1 N N N 22.547 17.580 55.209 3.362  1.754  -1.153 N18  737 18 
737 C19  C19  C 0 1 N N N 21.227 17.543 54.856 3.841  2.594  -0.188 C19  737 19 
737 C20  C20  C 0 1 N N N 20.758 16.875 53.700 3.167  3.008  0.889  C20  737 20 
737 C21  C21  C 0 1 N N N 21.765 16.243 52.920 1.777  2.521  1.090  C21  737 21 
737 N22  N22  N 0 1 N N N 19.378 16.824 53.315 3.699  3.856  1.813  N22  737 22 
737 C23  C23  C 0 1 Y N N 24.885 17.021 54.848 1.615  0.419  -2.040 C23  737 23 
737 C24  C24  C 0 1 Y N N 25.679 18.139 54.476 0.938  0.960  -3.127 C24  737 24 
737 C25  C25  C 0 1 Y N N 27.045 18.213 54.874 0.430  0.115  -4.114 C25  737 25 
737 C26  C26  C 0 1 Y N N 27.639 17.173 55.651 0.603  -1.265 -4.008 C26  737 26 
737 C27  C27  C 0 1 Y N N 26.868 16.039 56.043 1.283  -1.800 -2.914 C27  737 27 
737 C28  C28  C 0 1 Y N N 25.489 15.969 55.636 1.791  -0.956 -1.927 C28  737 28 
737 C29  C29  C 0 1 N N N 27.497 14.932 56.875 1.465  -3.276 -2.800 C29  737 29 
737 O30  O30  O 0 1 N N N 21.385 15.644 51.900 1.122  2.899  2.059  O30  737 30 
737 N31  N31  N 0 1 Y N N 26.681 12.813 53.020 -0.335 -5.197 0.993  N31  737 31 
737 C32  C32  C 0 1 Y N N 27.432 12.756 54.180 -0.126 -6.526 0.681  C32  737 32 
737 C33  C33  C 0 1 Y N N 27.548 11.483 54.693 -0.827 -7.008 -0.404 C33  737 33 
737 S34  S34  S 0 1 Y N N 26.729 10.348 53.746 -1.792 -5.755 -1.068 S34  737 34 
737 C35  C35  C 0 1 N N N ?      ?      ?      5.039  4.353  1.666  C35  737 35 
737 C36  C36  C 0 1 Y N N ?      ?      ?      5.443  5.231  2.815  C36  737 36 
737 C37  C37  C 0 1 Y N N ?      ?      ?      5.186  6.599  2.713  C37  737 37 
737 C38  C38  C 0 1 Y N N ?      ?      ?      5.543  7.449  3.752  C38  737 38 
737 C39  C39  C 0 1 Y N N ?      ?      ?      6.155  6.927  4.888  C39  737 39 
737 C40  C40  C 0 1 Y N N ?      ?      ?      6.412  5.549  4.987  C40  737 40 
737 C41  C41  C 0 1 Y N N ?      ?      ?      7.027  4.996  6.119  C41  737 41 
737 C42  C42  C 0 1 Y N N ?      ?      ?      7.268  3.632  6.186  C42  737 42 
737 C43  C43  C 0 1 Y N N ?      ?      ?      6.880  2.862  5.108  C43  737 43 
737 N44  N44  N 0 1 Y N N ?      ?      ?      6.285  3.355  3.999  N44  737 44 
737 C45  C45  C 0 1 Y N N ?      ?      ?      6.053  4.680  3.936  C45  737 45 
737 HY   HY   H 0 1 N N N 23.472 11.435 52.408 -0.059 -2.728 1.556  HY   737 46 
737 H05  H05  H 0 1 N N N 24.121 13.853 50.809 -1.578 -0.827 -0.036 H05  737 47 
737 H061 1H06 H 0 0 N N N 23.681 12.124 49.430 -2.127 -3.401 2.892  H061 737 48 
737 H062 2H06 H 0 0 N N N 23.141 10.541 50.137 -3.012 -2.074 2.155  H062 737 49 
737 H071 1H07 H 0 0 N N N 21.237 11.650 51.199 -1.359 -0.443 3.166  H071 737 50 
737 H072 2H07 H 0 0 N N N 21.780 13.239 50.508 -0.547 -1.796 3.953  H072 737 51 
737 H081 1H08 H 0 0 N N N 21.136 12.678 48.360 -3.460 -1.002 4.440  H081 737 52 
737 H082 2H08 H 0 0 N N N 21.306 10.928 48.631 -2.625 -2.368 5.185  H082 737 53 
737 H09  H09  H 0 1 N N N 19.322 11.939 50.401 -1.075 -0.051 5.592  H09  737 54 
737 H111 1H11 H 0 0 N N N 16.631 11.028 48.287 -4.182 -1.481 6.643  H111 737 55 
737 H112 2H11 H 0 0 N N N 17.027 11.087 50.022 -4.208 -0.701 8.182  H112 737 56 
737 H12  H12  H 0 1 N N N 19.607 11.863 47.070 -1.089 0.910  7.472  H12  737 57 
737 H151 1H15 H 0 0 N N N 25.087 15.963 52.615 -0.431 0.859  -0.728 H151 737 58 
737 H152 2H15 H 0 0 N N N 23.868 15.785 51.344 -0.642 1.779  0.787  H152 737 59 
737 H19  H19  H 0 1 N N N 20.510 18.046 55.488 4.859  2.936  -0.355 H19  737 60 
737 H22  H22  H 0 1 N N N 18.960 16.177 53.953 3.119  4.106  2.579  H22  737 61 
737 H24  H24  H 0 1 N N N 25.246 18.936 53.889 0.797  2.034  -3.220 H24  737 62 
737 H25  H25  H 0 1 N N N 27.639 19.067 54.584 -0.100 0.532  -4.966 H25  737 63 
737 H26  H26  H 0 1 N N N 28.676 17.245 55.943 0.202  -1.916 -4.781 H26  737 64 
737 H28  H28  H 0 1 N N N 24.894 15.115 55.924 2.320  -1.375 -1.075 H28  737 65 
737 H291 1H29 H 0 0 N N N 27.649 14.042 56.247 1.059  -3.639 -1.848 H291 737 66 
737 H292 2H29 H 0 0 N N N 28.466 15.274 57.267 0.959  -3.805 -3.618 H292 737 67 
737 H293 3H29 H 0 0 N N N 26.831 14.680 57.713 2.527  -3.552 -2.853 H293 737 68 
737 H32  H32  H 0 1 N N N 27.883 13.624 54.638 0.557  -7.108 1.285  H32  737 69 
737 H33  H33  H 0 1 N N N 28.096 11.240 55.591 -0.820 -8.004 -0.824 H33  737 70 
737 H351 1H35 H 0 0 N N N ?      ?      ?      5.092  4.906  0.721  H351 737 71 
737 H352 2H35 H 0 0 N N N ?      ?      ?      5.708  3.491  1.576  H352 737 72 
737 H37  H37  H 0 1 N N N ?      ?      ?      4.708  7.008  1.827  H37  737 73 
737 H38  H38  H 0 1 N N N ?      ?      ?      5.346  8.514  3.679  H38  737 74 
737 H39  H39  H 0 1 N N N ?      ?      ?      6.431  7.601  5.695  H39  737 75 
737 H41  H41  H 0 1 N N N ?      ?      ?      7.323  5.627  6.954  H41  737 76 
737 H42  H42  H 0 1 N N N ?      ?      ?      7.742  3.188  7.054  H42  737 77 
737 H43  H43  H 0 1 N N N ?      ?      ?      7.042  1.789  5.106  H43  737 78 
# 
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 
737 CX  CY   SING N N 1  
737 CX  CZ   SING N N 2  
737 CX  OX   DOUB N N 3  
737 CY  N05  SING N N 4  
737 CY  C06  SING N N 5  
737 CY  HY   SING N N 6  
737 CZ  N31  DOUB Y N 7  
737 CZ  S34  SING Y N 8  
737 N05 C13  SING N N 9  
737 N05 H05  SING N N 10 
737 C06 C07  SING N N 11 
737 C06 H061 SING N N 12 
737 C06 H062 SING N N 13 
737 C07 C08  SING N N 14 
737 C07 H071 SING N N 15 
737 C07 H072 SING N N 16 
737 C08 N09  SING N N 17 
737 C08 H081 SING N N 18 
737 C08 H082 SING N N 19 
737 N09 C10  SING N N 20 
737 N09 H09  SING N N 21 
737 C10 N11  SING N N 22 
737 C10 N12  DOUB N N 23 
737 N11 H111 SING N N 24 
737 N11 H112 SING N N 25 
737 N12 H12  SING N N 26 
737 C13 O14  DOUB N N 27 
737 C13 C15  SING N N 28 
737 C15 N16  SING N N 29 
737 C15 H151 SING N N 30 
737 C15 H152 SING N N 31 
737 N16 C17  SING N N 32 
737 N16 C21  SING N N 33 
737 C17 N18  DOUB N N 34 
737 C17 C23  SING N N 35 
737 N18 C19  SING N N 36 
737 C19 C20  DOUB N N 37 
737 C19 H19  SING N N 38 
737 C20 C21  SING N N 39 
737 C20 N22  SING N N 40 
737 C21 O30  DOUB N N 41 
737 N22 C35  SING N N 42 
737 N22 H22  SING N N 43 
737 C23 C24  DOUB Y N 44 
737 C23 C28  SING Y N 45 
737 C24 C25  SING Y N 46 
737 C24 H24  SING N N 47 
737 C25 C26  DOUB Y N 48 
737 C25 H25  SING N N 49 
737 C26 C27  SING Y N 50 
737 C26 H26  SING N N 51 
737 C27 C28  DOUB Y N 52 
737 C27 C29  SING N N 53 
737 C28 H28  SING N N 54 
737 C29 H291 SING N N 55 
737 C29 H292 SING N N 56 
737 C29 H293 SING N N 57 
737 N31 C32  SING Y N 58 
737 C32 C33  DOUB Y N 59 
737 C32 H32  SING N N 60 
737 C33 S34  SING Y N 61 
737 C33 H33  SING N N 62 
737 C35 C36  SING N N 63 
737 C35 H351 SING N N 64 
737 C35 H352 SING N N 65 
737 C36 C37  DOUB Y N 66 
737 C36 C45  SING Y N 67 
737 C37 C38  SING Y N 68 
737 C37 H37  SING N N 69 
737 C38 C39  DOUB Y N 70 
737 C38 H38  SING N N 71 
737 C39 C40  SING Y N 72 
737 C39 H39  SING N N 73 
737 C40 C41  DOUB Y N 74 
737 C40 C45  SING Y N 75 
737 C41 C42  SING Y N 76 
737 C41 H41  SING N N 77 
737 C42 C43  DOUB Y N 78 
737 C42 H42  SING N N 79 
737 C43 N44  SING Y N 80 
737 C43 H43  SING N N 81 
737 N44 C45  DOUB Y N 82 
# 
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 
737 SMILES           ACDLabs              10.04 O=C(c1nccs1)C(NC(=O)CN4C(=NC=C(NCc3c2ncccc2ccc3)C4=O)c5cccc(c5)C)CCCNC(=[N@H])N 
737 InChI            InChI                1.02b 
;InChI=1/C32H33N9O3S/c1-20-6-2-8-22(16-20)29-39-18-25(38-17-23-9-3-7-21-10-4-12-35-27(21)23)31(44)41(29)19-26(42)40-24(11-5-13-37-32(33)34)28(43)30-36-14-15-45-30/h2-4,6-10,12,14-16,18,24,38H,5,11,13,17,19H2,1H3,(H,40,42)(H4,33,34,37)/t24-/m0/s1/f/h33,37,40H,34H2/b33-32-
;
737 InChIKey         InChI                1.02b BWWLNFRQHXSLCW-MHTVWFOMDE 
737 SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)C2=NC=C(NCc3cccc4cccnc34)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c5sccn5 
737 SMILES           CACTVS               3.341 Cc1cccc(c1)C2=NC=C(NCc3cccc4cccnc34)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c5sccn5 
737 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NCc3cccc4c3nccc4)c5cccc(c5)C 
737 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NCc3cccc4c3nccc4)c5cccc(c5)C 
# 
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 
737 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide 
737 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-(3-methylphenyl)-6-oxo-5-(quinolin-8-ylmethylamino)pyrimidin-1-yl]ethanamide  
# 
