data_632
# 
_chem_comp.id                                    632 
_chem_comp.name                                  2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N8 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-03 
_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                        528.650 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     632 
_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        1ZTJ 
_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 
632 CX   CX   C 0 1 N N N 9.545  71.743 85.459 -2.202 2.322  0.593  CX   632 1  
632 CY   CY   C 0 1 N N S 9.511  72.189 83.973 -2.664 0.932  0.240  CY   632 2  
632 CZ   CZ   C 0 1 Y N N 8.187  71.876 86.149 -2.606 3.460  -0.235 CZ   632 3  
632 OX   OX   O 0 1 N N N 9.943  70.372 85.531 -1.496 2.499  1.564  OX   632 4  
632 N5   N5   N 0 1 N N N 9.533  73.647 83.903 -1.862 -0.050 0.975  N5   632 5  
632 C6   C6   C 0 1 N N N 10.750 71.754 83.192 -4.137 0.772  0.619  C6   632 6  
632 C7   C7   C 0 1 N N N 10.692 72.224 81.744 -4.639 -0.595 0.148  C7   632 7  
632 C8   C8   C 0 1 N N N 11.924 71.826 80.977 -6.113 -0.754 0.526  C8   632 8  
632 N9   N9   N 0 1 N N N 11.719 72.029 79.561 -6.594 -2.063 0.075  N9   632 9  
632 C10  C10  C 0 1 N N N 12.636 71.611 78.581 -7.898 -2.433 0.305  C10  632 10 
632 N11  N11  N 0 1 N N N 13.866 71.351 78.847 -8.751 -1.575 0.958  N11  632 11 
632 N12  N12  N 0 1 N N N 12.180 71.478 77.260 -8.326 -3.597 -0.096 N12  632 12 
632 C13  C13  C 0 1 N N N 8.478  74.399 83.638 -0.676 -0.457 0.480  C13  632 13 
632 O14  O14  O 0 1 N N N 7.348  73.924 83.427 -0.273 -0.011 -0.573 O14  632 14 
632 C15  C15  C 0 1 N N N 8.720  75.910 83.581 0.149  -1.467 1.236  C15  632 15 
632 C16  C16  C 0 1 Y N N 8.393  79.775 75.342 9.181  1.808  0.574  C16  632 16 
632 C17  C17  C 0 1 Y N N 8.894  79.543 76.640 8.332  2.143  -0.464 C17  632 17 
632 C18  C18  C 0 1 Y N N 8.200  78.688 77.539 7.320  1.278  -0.836 C18  632 18 
632 C19  C19  C 0 1 Y N N 6.991  78.057 77.137 7.151  0.082  -0.164 C19  632 19 
632 C20  C20  C 0 1 Y N N 6.500  78.299 75.849 8.000  -0.254 0.874  C20  632 20 
632 C21  C21  C 0 1 Y N N 7.195  79.156 74.950 9.015  0.609  1.243  C21  632 21 
632 C22  C22  C 0 1 N N N 6.227  77.143 78.035 6.044  -0.858 -0.567 C22  632 22 
632 N23  N23  N 0 1 N N N 7.049  76.432 78.977 4.835  -0.546 0.199  N23  632 23 
632 C24  C24  C 0 1 N N N 6.918  76.720 80.368 3.661  -1.294 -0.004 C24  632 24 
632 C25  C25  C 0 1 N N N 5.876  77.510 80.922 3.636  -2.315 -0.913 C25  632 25 
632 N26  N26  N 0 1 N N N 5.755  77.773 82.237 2.518  -3.018 -1.097 N26  632 26 
632 C27  C27  C 0 1 N N N 6.686  77.250 83.071 1.421  -2.751 -0.419 C27  632 27 
632 N28  N28  N 0 1 N N N 7.741  76.468 82.646 1.383  -1.742 0.496  N28  632 28 
632 C29  C29  C 0 1 N N N 7.847  76.217 81.290 2.489  -1.003 0.726  C29  632 29 
632 O30  O30  O 0 1 N N N 8.766  75.520 80.815 2.474  -0.098 1.545  O30  632 30 
632 S31  S31  S 0 1 N N N 6.445  77.650 84.755 -0.027 -3.714 -0.704 S31  632 31 
632 C32  C32  C 0 1 N N N 5.952  76.173 85.687 0.594  -4.847 -1.971 C32  632 32 
632 N33  N33  N 0 1 Y N N 7.960  72.845 86.952 -3.361 3.479  -1.330 N33  632 33 
632 C34  C34  C 0 1 Y N N 6.633  72.740 87.464 -3.612 4.610  -1.928 C34  632 34 
632 C35  C35  C 0 1 Y N N 5.959  71.635 86.962 -3.087 5.771  -1.434 C35  632 35 
632 S36  S36  S 0 1 Y N N 6.929  70.750 85.891 -2.210 5.192  -0.051 S36  632 36 
632 HY   HY   H 0 1 N N N 8.605  71.733 83.547 -2.544 0.770  -0.831 HY   632 37 
632 HN5  HN5  H 0 1 N N N 10.405 74.108 84.067 -2.184 -0.407 1.817  HN5  632 38 
632 H61  1H6  H 0 1 N N N 10.794 70.655 83.197 -4.245 0.845  1.701  H61  632 39 
632 H62  2H6  H 0 1 N N N 11.641 72.188 83.670 -4.722 1.558  0.141  H62  632 40 
632 H71  1H7  H 0 1 N N N 10.627 73.322 81.742 -4.532 -0.668 -0.934 H71  632 41 
632 H72  2H7  H 0 1 N N N 9.814  71.770 81.261 -4.055 -1.381 0.625  H72  632 42 
632 H81  1H8  H 0 1 N N N 12.133 70.762 81.160 -6.221 -0.681 1.608  H81  632 43 
632 H82  2H8  H 0 1 N N N 12.773 72.440 81.312 -6.698 0.032  0.049  H82  632 44 
632 HN9  HN9  H 0 1 N N N 10.883 72.490 79.263 -5.992 -2.668 -0.386 HN9  632 45 
632 H111 1H11 H 0 0 N N N 14.277 71.420 79.756 -9.671 -1.836 1.121  H111 632 46 
632 H112 2H11 H 0 0 N N N 14.356 71.070 78.022 -8.433 -0.708 1.257  H112 632 47 
632 H12  H12  H 0 1 N N N 11.210 71.711 77.194 -9.246 -3.858 0.067  H12  632 48 
632 H151 1H15 H 0 0 N N N 9.746  76.129 83.249 -0.420 -2.390 1.349  H151 632 49 
632 H152 2H15 H 0 0 N N N 8.590  76.355 84.579 0.396  -1.070 2.221  H152 632 50 
632 H16  H16  H 0 1 N N N 8.924  80.421 74.658 9.973  2.482  0.864  H16  632 51 
632 H17  H17  H 0 1 N N N 9.812  80.018 76.953 8.462  3.079  -0.986 H17  632 52 
632 H18  H18  H 0 1 N N N 8.592  78.517 78.531 6.657  1.540  -1.648 H18  632 53 
632 H20  H20  H 0 1 N N N 5.581  77.829 75.533 7.870  -1.190 1.396  H20  632 54 
632 H21  H21  H 0 1 N N N 6.799  79.331 73.961 9.678  0.347  2.055  H21  632 55 
632 H221 1H22 H 0 0 N N N 5.746  76.390 77.394 6.348  -1.885 -0.363 H221 632 56 
632 H222 2H22 H 0 0 N N N 5.505  77.748 78.602 5.840  -0.744 -1.631 H222 632 57 
632 H23  H23  H 0 1 N N N 6.829  75.463 78.868 4.843  0.177  0.845  H23  632 58 
632 H25  H25  H 0 1 N N N 5.138  77.924 80.250 4.522  -2.554 -1.482 H25  632 59 
632 H321 1H32 H 0 0 N N N 4.988  76.358 86.183 1.432  -5.417 -1.570 H321 632 60 
632 H322 2H32 H 0 0 N N N 6.717  75.945 86.444 -0.201 -5.531 -2.268 H322 632 61 
632 H323 3H32 H 0 0 N N N 5.852  75.321 84.999 0.925  -4.277 -2.839 H323 632 62 
632 H34  H34  H 0 1 N N N 6.201  73.441 88.163 -4.229 4.629  -2.814 H34  632 63 
632 H35  H35  H 0 1 N N N 4.944  71.372 87.221 -3.191 6.780  -1.804 H35  632 64 
# 
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 
632 CX  CY   SING N N 1  
632 CX  CZ   SING N N 2  
632 CX  OX   DOUB N N 3  
632 CY  N5   SING N N 4  
632 CY  C6   SING N N 5  
632 CY  HY   SING N N 6  
632 CZ  N33  DOUB Y N 7  
632 CZ  S36  SING Y N 8  
632 N5  C13  SING N N 9  
632 N5  HN5  SING N N 10 
632 C6  C7   SING N N 11 
632 C6  H61  SING N N 12 
632 C6  H62  SING N N 13 
632 C7  C8   SING N N 14 
632 C7  H71  SING N N 15 
632 C7  H72  SING N N 16 
632 C8  N9   SING N N 17 
632 C8  H81  SING N N 18 
632 C8  H82  SING N N 19 
632 N9  C10  SING N N 20 
632 N9  HN9  SING N N 21 
632 C10 N11  SING N N 22 
632 C10 N12  DOUB N N 23 
632 N11 H111 SING N N 24 
632 N11 H112 SING N N 25 
632 N12 H12  SING N N 26 
632 C13 O14  DOUB N N 27 
632 C13 C15  SING N N 28 
632 C15 N28  SING N N 29 
632 C15 H151 SING N N 30 
632 C15 H152 SING N N 31 
632 C16 C17  SING Y N 32 
632 C16 C21  DOUB Y N 33 
632 C16 H16  SING N N 34 
632 C17 C18  DOUB Y N 35 
632 C17 H17  SING N N 36 
632 C18 C19  SING Y N 37 
632 C18 H18  SING N N 38 
632 C19 C20  DOUB Y N 39 
632 C19 C22  SING N N 40 
632 C20 C21  SING Y N 41 
632 C20 H20  SING N N 42 
632 C21 H21  SING N N 43 
632 C22 N23  SING N N 44 
632 C22 H221 SING N N 45 
632 C22 H222 SING N N 46 
632 N23 C24  SING N N 47 
632 N23 H23  SING N N 48 
632 C24 C25  DOUB N N 49 
632 C24 C29  SING N N 50 
632 C25 N26  SING N N 51 
632 C25 H25  SING N N 52 
632 N26 C27  DOUB N N 53 
632 C27 N28  SING N N 54 
632 C27 S31  SING N N 55 
632 N28 C29  SING N N 56 
632 C29 O30  DOUB N N 57 
632 S31 C32  SING N N 58 
632 C32 H321 SING N N 59 
632 C32 H322 SING N N 60 
632 C32 H323 SING N N 61 
632 N33 C34  SING Y N 62 
632 C34 C35  DOUB Y N 63 
632 C34 H34  SING N N 64 
632 C35 S36  SING Y N 65 
632 C35 H35  SING N N 66 
# 
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 
632 SMILES           ACDLabs              10.04 O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N 
632 InChI            InChI                1.02b 
InChI=1/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1/f/h24,27,30H,25H2/b24-22- 
632 InChIKey         InChI                1.02b NSVPIISNZVMCCY-RNWXVHPPDJ 
632 SMILES_CANONICAL CACTVS               3.341 CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3 
632 SMILES           CACTVS               3.341 CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3 
632 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3 
632 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3 
# 
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 
632 "SYSTEMATIC NAME" ACDLabs              10.04 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide      
632 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methylsulfanyl-6-oxo-5-(phenylmethylamino)pyrimidin-1-yl]ethanamide 
# 
