data_62A
# 
_chem_comp.id                                    62A 
_chem_comp.name                                  2-(5-AMINO-6-OXO-2-M-TOLYL-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                               "C22 H26 N8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-03 
_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                        482.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     62A 
_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        1ZTK 
_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 
62A CX   CX   C 0 1 N N N 11.272 51.440 25.486 1.391  -2.578 0.558  CX   62A 1  
62A CY   CY   C 0 1 N N S 11.945 51.596 24.094 1.372  -1.090 0.320  CY   62A 2  
62A CZ   CZ   C 0 1 Y N N 11.553 52.576 26.456 2.120  -3.457 -0.359 CZ   62A 3  
62A OX   OX   O 0 1 N N N 10.298 50.701 25.598 0.803  -3.048 1.509  OX   62A 4  
62A N1   N1   N 0 1 N N N 13.385 51.558 24.157 0.315  -0.479 1.129  N1   62A 5  
62A C2   C2   C 0 1 N N N 11.463 50.548 23.047 2.725  -0.493 0.714  C2   62A 6  
62A C3   C3   C 0 1 N N N 12.029 50.727 21.621 2.750  0.994  0.356  C3   62A 7  
62A C4   C4   C 0 1 N N N 11.927 49.415 20.827 4.103  1.591  0.750  C4   62A 8  
62A N5   N5   N 0 1 N N N 11.689 49.677 19.393 4.126  3.015  0.408  N5   62A 9  
62A C6   C6   C 0 1 N N N 11.541 48.758 18.413 5.247  3.767  0.671  C6   62A 10 
62A N7   N7   N 0 1 N N N 11.327 49.159 17.152 6.346  3.181  1.255  N7   62A 11 
62A N8   N8   N 0 1 N N N 11.603 47.444 18.705 5.268  5.034  0.367  N8   62A 12 
62A C9   C9   C 0 1 N N N 14.176 52.580 23.793 -0.950 -0.439 0.666  C9   62A 13 
62A O10  O10  O 0 1 N N N 13.748 53.655 23.376 -1.213 -0.908 -0.421 O10  62A 14 
62A C11  C11  C 0 1 N N N 15.662 52.322 23.911 -2.038 0.189  1.499  C11  62A 15 
62A N12  N12  N 0 1 N N N 16.431 53.160 22.957 -3.312 0.108  0.780  N12  62A 16 
62A C13  C13  C 0 1 N N N 17.181 54.245 23.351 -3.641 1.061  -0.139 C13  62A 17 
62A N14  N14  N 0 1 N N N 17.902 55.024 22.507 -4.779 1.011  -0.797 N14  62A 18 
62A C15  C15  C 0 1 N N N 17.893 54.734 21.182 -5.659 0.032  -0.593 C15  62A 19 
62A C16  C16  C 0 1 N N N 17.153 53.654 20.654 -5.391 -0.952 0.318  C16  62A 20 
62A C17  C17  C 0 1 N N N 16.422 52.881 21.609 -4.168 -0.905 1.032  C17  62A 21 
62A N18  N18  N 0 1 N N N 17.124 53.338 19.264 -6.308 -1.987 0.542  N18  62A 22 
62A C19  C19  C 0 1 Y N N 17.226 54.638 24.782 -2.700 2.169  -0.403 C19  62A 23 
62A C20  C20  C 0 1 Y N N 18.265 54.198 25.651 -2.222 2.950  0.651  C20  62A 24 
62A C21  C21  C 0 1 Y N N 18.262 54.595 27.030 -1.343 3.982  0.397  C21  62A 25 
62A C22  C22  C 0 1 Y N N 17.219 55.433 27.538 -0.934 4.244  -0.898 C22  62A 26 
62A C23  C23  C 0 1 Y N N 16.174 55.882 26.674 -1.403 3.473  -1.948 C23  62A 27 
62A C24  C24  C 0 1 Y N N 16.191 55.479 25.307 -2.287 2.442  -1.709 C24  62A 28 
62A C25  C25  C 0 1 N N N 15.065 56.776 27.192 -0.953 3.766  -3.356 C25  62A 29 
62A O26  O26  O 0 1 N N N 15.760 51.925 21.157 -3.893 -1.764 1.853  O26  62A 30 
62A N27  N27  N 0 1 Y N N 12.587 52.642 27.223 2.815  -3.147 -1.450 N27  62A 31 
62A C28  C28  C 0 1 Y N N 12.551 53.820 27.983 3.402  -4.086 -2.137 C28  62A 32 
62A C29  C29  C 0 1 Y N N 11.435 54.591 27.715 3.290  -5.389 -1.740 C29  62A 33 
62A S30  S30  S 0 1 Y N N 10.444 53.874 26.546 2.306  -5.233 -0.317 S30  62A 34 
62A HY   HY   H 0 1 N N N 11.625 52.594 23.760 1.182  -0.893 -0.735 HY   62A 35 
62A HN1  HN1  H 0 1 N N N 13.820 50.722 24.491 0.525  -0.104 1.999  HN1  62A 36 
62A H21A 1H2  H 0 0 N N N 10.374 50.678 22.963 2.876  -0.612 1.787  H21A 62A 37 
62A H22A 2H2  H 0 0 N N N 11.774 49.555 23.405 3.520  -1.010 0.176  H22A 62A 38 
62A H31  1H3  H 0 1 N N N 13.088 51.015 21.694 2.599  1.113  -0.717 H31  62A 39 
62A H32  2H3  H 0 1 N N N 11.453 51.507 21.101 1.955  1.510  0.894  H32  62A 40 
62A H41  1H4  H 0 1 N N N 11.081 48.833 21.221 4.253  1.472  1.823  H41  62A 41 
62A H42  2H4  H 0 1 N N N 12.869 48.858 20.936 4.898  1.075  0.212  H42  62A 42 
62A HN5  HN5  H 0 1 N N N 11.631 50.637 19.118 3.351  3.428  -0.004 HN5  62A 43 
62A HN71 1HN7 H 0 0 N N N 11.264 50.113 16.857 7.137  3.712  1.440  HN71 62A 44 
62A HN72 2HN7 H 0 0 N N N 11.239 48.366 16.549 6.330  2.238  1.481  HN72 62A 45 
62A HN8  HN8  H 0 1 N N N 11.765 47.316 19.683 6.059  5.564  0.552  HN8  62A 46 
62A H111 1H11 H 0 0 N N N 15.852 51.264 23.677 -1.793 1.234  1.688  H111 62A 47 
62A H112 2H11 H 0 0 N N N 15.985 52.561 24.935 -2.121 -0.342 2.447  H112 62A 48 
62A H15  H15  H 0 1 N N N 18.471 55.350 20.509 -6.585 0.015  -1.148 H15  62A 49 
62A H181 1H18 H 0 0 N N N 17.934 52.801 19.027 -7.142 -2.010 0.048  H181 62A 50 
62A H182 2H18 H 0 0 N N N 17.117 54.183 18.730 -6.109 -2.680 1.190  H182 62A 51 
62A H20  H20  H 0 1 N N N 19.055 53.566 25.272 -2.540 2.746  1.663  H20  62A 52 
62A H21  H21  H 0 1 N N N 19.050 54.260 27.688 -0.973 4.587  1.211  H21  62A 53 
62A H22  H22  H 0 1 N N N 17.222 55.727 28.577 -0.245 5.053  -1.092 H22  62A 54 
62A H24  H24  H 0 1 N N N 15.403 55.816 24.650 -2.653 1.842  -2.529 H24  62A 55 
62A H251 1H25 H 0 0 N N N 14.097 56.267 27.072 -0.053 3.192  -3.576 H251 62A 56 
62A H252 2H25 H 0 0 N N N 15.057 57.717 26.623 -1.741 3.488  -4.055 H252 62A 57 
62A H253 3H25 H 0 0 N N N 15.235 56.993 28.257 -0.738 4.830  -3.455 H253 62A 58 
62A H28  H28  H 0 1 N N N 13.311 54.095 28.699 3.971  -3.836 -3.020 H28  62A 59 
62A H29  H29  H 0 1 N N N 11.222 55.536 28.193 3.704  -6.279 -2.190 H29  62A 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 
62A CX  CY   SING N N 1  
62A CX  CZ   SING N N 2  
62A CX  OX   DOUB N N 3  
62A CY  N1   SING N N 4  
62A CY  C2   SING N N 5  
62A CY  HY   SING N N 6  
62A CZ  N27  DOUB Y N 7  
62A CZ  S30  SING Y N 8  
62A N1  C9   SING N N 9  
62A N1  HN1  SING N N 10 
62A C2  C3   SING N N 11 
62A C2  H21A SING N N 12 
62A C2  H22A SING N N 13 
62A C3  C4   SING N N 14 
62A C3  H31  SING N N 15 
62A C3  H32  SING N N 16 
62A C4  N5   SING N N 17 
62A C4  H41  SING N N 18 
62A C4  H42  SING N N 19 
62A N5  C6   SING N N 20 
62A N5  HN5  SING N N 21 
62A C6  N7   SING N N 22 
62A C6  N8   DOUB N N 23 
62A N7  HN71 SING N N 24 
62A N7  HN72 SING N N 25 
62A N8  HN8  SING N N 26 
62A C9  O10  DOUB N N 27 
62A C9  C11  SING N N 28 
62A C11 N12  SING N N 29 
62A C11 H111 SING N N 30 
62A C11 H112 SING N N 31 
62A N12 C13  SING N N 32 
62A N12 C17  SING N N 33 
62A C13 N14  DOUB N N 34 
62A C13 C19  SING N N 35 
62A N14 C15  SING N N 36 
62A C15 C16  DOUB N N 37 
62A C15 H15  SING N N 38 
62A C16 C17  SING N N 39 
62A C16 N18  SING N N 40 
62A C17 O26  DOUB N N 41 
62A N18 H181 SING N N 42 
62A N18 H182 SING N N 43 
62A C19 C20  DOUB Y N 44 
62A C19 C24  SING Y N 45 
62A C20 C21  SING Y N 46 
62A C20 H20  SING N N 47 
62A C21 C22  DOUB Y N 48 
62A C21 H21  SING N N 49 
62A C22 C23  SING Y N 50 
62A C22 H22  SING N N 51 
62A C23 C24  DOUB Y N 52 
62A C23 C25  SING N N 53 
62A C24 H24  SING N N 54 
62A C25 H251 SING N N 55 
62A C25 H252 SING N N 56 
62A C25 H253 SING N N 57 
62A N27 C28  SING Y N 58 
62A C28 C29  DOUB Y N 59 
62A C28 H28  SING N N 60 
62A C29 S30  SING Y N 61 
62A C29 H29  SING N N 62 
# 
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 
62A SMILES           ACDLabs              10.04 O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N 
62A InChI            InChI                1.02b 
InChI=1/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1/f/h24,27,29H,25H2/b24-22- 
62A InChIKey         InChI                1.02b WNJLVFWJWNGWKN-DVSZSXSPDV 
62A SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3 
62A SMILES           CACTVS               3.341 Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3 
62A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C 
62A SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)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 
62A "SYSTEMATIC NAME" ACDLabs              10.04 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide   
62A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[5-amino-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]ethanamide 
# 
