data_682
# 
_chem_comp.id                                    682 
_chem_comp.name                                  N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H27 N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        385.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     682 
_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        2FDA 
_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 
682 CX   CX   C 0 1 N N S 11.303 51.284 25.507 -0.160 2.499  -0.400 CX   682 1  
682 CY   CY   C 0 1 N N S 11.559 51.401 23.988 0.656  1.305  0.098  CY   682 2  
682 CZ   CZ   C 0 1 Y N N 11.685 52.530 26.319 -1.547 2.439  0.187  CZ   682 3  
682 OX   OX   O 0 1 N N N 13.008 53.579 22.831 -1.450 -0.064 1.081  OX   682 4  
682 N4   N4   N 0 1 N N N 13.013 51.539 23.806 0.119  0.071  -0.481 N4   682 5  
682 O5   O5   O 0 1 N N N 9.913  51.002 25.633 0.476  3.713  0.006  O5   682 6  
682 C6   C6   C 0 1 N N N 11.206 50.144 23.149 2.117  1.473  -0.326 C6   682 7  
682 C7   C7   C 0 1 N N N 11.430 50.294 21.639 2.956  0.345  0.276  C7   682 8  
682 C8   C8   C 0 1 N N N 11.100 48.997 20.916 4.416  0.513  -0.148 C8   682 9  
682 N9   N9   N 0 1 N N N 11.288 49.223 19.474 5.220  -0.567 0.428  N9   682 10 
682 C10  C10  C 0 1 N N N 11.096 48.317 18.503 6.572  -0.625 0.183  C10  682 11 
682 N11  N11  N 0 1 N N N 10.710 47.067 18.804 7.138  0.282  -0.562 N11  682 12 
682 N12  N12  N 0 1 N N N 11.288 48.677 17.227 7.326  -1.639 0.724  N12  682 13 
682 N13  N13  N 0 1 Y N N 12.914 52.778 26.597 -1.907 2.302  1.442  N13  682 14 
682 C14  C14  C 0 1 Y N N 13.017 53.952 27.336 -3.175 2.272  1.794  C14  682 15 
682 C15  C15  C 0 1 Y N N 11.782 54.539 27.576 -4.117 2.374  0.822  C15  682 16 
682 S16  S16  S 0 1 Y N N 10.502 53.644 26.894 -3.080 2.525  -0.625 S16  682 17 
682 N17  N17  N 0 1 N N N 15.530 53.137 21.829 -2.291 -2.507 0.568  N17  682 18 
682 C18  C18  C 0 1 N N S 15.151 52.543 23.125 -1.371 -1.902 -0.398 C18  682 19 
682 C19  C19  C 0 1 N N N 13.624 52.600 23.247 -0.905 -0.566 0.121  C19  682 20 
682 C20  C20  C 0 1 N N N 15.833 53.293 24.301 -2.091 -1.707 -1.734 C20  682 21 
682 C21  C21  C 0 1 N N N 17.318 52.910 24.391 -3.326 -0.829 -1.525 C21  682 22 
682 C22  C22  C 0 1 N N N 15.741 54.832 24.161 -1.146 -1.028 -2.728 C22  682 23 
682 C23  C23  C 0 1 N N N 15.139 52.717 20.605 -2.446 -3.845 0.604  C23  682 24 
682 N24  N24  N 0 1 N N N 15.700 53.529 19.436 -3.293 -4.402 1.493  N24  682 25 
682 O25  O25  O 0 1 N N N 14.389 51.756 20.419 -1.823 -4.550 -0.166 O25  682 26 
682 HX   HX   H 0 1 N N N 11.946 50.496 25.926 -0.224 2.468  -1.487 HX   682 27 
682 HY   HY   H 0 1 N N N 10.930 52.238 23.651 0.597  1.252  1.185  HY   682 28 
682 HN4  HN4  H 0 1 N N N 13.591 50.787 24.122 0.500  -0.288 -1.298 HN4  682 29 
682 HO5  HO5  H 0 1 N N N 9.684  50.939 26.553 0.512  3.700  0.972  HO5  682 30 
682 H61  1H6  H 0 1 N N N 10.129 49.967 23.289 2.186  1.437  -1.413 H61  682 31 
682 H62  2H6  H 0 1 N N N 11.840 49.317 23.501 2.490  2.434  0.030  H62  682 32 
682 H71  1H7  H 0 1 N N N 12.487 50.541 21.460 2.887  0.381  1.363  H71  682 33 
682 H72  2H7  H 0 1 N N N 10.779 51.094 21.257 2.583  -0.615 -0.080 H72  682 34 
682 H81  1H8  H 0 1 N N N 10.063 48.696 21.124 4.486  0.477  -1.235 H81  682 35 
682 H82  2H8  H 0 1 N N N 11.767 48.194 21.261 4.790  1.474  0.208  H82  682 36 
682 HN9  HN9  H 0 1 N N N 11.586 50.135 19.192 4.799  -1.242 0.983  HN9  682 37 
682 H11  H11  H 0 1 N N N 10.613 46.522 17.971 8.092  0.242  -0.735 H11  682 38 
682 H121 1H12 H 0 0 N N N 11.167 48.073 16.439 6.905  -2.314 1.279  H121 682 39 
682 H122 2H12 H 0 0 N N N 11.569 49.635 17.174 8.280  -1.679 0.552  H122 682 40 
682 H14  H14  H 0 1 N N N 13.954 54.361 27.684 -3.459 2.163  2.830  H14  682 41 
682 H15  H15  H 0 1 N N N 11.648 55.456 28.130 -5.194 2.366  0.901  H15  682 42 
682 H17  H17  H 0 1 N N N 16.138 53.931 21.859 -2.788 -1.945 1.182  H17  682 43 
682 H18  H18  H 0 1 N N N 15.491 51.498 23.172 -0.511 -2.556 -0.541 H18  682 44 
682 H20  H20  H 0 1 N N N 15.294 52.991 25.211 -2.396 -2.676 -2.127 H20  682 45 
682 H211 1H21 H 0 0 N N N 17.417 51.949 24.916 -3.889 -0.765 -2.456 H211 682 46 
682 H212 2H21 H 0 0 N N N 17.864 53.688 24.944 -3.955 -1.266 -0.749 H212 682 47 
682 H213 3H21 H 0 0 N N N 17.736 52.818 23.378 -3.015 0.170  -1.219 H213 682 48 
682 H221 1H22 H 0 0 N N N 14.822 55.096 23.616 -0.193 -1.557 -2.742 H221 682 49 
682 H222 2H22 H 0 0 N N N 16.616 55.203 23.607 -1.588 -1.050 -3.724 H222 682 50 
682 H223 3H22 H 0 0 N N N 15.719 55.291 25.160 -0.983 0.007  -2.426 H223 682 51 
682 H241 1H24 H 0 0 N N N 16.311 54.318 19.500 -3.790 -3.840 2.107  H241 682 52 
682 H242 2H24 H 0 0 N N N 15.340 53.122 18.596 -3.404 -5.365 1.518  H242 682 53 
# 
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 
682 CX  CY   SING N N 1  
682 CX  CZ   SING N N 2  
682 CX  O5   SING N N 3  
682 CX  HX   SING N N 4  
682 CY  N4   SING N N 5  
682 CY  C6   SING N N 6  
682 CY  HY   SING N N 7  
682 CZ  N13  DOUB Y N 8  
682 CZ  S16  SING Y N 9  
682 OX  C19  DOUB N N 10 
682 N4  C19  SING N N 11 
682 N4  HN4  SING N N 12 
682 O5  HO5  SING N N 13 
682 C6  C7   SING N N 14 
682 C6  H61  SING N N 15 
682 C6  H62  SING N N 16 
682 C7  C8   SING N N 17 
682 C7  H71  SING N N 18 
682 C7  H72  SING N N 19 
682 C8  N9   SING N N 20 
682 C8  H81  SING N N 21 
682 C8  H82  SING N N 22 
682 N9  C10  SING N N 23 
682 N9  HN9  SING N N 24 
682 C10 N11  DOUB N E 25 
682 C10 N12  SING N N 26 
682 N11 H11  SING N N 27 
682 N12 H121 SING N N 28 
682 N12 H122 SING N N 29 
682 N13 C14  SING Y N 30 
682 C14 C15  DOUB Y N 31 
682 C14 H14  SING N N 32 
682 C15 S16  SING Y N 33 
682 C15 H15  SING N N 34 
682 N17 C18  SING N N 35 
682 N17 C23  SING N N 36 
682 N17 H17  SING N N 37 
682 C18 C19  SING N N 38 
682 C18 C20  SING N N 39 
682 C18 H18  SING N N 40 
682 C20 C21  SING N N 41 
682 C20 C22  SING N N 42 
682 C20 H20  SING N N 43 
682 C21 H211 SING N N 44 
682 C21 H212 SING N N 45 
682 C21 H213 SING N N 46 
682 C22 H221 SING N N 47 
682 C22 H222 SING N N 48 
682 C22 H223 SING N N 49 
682 C23 N24  SING N N 50 
682 C23 O25  DOUB N N 51 
682 N24 H241 SING N N 52 
682 N24 H242 SING N N 53 
# 
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 
682 SMILES           ACDLabs              10.04 O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C                                                                                                                                                     
682 InChI            InChI                1.02b InChI=1/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1/f/h16,20-22H,17-18H2/b16-14+ 
682 InChIKey         InChI                1.02b WOLWXHDYZAKRKB-DOOJVUAODM                                                                                                                                                                             
682 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1                                                                                                                                            
682 SMILES           CACTVS               3.341 CC(C)[CH](NC(N)=O)C(=O)N[CH](CCCNC(N)=N)[CH](O)c1sccn1                                                                                                                                                
682 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)N                                                                                                                                     
682 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(c1nccs1)O)NC(=O)C(C(C)C)NC(=O)N                                                                                                                                                      
# 
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 
682 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N~2~-carbamoyl-L-valinamide                     
682 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-(aminocarbonylamino)-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methyl-butanamide 
# 
