data_34P
# 
_chem_comp.id                                    34P 
_chem_comp.name                                  N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-06 
_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                        464.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34P 
_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        2FEQ 
_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 
34P C1   C1   C 0 1 Y N N 12.372 20.694 22.757 -6.649  -1.561 1.173  C1   34P 1  
34P C2   C2   C 0 1 Y N N 12.008 21.929 23.117 -6.840  -0.500 0.329  C2   34P 2  
34P N3   N3   N 0 1 Y N N 12.702 22.972 22.386 -5.805  -0.092 -0.395 N3   34P 3  
34P C4   C4   C 0 1 Y N N 13.518 22.436 21.454 -4.648  -0.694 -0.282 C4   34P 4  
34P S5   S5   S 0 1 Y N N 13.502 20.688 21.460 -4.976  -1.927 0.894  S5   34P 5  
34P C6   C6   C 0 1 N N N 11.014 22.225 24.108 -8.155  0.165  0.223  C6   34P 6  
34P C7   C7   C 0 1 N N N 14.413 23.171 20.491 -3.356  -0.395 -0.998 C7   34P 7  
34P N8   N8   N 0 1 N N N 15.820 22.940 20.845 -2.579  0.572  -0.218 N8   34P 8  
34P C9   C9   C 0 1 N N N 16.392 21.760 20.582 -1.379  0.990  -0.667 C9   34P 9  
34P O10  O10  O 0 1 N N N 15.802 20.857 20.027 -0.943  0.566  -1.717 O10  34P 10 
34P C11  C11  C 0 1 N N S 17.828 21.556 21.103 -0.579  1.984  0.134  C11  34P 11 
34P C12  C12  C 0 1 N N N 18.797 21.554 19.959 -0.837  3.423  -0.378 C12  34P 12 
34P C13  C13  C 0 1 N N N 19.662 20.540 20.089 0.455   4.152  0.076  C13  34P 13 
34P C14  C14  C 0 1 N N N 19.364 19.696 21.288 1.541   3.069  -0.095 C14  34P 14 
34P N15  N15  N 0 1 N N N 18.124 20.271 21.786 0.865   1.762  -0.067 N15  34P 15 
34P C16  C16  C 0 1 N N N 17.254 19.698 22.674 1.466   0.564  -0.205 C16  34P 16 
34P O17  O17  O 0 1 N N N 16.284 20.297 23.132 0.825   -0.456 -0.060 O17  34P 17 
34P C18  C18  C 0 1 N N R 17.492 18.239 23.150 2.933   0.491  -0.539 C18  34P 18 
34P N19  N19  N 0 1 N N N 16.238 17.486 23.444 3.252   -0.848 -1.054 N19  34P 19 
34P C20  C20  C 0 1 N N N 15.313 17.019 22.392 3.095   -1.780 0.071  C20  34P 20 
34P C21  C21  C 0 1 N N N 18.135 18.354 24.557 3.757   0.763  0.720  C21  34P 21 
34P C22  C22  C 0 1 N N N 19.501 19.052 24.639 5.238   0.863  0.349  C22  34P 22 
34P C23  C23  C 0 1 N N N 19.843 19.389 26.099 6.042   1.305  1.574  C23  34P 23 
34P C24  C24  C 0 1 N N N 21.216 20.111 26.221 7.523   1.405  1.203  C24  34P 24 
34P C25  C25  C 0 1 N N N 22.367 19.301 25.602 8.024   0.038  0.731  C25  34P 25 
34P C26  C26  C 0 1 N N N 22.043 18.867 24.162 7.220   -0.404 -0.493 C26  34P 26 
34P C27  C27  C 0 1 N N N 20.647 18.191 24.046 5.739   -0.504 -0.122 C27  34P 27 
34P N28  N28  N 0 1 N N N 10.271 21.257 24.604 -9.159  -0.258 0.941  N28  34P 28 
34P N29  N29  N 0 1 N N N 10.854 23.481 24.480 -8.321  1.231  -0.635 N29  34P 29 
34P C30  C30  C 0 1 N N N 14.043 16.329 22.877 3.554   -3.153 -0.348 C30  34P 30 
34P O31  O31  O 0 1 N N N 13.221 15.933 22.081 3.969   -3.337 -1.468 O31  34P 31 
34P O32  O32  O 0 1 N N N 13.871 16.216 24.089 3.501   -4.173 0.524  O32  34P 32 
34P H1   H1   H 0 1 N N N 11.997 19.798 23.229 -7.353  -2.042 1.836  H1   34P 33 
34P H71  1H7  H 0 1 N N N 14.197 24.248 20.544 -2.783  -1.315 -1.112 H71  34P 34 
34P H72  2H7  H 0 1 N N N 14.229 22.805 19.470 -3.574  0.022  -1.981 H72  34P 35 
34P HN8  HN8  H 0 1 N N N 16.351 23.666 21.283 -2.927  0.910  0.621  HN8  34P 36 
34P H11  H11  H 0 1 N N N 17.925 22.381 21.824 -0.830  1.907  1.192  H11  34P 37 
34P H121 1H12 H 0 0 N N N 19.353 22.503 19.957 -0.934  3.439  -1.464 H121 34P 38 
34P H122 2H12 H 0 0 N N N 18.244 21.440 19.015 -1.718  3.855  0.097  H122 34P 39 
34P H131 1H13 H 0 0 N N N 20.669 20.966 20.214 0.660   5.009  -0.566 H131 34P 40 
34P H132 2H13 H 0 0 N N N 19.600 19.908 19.191 0.378   4.459  1.119  H132 34P 41 
34P H141 1H14 H 0 0 N N N 20.173 19.701 22.033 2.051   3.204  -1.049 H141 34P 42 
34P H142 2H14 H 0 0 N N N 19.244 18.636 21.021 2.258   3.131  0.723  H142 34P 43 
34P H18  H18  H 0 1 N N N 18.066 17.734 22.359 3.171   1.237  -1.297 H18  34P 44 
34P HN19 HN19 H 0 0 N N N 16.536 16.657 23.918 2.535   -1.079 -1.725 HN19 34P 45 
34P H201 1H20 H 0 0 N N N 15.867 16.260 21.820 3.696   -1.438 0.913  H201 34P 46 
34P H202 2H20 H 0 0 N N N 15.006 17.901 21.810 2.047   -1.821 0.365  H202 34P 47 
34P H211 1H21 H 0 0 N N N 18.316 17.319 24.881 3.432   1.700  1.172  H211 34P 48 
34P H212 2H21 H 0 0 N N N 17.439 18.930 25.185 3.615   -0.051 1.431  H212 34P 49 
34P H22  H22  H 0 1 N N N 19.417 19.971 24.041 5.364   1.592  -0.451 H22  34P 50 
34P H231 1H23 H 0 0 N N N 19.900 18.447 26.664 5.686   2.279  1.910  H231 34P 51 
34P H232 2H23 H 0 0 N N N 19.061 20.050 26.501 5.916   0.576  2.374  H232 34P 52 
34P H241 1H24 H 0 0 N N N 21.434 20.238 27.292 7.649   2.134  0.402  H241 34P 53 
34P H242 2H24 H 0 0 N N N 21.149 21.076 25.698 8.096   1.721  2.075  H242 34P 54 
34P H251 1H25 H 0 0 N N N 22.519 18.397 26.209 9.079   0.109  0.467  H251 34P 55 
34P H252 2H25 H 0 0 N N N 23.272 19.926 25.588 7.898   -0.691 1.531  H252 34P 56 
34P H261 1H26 H 0 0 N N N 22.800 18.131 23.853 7.346   0.325  -1.294 H261 34P 57 
34P H262 2H26 H 0 0 N N N 22.054 19.759 23.518 7.577   -1.378 -0.829 H262 34P 58 
34P H271 1H27 H 0 0 N N N 20.436 18.054 22.975 5.613   -1.233 0.678  H271 34P 59 
34P H272 2H27 H 0 0 N N N 20.680 17.237 24.593 5.166   -0.820 -0.994 H272 34P 60 
34P HN28 HN28 H 0 0 N N N 9.636  21.637 25.277 -10.022 0.179  0.872  HN28 34P 61 
34P H291 1H29 H 0 0 N N N 10.189 23.804 25.153 -7.575  1.545  -1.169 H291 34P 62 
34P H292 2H29 H 0 0 N N N 11.501 24.060 23.984 -9.186  1.665  -0.707 H292 34P 63 
34P HO32 HO32 H 0 0 N N N 13.036 15.793 24.253 3.796   -5.054 0.255  HO32 34P 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 
34P C1  C2   DOUB Y N 1  
34P C1  S5   SING Y N 2  
34P C1  H1   SING N N 3  
34P C2  N3   SING Y N 4  
34P C2  C6   SING N N 5  
34P N3  C4   DOUB Y N 6  
34P C4  S5   SING Y N 7  
34P C4  C7   SING N N 8  
34P C6  N28  DOUB N Z 9  
34P C6  N29  SING N N 10 
34P C7  N8   SING N N 11 
34P C7  H71  SING N N 12 
34P C7  H72  SING N N 13 
34P N8  C9   SING N N 14 
34P N8  HN8  SING N N 15 
34P C9  O10  DOUB N N 16 
34P C9  C11  SING N N 17 
34P C11 C12  SING N N 18 
34P C11 N15  SING N N 19 
34P C11 H11  SING N N 20 
34P C12 C13  SING N N 21 
34P C12 H121 SING N N 22 
34P C12 H122 SING N N 23 
34P C13 C14  SING N N 24 
34P C13 H131 SING N N 25 
34P C13 H132 SING N N 26 
34P C14 N15  SING N N 27 
34P C14 H141 SING N N 28 
34P C14 H142 SING N N 29 
34P N15 C16  SING N N 30 
34P C16 O17  DOUB N N 31 
34P C16 C18  SING N N 32 
34P C18 N19  SING N N 33 
34P C18 C21  SING N N 34 
34P C18 H18  SING N N 35 
34P N19 C20  SING N N 36 
34P N19 HN19 SING N N 37 
34P C20 C30  SING N N 38 
34P C20 H201 SING N N 39 
34P C20 H202 SING N N 40 
34P C21 C22  SING N N 41 
34P C21 H211 SING N N 42 
34P C21 H212 SING N N 43 
34P C22 C23  SING N N 44 
34P C22 C27  SING N N 45 
34P C22 H22  SING N N 46 
34P C23 C24  SING N N 47 
34P C23 H231 SING N N 48 
34P C23 H232 SING N N 49 
34P C24 C25  SING N N 50 
34P C24 H241 SING N N 51 
34P C24 H242 SING N N 52 
34P C25 C26  SING N N 53 
34P C25 H251 SING N N 54 
34P C25 H252 SING N N 55 
34P C26 C27  SING N N 56 
34P C26 H261 SING N N 57 
34P C26 H262 SING N N 58 
34P C27 H271 SING N N 59 
34P C27 H272 SING N N 60 
34P N28 HN28 SING N N 61 
34P N29 H291 SING N N 62 
34P N29 H292 SING N N 63 
34P C30 O31  DOUB N N 64 
34P C30 O32  SING N N 65 
34P O32 HO32 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 
34P SMILES           ACDLabs              10.04 O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3 
34P InChI            InChI                1.02b 
InChI=1/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1/f/h22,25,28H,23H2/b22-19- 
34P InChIKey         InChI                1.02b MIEXIWNUQBMNML-JONSUFQDDB 
34P SMILES_CANONICAL CACTVS               3.341 NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1 
34P SMILES           CACTVS               3.341 NC(=N)c1csc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)n1 
34P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N 
34P SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1csc(n1)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)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 
34P "SYSTEMATIC NAME" ACDLabs              10.04 N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide                                          
34P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid" 
# 
