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                                  peptide-like 
_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                    2012-01-05 
_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        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2FEQ 
_chem_comp.pdbx_subcomponent_list                "01N PRO 02C" 
_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 C16  C16  C 0 1 N N N 17.254 19.698 22.674 1.506  -0.360 0.361  C    01N 1  
34P O17  O17  O 0 1 N N N 16.284 20.297 23.132 0.811  0.631  0.289  O    01N 2  
34P C18  C18  C 0 1 N N R 17.492 18.239 23.150 2.999  -0.224 0.515  CA   01N 3  
34P C21  C21  C 0 1 N N N 18.135 18.354 24.557 3.667  -0.357 -0.855 CB   01N 4  
34P C22  C22  C 0 1 N N N 19.501 19.052 24.639 5.186  -0.283 -0.691 CG   01N 5  
34P C23  C23  C 0 1 N N N 19.843 19.389 26.099 5.673  -1.499 0.100  CD1  01N 6  
34P C24  C24  C 0 1 N N N 21.216 20.111 26.221 7.193  -1.425 0.264  CE1  01N 7  
34P C25  C25  C 0 1 N N N 22.367 19.301 25.602 7.855  -1.415 -1.116 CZ   01N 8  
34P C26  C26  C 0 1 N N N 22.043 18.867 24.162 7.367  -0.199 -1.906 CE2  01N 9  
34P C27  C27  C 0 1 N N N 20.647 18.191 24.046 5.848  -0.273 -2.070 CD2  01N 10 
34P N19  N19  N 0 1 N N N 16.238 17.486 23.444 3.314  1.091  1.088  N    01N 11 
34P C20  C20  C 0 1 N N N 15.313 17.019 22.392 2.986  2.169  0.146  C1   01N 12 
34P C30  C30  C 0 1 N N N 14.043 16.329 22.877 3.447  3.488  0.710  C2   01N 13 
34P O32  O32  O 0 1 N N N 13.871 16.216 24.089 3.251  4.620  0.016  O21  01N 14 
34P O31  O31  O 0 1 N N N 13.221 15.933 22.081 3.993  3.526  1.787  O22  01N 15 
34P N15  N15  N 0 1 N N N 18.124 20.271 21.786 0.943  -1.583 0.305  N    PRO 16 
34P C11  C11  C 0 1 N N S 17.828 21.556 21.103 -0.485 -1.862 0.064  CA   PRO 17 
34P C9   C9   C 0 1 N N N 16.392 21.760 20.582 -1.343 -0.826 0.743  C    PRO 18 
34P O10  O10  O 0 1 N N N 15.802 20.857 20.027 -0.947 -0.274 1.747  O    PRO 19 
34P C12  C12  C 0 1 N N N 18.797 21.554 19.959 -0.728 -3.258 0.690  CB   PRO 20 
34P C13  C13  C 0 1 N N N 19.662 20.540 20.089 0.600  -3.986 0.353  CG   PRO 21 
34P C14  C14  C 0 1 N N N 19.364 19.696 21.288 1.651  -2.861 0.471  CD   PRO 22 
34P C1   C1   C 0 1 Y N N 12.372 20.694 22.757 -6.535 1.240  -1.333 C1   02C 23 
34P C2   C2   C 0 1 Y N N 12.008 21.929 23.117 -6.785 0.270  -0.428 C2   02C 24 
34P N3   N3   N 0 1 Y N N 12.702 22.972 22.386 -5.748 -0.020 0.351  N3   02C 25 
34P C4   C4   C 0 1 Y N N 13.518 22.436 21.454 -4.675 0.657  0.132  C4   02C 26 
34P S5   S5   S 0 1 Y N N 13.502 20.688 21.460 -4.919 1.765  -1.145 S5   02C 27 
34P C6   C6   C 0 1 N N N 11.014 22.225 24.108 -8.093 -0.408 -0.314 C6   02C 28 
34P C7   C7   C 0 1 N N N 14.413 23.171 20.491 -3.385 0.495  0.895  C7   02C 29 
34P N8   N8   N 0 1 N N N 15.820 22.940 20.845 -2.551 -0.512 0.234  N8   02C 30 
34P N28  N28  N 0 1 N N N 10.271 21.257 24.604 -9.071 -0.075 -1.111 N28  02C 31 
34P N29  N29  N 0 1 N N N 10.854 23.481 24.480 -8.279 -1.391 0.634  N29  02C 32 
34P H18  H18  H 0 1 N N N 18.066 17.734 22.359 3.368  -1.007 1.177  H13  01N 33 
34P H211 H211 H 0 0 N N N 17.439 18.930 25.185 3.395  -1.314 -1.300 H141 01N 34 
34P H212 H212 H 0 0 N N N 18.272 17.330 24.935 3.331  0.453  -1.503 H142 01N 35 
34P H22  H22  H 0 1 N N N 19.417 19.971 24.041 5.450  0.628  -0.155 H15  01N 36 
34P H231 H231 H 0 0 N N N 19.061 20.050 26.501 5.202  -1.506 1.082  H161 01N 37 
34P H232 H232 H 0 0 N N N 19.884 18.453 26.676 5.410  -2.411 -0.437 H162 01N 38 
34P H241 H241 H 0 0 N N N 21.149 21.076 25.698 7.456  -0.513 0.800  H171 01N 39 
34P H242 H242 H 0 0 N N N 21.434 20.266 27.288 7.540  -2.291 0.827  H172 01N 40 
34P H251 H251 H 0 0 N N N 23.272 19.926 25.588 8.937  -1.362 -0.999 H181 01N 41 
34P H252 H252 H 0 0 N N N 22.536 18.402 26.213 7.591  -2.326 -1.652 H182 01N 42 
34P H261 H261 H 0 0 N N N 22.054 19.759 23.518 7.631  0.713  -1.370 H191 01N 43 
34P H262 H262 H 0 0 N N N 22.808 18.147 23.834 7.839  -0.191 -2.889 H192 01N 44 
34P H271 H271 H 0 0 N N N 20.680 17.237 24.593 5.584  -1.184 -2.606 H201 01N 45 
34P H272 H272 H 0 0 N N N 20.434 18.021 22.980 5.501  0.593  -2.633 H202 01N 46 
34P HN19 HN19 H 0 0 N N N 16.536 16.657 23.918 2.841  1.224  1.969  H5   01N 47 
34P H201 H201 H 0 0 N N N 15.006 17.901 21.810 3.487  1.985  -0.805 H211 01N 48 
34P H202 H202 H 0 0 N N N 15.862 16.297 21.770 1.908  2.198  -0.012 H212 01N 49 
34P HO32 HO32 H 0 0 N N N 13.036 15.793 24.253 3.565  5.441  0.419  HO2  01N 50 
34P H11  H11  H 0 1 N N N 17.925 22.381 21.824 -0.694 -1.884 -1.006 HA   PRO 51 
34P H121 H121 H 0 0 N N N 18.244 21.440 19.015 -0.870 -3.183 1.768  HB2  PRO 52 
34P H122 H122 H 0 0 N N N 19.351 22.504 19.951 -1.576 -3.755 0.219  HB3  PRO 53 
34P H131 H131 H 0 0 N N N 19.600 19.908 19.191 0.800  -4.777 1.075  HG2  PRO 54 
34P H132 H132 H 0 0 N N N 20.675 20.955 20.195 0.575  -4.384 -0.661 HG3  PRO 55 
34P H141 H141 H 0 0 N N N 19.244 18.636 21.021 2.123  -2.898 1.453  HD2  PRO 56 
34P H142 H142 H 0 0 N N N 20.169 19.751 22.036 2.403  -2.973 -0.309 HD3  PRO 57 
34P H1   H1   H 0 1 N N N 11.997 19.798 23.229 -7.239 1.618  -2.059 H1   02C 58 
34P H71  H71  H 0 1 N N N 14.229 22.805 19.470 -2.855 1.446  0.919  H71  02C 59 
34P H72  H72  H 0 1 N N N 14.196 24.248 20.541 -3.604 0.174  1.913  H72  02C 60 
34P HN8  HN8  H 0 1 N N N 16.351 23.666 21.283 -2.868 -0.954 -0.569 HN8  02C 61 
34P HN28 HN28 H 0 0 N N N 9.605  21.598 25.267 -9.930 -0.521 -1.036 HN28 02C 62 
34P H291 H291 H 0 0 N N N 10.155 23.717 25.155 -7.551 -1.638 1.226  H291 02C 63 
34P H292 H292 H 0 0 N N N 11.432 24.196 24.087 -9.138 -1.836 0.709  H292 02C 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 N 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              12.01 "O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3"                                                                                                                           
34P InChI            InChI                1.03  "InChI=1S/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" 
34P InChIKey         InChI                1.03  MIEXIWNUQBMNML-ZBFHGGJFSA-N                                                                                                                                                              
34P SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1"                                                                                                                       
34P SMILES           CACTVS               3.385 "NC(=N)c1csc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)n1"                                                                                                                           
34P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N"                                                                                                                 
34P SMILES           "OpenEye OEToolkits" 1.7.5 "c1c(nc(s1)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)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              12.01 "N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide"                                        
34P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "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" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
34P "Create component"         2006-01-06 RCSB 
34P "Modify subcomponent list" 2011-02-24 RCSB 
34P "Modify descriptor"        2011-06-04 RCSB 
34P "Modify descriptor"        2012-01-05 RCSB 
# 
