data_NPK
# 
_chem_comp.id                                    NPK 
_chem_comp.name                                  "5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N3 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-15 
_chem_comp.pdbx_modified_date                    2011-12-23 
_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                        481.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPK 
_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        3VHM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NPK N1   N1   N 0  1 N N N -12.066 11.194 -4.955 0.263  0.398  -0.376 N1   NPK 1  
NPK S1   S1   S 0  1 N N N -10.124 10.520 -8.000 3.740  1.960  0.183  S1   NPK 2  
NPK C2   C2   C 0  1 N N R -9.171  11.121 -6.638 3.706  0.126  0.050  C2   NPK 3  
NPK N2   N2   N 0  1 N N N -10.213 12.081 -5.019 1.750  -1.285 -0.413 N2   NPK 4  
NPK C3   C3   C 0  1 N N N -11.417 12.351 -4.862 0.494  -0.901 -0.145 C3   NPK 5  
NPK O3   O3   O 0  1 N N N -11.897 13.494 -4.719 -0.357 -1.663 0.270  O3   NPK 6  
NPK C4   C4   C 0  1 N N S -9.889  10.723 -5.364 2.514  -0.123 -0.894 C4   NPK 7  
NPK C5   C5   C 0  1 N N R -11.269 10.123 -5.599 1.499  1.026  -0.869 C5   NPK 8  
NPK C6   C6   C 0  1 N N N -11.571 10.049 -7.106 1.914  2.155  0.094  C6   NPK 9  
NPK C7   C7   C 0  1 N N N -7.762  10.627 -6.719 5.005  -0.397 -0.566 C7   NPK 10 
NPK C8   C8   C 0  1 N N N -6.867  11.703 -7.203 6.168  -0.129 0.391  C8   NPK 11 
NPK C9   C9   C 0  1 N N N -5.681  10.881 -7.379 7.467  -0.652 -0.225 C9   NPK 12 
NPK C10  C10  C 0  1 N N N -4.548  11.062 -7.992 8.630  -0.384 0.732  C10  NPK 13 
NPK C11  C11  C 0  1 N N N -3.892  9.766  -7.750 9.910  -0.899 0.125  C11  NPK 14 
NPK O11  O11  O 0  1 N N N -3.341  9.164  -8.658 9.893  -1.426 -0.962 O11  NPK 15 
NPK O12  O12  O 0  1 N N N -3.944  9.236  -6.596 11.068 -0.772 0.792  O12  NPK 16 
NPK C30  C30  C 0  1 N N N -13.297 11.044 -4.426 -0.915 1.028  -0.192 C30  NPK 17 
NPK O31  O31  O 0  1 N N N -13.978 11.902 -3.888 -1.013 2.214  -0.435 O31  NPK 18 
NPK O32  O32  O 0  1 N N N -13.956 9.794  -4.607 -1.981 0.342  0.261  O32  NPK 19 
NPK C33  C33  C 0  1 N N R -14.356 9.008  -3.529 -3.216 1.085  0.435  C33  NPK 20 
NPK C34  C34  C 0  1 N N N -15.429 8.004  -4.035 -3.273 1.655  1.854  C34  NPK 21 
NPK C35  C35  C 0  1 Y N N -14.584 9.434  -2.095 -4.390 0.166  0.216  C35  NPK 22 
NPK C36  C36  C 0  1 Y N N -13.492 8.985  -1.360 -4.228 -1.202 0.340  C36  NPK 23 
NPK C37  C37  C 0  1 Y N N -13.477 9.136  0.002  -5.306 -2.049 0.140  C37  NPK 24 
NPK C38  C38  C 0  1 Y N N -14.634 9.727  0.683  -6.552 -1.519 -0.186 C38  NPK 25 
NPK C39  C39  C 0  1 Y N N -15.771 10.159 0.038  -6.707 -0.148 -0.308 C39  NPK 26 
NPK C40  C40  C 0  1 Y N N -15.797 10.005 -1.367 -5.628 0.692  -0.102 C40  NPK 27 
NPK N40  N40  N 1  1 N N N -16.959 10.533 -1.997 -5.798 2.157  -0.229 N40  NPK 28 
NPK O44  O44  O 0  1 N N N -12.482 8.792  0.892  -5.412 -3.408 0.200  O44  NPK 29 
NPK C45  C45  C 0  1 N N N -12.982 9.132  2.208  -6.821 -3.680 0.309  C45  NPK 30 
NPK O46  O46  O 0  1 N N N -14.314 9.732  2.005  -7.438 -2.547 -0.331 O46  NPK 31 
NPK O54  O54  O 0  1 N N N -17.373 10.212 -3.109 -6.904 2.627  -0.423 O54  NPK 32 
NPK O55  O55  O -1 1 N N N -17.524 11.450 -1.393 -4.831 2.891  -0.138 O55  NPK 33 
NPK H2   H2   H 0  1 N N N -9.175  12.218 -6.722 3.529  -0.329 1.025  H2   NPK 34 
NPK HN2  HN2  H 0  1 N N N -9.503  12.776 -4.910 2.099  -2.183 -0.306 HN2  NPK 35 
NPK H4   H4   H 0  1 N N N -9.269  10.174 -4.640 2.868  -0.299 -1.910 H4   NPK 36 
NPK H5   H5   H 0  1 N N N -11.388 9.147  -5.107 1.348  1.418  -1.875 H5   NPK 37 
NPK H6   H6   H 0  1 N N N -12.396 10.733 -7.352 1.461  2.011  1.076  H6   NPK 38 
NPK H6A  H6A  H 0  1 N N N -11.854 9.021  -7.376 1.648  3.129  -0.316 H6A  NPK 39 
NPK H7   H7   H 0  1 N N N -7.433  10.303 -5.721 4.918  -1.469 -0.741 H7   NPK 40 
NPK H7A  H7A  H 0  1 N N N -7.715  9.776  -7.414 5.189  0.112  -1.512 H7A  NPK 41 
NPK H8   H8   H 0  1 N N N -7.215  12.147 -8.147 6.255  0.944  0.566  H8   NPK 42 
NPK H8A  H8A  H 0  1 N N N -6.722  12.497 -6.456 5.985  -0.637 1.338  H8A  NPK 43 
NPK H9   H9   H 0  1 N N N -5.374  10.659 -6.346 7.380  -1.724 -0.400 H9   NPK 44 
NPK H9A  H9A  H 0  1 N N N -6.076  9.968  -7.848 7.651  -0.143 -1.171 H9A  NPK 45 
NPK H10  H10  H 0  1 N N N -4.694  11.247 -9.066 8.717  0.689  0.907  H10  NPK 46 
NPK H10A H10A H 0  0 N N N -3.978  11.893 -7.551 8.446  -0.892 1.679  H10A NPK 47 
NPK HO12 HO12 H 0  0 N N N -3.514  8.389  -6.616 11.862 -1.117 0.362  HO12 NPK 48 
NPK H33  H33  H 0  1 N N N -13.493 8.336  -3.410 -3.254 1.901  -0.286 H33  NPK 49 
NPK H34  H34  H 0  1 N N N -15.762 7.370  -3.200 -3.234 0.839  2.575  H34  NPK 50 
NPK H34A H34A H 0  0 N N N -16.289 8.559  -4.439 -2.424 2.320  2.012  H34A NPK 51 
NPK H34B H34B H 0  0 N N N -14.996 7.372  -4.825 -4.200 2.212  1.985  H34B NPK 52 
NPK H36  H36  H 0  1 N N N -12.657 8.518  -1.862 -3.260 -1.610 0.593  H36  NPK 53 
NPK H39  H39  H 0  1 N N N -16.600 10.593 0.577  -7.672 0.266  -0.561 H39  NPK 54 
NPK H45  H45  H 0  1 N N N -13.063 8.228  2.830  -7.076 -4.601 -0.215 H45  NPK 55 
NPK H45A H45A H 0  0 N N N -12.310 9.854  2.696  -7.121 -3.738 1.355  H45A NPK 56 
# 
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 
NPK N1  C3   SING N N 1  
NPK N1  C5   SING N N 2  
NPK N1  C30  SING N N 3  
NPK S1  C2   SING N N 4  
NPK S1  C6   SING N N 5  
NPK C2  C4   SING N N 6  
NPK C2  C7   SING N N 7  
NPK N2  C3   SING N N 8  
NPK N2  C4   SING N N 9  
NPK C3  O3   DOUB N N 10 
NPK C4  C5   SING N N 11 
NPK C5  C6   SING N N 12 
NPK C7  C8   SING N N 13 
NPK C8  C9   SING N N 14 
NPK C9  C10  SING N N 15 
NPK C10 C11  SING N N 16 
NPK C11 O11  DOUB N N 17 
NPK C11 O12  SING N N 18 
NPK C30 O31  DOUB N N 19 
NPK C30 O32  SING N N 20 
NPK O32 C33  SING N N 21 
NPK C33 C34  SING N N 22 
NPK C33 C35  SING N N 23 
NPK C35 C36  DOUB Y N 24 
NPK C35 C40  SING Y N 25 
NPK C36 C37  SING Y N 26 
NPK C37 C38  DOUB Y N 27 
NPK C37 O44  SING N N 28 
NPK C38 C39  SING Y N 29 
NPK C38 O46  SING N N 30 
NPK C39 C40  DOUB Y N 31 
NPK C40 N40  SING N N 32 
NPK N40 O54  DOUB N N 33 
NPK N40 O55  SING N N 34 
NPK O44 C45  SING N N 35 
NPK C45 O46  SING N N 36 
NPK C2  H2   SING N N 37 
NPK N2  HN2  SING N N 38 
NPK C4  H4   SING N N 39 
NPK C5  H5   SING N N 40 
NPK C6  H6   SING N N 41 
NPK C6  H6A  SING N N 42 
NPK C7  H7   SING N N 43 
NPK C7  H7A  SING N N 44 
NPK C8  H8   SING N N 45 
NPK C8  H8A  SING N N 46 
NPK C9  H9   SING N N 47 
NPK C9  H9A  SING N N 48 
NPK C10 H10  SING N N 49 
NPK C10 H10A SING N N 50 
NPK O12 HO12 SING N N 51 
NPK C33 H33  SING N N 52 
NPK C34 H34  SING N N 53 
NPK C34 H34A SING N N 54 
NPK C34 H34B SING N N 55 
NPK C36 H36  SING N N 56 
NPK C39 H39  SING N N 57 
NPK C45 H45  SING N N 58 
NPK C45 H45A SING N N 59 
# 
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 
NPK SMILES           ACDLabs              12.01 "[O-][N+](=O)c1cc4OCOc4cc1C(OC(=O)N2C(=O)NC3C(SCC23)CCCCC(=O)O)C"                                                                                                                                       
NPK InChI            InChI                1.03  "InChI=1S/C20H23N3O9S/c1-10(11-6-14-15(31-9-30-14)7-12(11)23(28)29)32-20(27)22-13-8-33-16(18(13)21-19(22)26)4-2-3-5-17(24)25/h6-7,10,13,16,18H,2-5,8-9H2,1H3,(H,21,26)(H,24,25)/t10-,13+,16-,18+/m1/s1" 
NPK InChIKey         InChI                1.03  MVOCLTWEOIJKEV-JTWAPGJUSA-N                                                                                                                                                                             
NPK SMILES_CANONICAL CACTVS               3.370 "C[C@@H](OC(=O)N1[C@H]2CS[C@H](CCCCC(O)=O)[C@H]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O"                                                                                                                        
NPK SMILES           CACTVS               3.370 "C[CH](OC(=O)N1[CH]2CS[CH](CCCCC(O)=O)[CH]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O"                                                                                                                             
NPK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3[C@H]4CS[C@@H]([C@H]4NC3=O)CCCCC(=O)O"                                                                                                                      
NPK SMILES           "OpenEye OEToolkits" 1.7.6 "CC(c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3C4CSC(C4NC3=O)CCCCC(=O)O"                                                                                                                                       
# 
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 
NPK "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid"                     
NPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3aR,6R,6aS)-3-[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic 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 
NPK "Create component" 2011-12-15 PDBJ 
# 
