data_PN1
# 
_chem_comp.id                                    PN1 
_chem_comp.name                                  "(2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        349.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PN1 
_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        1UNB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PN1 C8   C8   C 0 1 Y N N -0.998 16.214 50.095 -2.422 1.289  -3.956 C8   PN1 1  
PN1 C5   C5   C 0 1 Y N N 0.463  14.695 51.471 -0.192 0.512  -3.559 C5   PN1 2  
PN1 C6   C6   C 0 1 N N N 7.410  15.444 55.383 0.087  1.284  2.982  C6   PN1 3  
PN1 N1   N1   N 0 1 N N N 3.394  13.925 53.797 1.168  -0.091 -0.667 N1   PN1 4  
PN1 C2   C2   C 0 1 N N N 6.721  16.796 57.328 -1.481 -0.577 3.585  C2   PN1 5  
PN1 N3   N3   N 0 1 N N N 5.207  15.384 56.243 0.421  -1.054 2.164  N3   PN1 6  
PN1 C4   C4   C 0 1 N N S 1.834  14.238 51.972 1.187  0.738  -2.997 C4   PN1 7  
PN1 C1   C1   C 0 1 N N N 8.064  14.638 56.511 0.513  1.203  4.450  C1   PN1 8  
PN1 C3   C3   C 0 1 N N N 2.171  14.427 53.453 1.485  -0.312 -1.958 C3   PN1 9  
PN1 C7   C7   C 0 1 Y N N 0.294  15.993 50.654 -1.156 1.496  -3.440 C7   PN1 10 
PN1 C9   C9   C 0 1 Y N N -2.044 15.217 50.283 -2.724 0.098  -4.589 C9   PN1 11 
PN1 C10  C10  C 0 1 Y N N -1.902 13.874 51.037 -1.760 -0.885 -4.708 C10  PN1 12 
PN1 C11  C11  C 0 1 Y N N -0.682 13.725 51.702 -0.492 -0.676 -4.197 C11  PN1 13 
PN1 C12  C12  C 0 1 N N S 6.307  16.275 55.986 -0.578 -0.036 2.507  C12  PN1 14 
PN1 C13  C13  C 0 1 N N R 5.393  14.148 55.439 1.743  -0.540 1.732  C13  PN1 15 
PN1 C14  C14  C 0 1 N N R 3.888  14.201 55.114 1.458  -1.112 0.342  C14  PN1 16 
PN1 C15  C15  C 0 1 N N N 3.962  15.596 55.619 0.221  -1.731 0.959  C15  PN1 17 
PN1 C16  C16  C 0 1 N N N 8.399  16.301 54.603 -0.817 2.492  2.731  C16  PN1 18 
PN1 N2   N2   N 0 1 N N N 1.699  12.713 52.005 2.177  0.651  -4.079 N2   PN1 19 
PN1 O1   O1   O 0 1 N N N 6.252  16.330 58.360 -1.063 -1.398 4.367  O1   PN1 20 
PN1 O2   O2   O 0 1 N N N 7.611  17.764 57.403 -2.749 -0.146 3.677  O2   PN1 21 
PN1 O3   O3   O 0 1 N N N 1.341  14.955 54.211 2.009  -1.355 -2.284 O3   PN1 22 
PN1 O4   O4   O 0 1 N N N 3.197  16.575 55.522 -0.612 -2.519 0.566  O4   PN1 23 
PN1 S1   S1   S 0 1 N N N 6.715  14.426 54.213 1.548  1.283  1.849  S1   PN1 24 
PN1 H8   H8   H 0 1 N N N -1.197 17.100 49.545 -3.175 2.057  -3.863 H8   PN1 25 
PN1 H1   H1   H 0 1 N N N 3.926  13.384 53.153 0.749  0.743  -0.406 H1   PN1 26 
PN1 H4   H4   H 0 1 N N N 2.557  14.781 51.346 1.236  1.726  -2.539 H4   PN1 27 
PN1 H1C1 1H1C H 0 0 N N N 7.283  14.188 57.141 1.048  2.112  4.724  H1C1 PN1 28 
PN1 H1C2 2H1C H 0 0 N N N 8.689  13.843 56.078 -0.370 1.097  5.079  H1C2 PN1 29 
PN1 H1C3 3H1C H 0 0 N N N 8.689  15.305 57.123 1.165  0.341  4.591  H1C3 PN1 30 
PN1 H7   H7   H 0 1 N N N 1.092  16.680 50.517 -0.920 2.426  -2.945 H7   PN1 31 
PN1 H9   H9   H 0 1 N N N -2.994 15.433 49.862 -3.713 -0.063 -4.991 H9   PN1 32 
PN1 H10  H10  H 0 1 N N N -2.662 13.133 51.048 -1.996 -1.815 -5.203 H10  PN1 33 
PN1 H11  H11  H 0 1 N N N -0.553 12.919 52.381 0.260  -1.444 -4.290 H11  PN1 34 
PN1 H12  H12  H 0 1 N N N 6.061  17.104 55.306 -1.175 0.186  1.622  H12  PN1 35 
PN1 H13  H13  H 0 1 N N N 5.758  13.164 55.769 2.617  -0.944 2.245  H13  PN1 36 
PN1 H14  H14  H 0 1 N N N 3.175  13.457 55.499 2.194  -1.843 0.009  H14  PN1 37 
PN1 H161 1H16 H 0 0 N N N 9.095  15.650 54.054 -0.287 3.406  3.000  H161 PN1 38 
PN1 H162 2H16 H 0 0 N N N 7.852  16.936 53.891 -1.092 2.528  1.677  H162 PN1 39 
PN1 H163 3H16 H 0 0 N N N 8.964  16.936 55.301 -1.718 2.403  3.339  H163 PN1 40 
PN1 H2N1 1H2N H 0 0 N N N 0.701  12.456 52.011 2.096  -0.274 -4.472 H2N1 PN1 41 
PN1 H2N2 2H2N H 0 0 N N N 2.152  12.310 51.173 1.880  1.296  -4.796 H2N2 PN1 42 
PN1 H2   H2   H 0 1 N N N 7.873  18.094 58.254 -3.328 -0.493 4.369  H2   PN1 43 
# 
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 
PN1 C8  C7   DOUB Y N 1  
PN1 C8  C9   SING Y N 2  
PN1 C8  H8   SING N N 3  
PN1 C5  C4   SING N N 4  
PN1 C5  C7   SING Y N 5  
PN1 C5  C11  DOUB Y N 6  
PN1 C6  C1   SING N N 7  
PN1 C6  C12  SING N N 8  
PN1 C6  C16  SING N N 9  
PN1 C6  S1   SING N N 10 
PN1 N1  C3   SING N N 11 
PN1 N1  C14  SING N N 12 
PN1 N1  H1   SING N N 13 
PN1 C2  C12  SING N N 14 
PN1 C2  O1   DOUB N N 15 
PN1 C2  O2   SING N N 16 
PN1 N3  C12  SING N N 17 
PN1 N3  C13  SING N N 18 
PN1 N3  C15  SING N N 19 
PN1 C4  C3   SING N N 20 
PN1 C4  N2   SING N N 21 
PN1 C4  H4   SING N N 22 
PN1 C1  H1C1 SING N N 23 
PN1 C1  H1C2 SING N N 24 
PN1 C1  H1C3 SING N N 25 
PN1 C3  O3   DOUB N N 26 
PN1 C7  H7   SING N N 27 
PN1 C9  C10  DOUB Y N 28 
PN1 C9  H9   SING N N 29 
PN1 C10 C11  SING Y N 30 
PN1 C10 H10  SING N N 31 
PN1 C11 H11  SING N N 32 
PN1 C12 H12  SING N N 33 
PN1 C13 C14  SING N N 34 
PN1 C13 S1   SING N N 35 
PN1 C13 H13  SING N N 36 
PN1 C14 C15  SING N N 37 
PN1 C14 H14  SING N N 38 
PN1 C15 O4   DOUB N N 39 
PN1 C16 H161 SING N N 40 
PN1 C16 H162 SING N N 41 
PN1 C16 H163 SING N N 42 
PN1 N2  H2N1 SING N N 43 
PN1 N2  H2N2 SING N N 44 
PN1 O2  H2   SING N N 45 
# 
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 
PN1 SMILES           ACDLabs              10.04 "O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C"                                                                                                                  
PN1 SMILES_CANONICAL CACTVS               3.341 "CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O"                                                                                                
PN1 SMILES           CACTVS               3.341 "CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O"                                                                                                      
PN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](c3ccccc3)N)C(=O)O)C"                                                                                              
PN1 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C"                                                                                                                
PN1 InChI            InChI                1.03  "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1" 
PN1 InChIKey         InChI                1.03  AVKUERGKIZMTKX-BBGACYKPSA-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 
PN1 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"    
PN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,5R,6R)-6-[[(2S)-2-amino-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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 
PN1 "Create component"  2003-09-09 EBI  
PN1 "Modify descriptor" 2011-06-04 RCSB 
# 
