data_P1C
# 
_chem_comp.id                                    P1C 
_chem_comp.name                                  DEACETOXYCEPHALOSPORIN-C 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-17 
_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                        357.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P1C 
_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        1UOG 
_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 
P1C C1   C1   C 0 1 N N N 0.687  9.332  50.346 0.305  0.775  -7.233 C1   P1C 1  
P1C C2   C2   C 0 1 N N R 0.377  9.996  51.692 -0.170 -0.121 -6.119 C2   P1C 2  
P1C C3   C3   C 0 1 N N N 0.942  11.441 51.802 0.305  0.437  -4.777 C3   P1C 3  
P1C C4   C4   C 0 1 N N N 0.902  11.996 53.256 -0.177 -0.472 -3.646 C4   P1C 4  
P1C C7   C7   C 0 1 N N N 2.114  12.830 53.741 0.297  0.086  -2.303 C7   P1C 5  
P1C C10  C10  C 0 1 N N N 1.921  14.325 54.077 -0.177 -0.810 -1.189 C10  P1C 6  
P1C N11  N11  N 0 1 N N N 3.092  14.998 54.383 0.124  -0.513 0.090  N11  P1C 7  
P1C C12  C12  C 0 1 N N R 4.030  14.194 55.272 -0.338 -1.385 1.173  C12  P1C 8  
P1C C13  C13  C 0 1 N N N 4.591  14.725 56.551 -1.280 -0.722 2.150  C13  P1C 9  
P1C N14  N14  N 0 1 N N N -1.056 10.102 51.941 -1.637 -0.182 -6.132 N14  P1C 10 
P1C O15  O15  O 0 1 N N N 0.779  14.790 54.062 -0.832 -1.799 -1.444 O15  P1C 11 
P1C C16  C16  C 0 1 N N R 5.528  14.049 54.952 0.573  -1.414 2.388  C16  P1C 12 
P1C O18  O18  O 0 1 N N N 4.012  15.174 57.539 -2.468 -0.484 2.101  O18  P1C 13 
P1C O19  O19  O 0 1 N N N 0.029  9.497  49.369 -0.383 1.696  -7.603 O19  P1C 14 
P1C O20  O20  O 0 1 N N N 1.812  8.733  50.097 1.493  0.550  -7.815 O20  P1C 15 
P1C N29  N29  N 0 1 N N N 5.989  14.507 56.304 -0.363 -0.489 3.081  N29  P1C 16 
P1C C30  C30  C 0 1 N N N 6.719  15.715 56.401 -0.095 0.296  4.210  C30  P1C 17 
P1C C31  C31  C 0 1 N N N 6.689  16.244 57.618 -1.199 0.892  4.983  C31  P1C 18 
P1C C32  C32  C 0 1 N N N 7.383  16.303 55.388 1.165  0.497  4.575  C32  P1C 19 
P1C C33  C33  C 0 1 N N N 8.121  17.591 55.487 1.376  1.393  5.768  C33  P1C 20 
P1C C37  C37  C 0 1 N N N 7.554  15.810 53.991 2.398  -0.053 3.940  C37  P1C 21 
P1C O42  O42  O 0 1 N N N 6.022  15.624 58.589 -0.932 1.646  6.068  O42  P1C 22 
P1C O43  O43  O 0 1 N N N 7.240  17.297 57.869 -2.350 0.704  4.643  O43  P1C 23 
P1C S    S    S 0 1 N N N 6.149  14.883 53.457 2.155  -0.525 2.221  S    P1C 24 
P1C H2   H2   H 0 1 N N N 0.860  9.338  52.429 0.236  -1.122 -6.260 H2   P1C 25 
P1C H3C1 1H3C H 0 0 N N N 1.986  11.437 51.456 -0.101 1.439  -4.635 H3C1 P1C 26 
P1C H3C2 2H3C H 0 0 N N N 0.308  12.092 51.182 1.394  0.483  -4.767 H3C2 P1C 27 
P1C H4C1 1H4C H 0 0 N N N 0.009  12.634 53.340 0.229  -1.474 -3.787 H4C1 P1C 28 
P1C H4C2 2H4C H 0 0 N N N 0.906  11.101 53.896 -1.266 -0.518 -3.655 H4C2 P1C 29 
P1C H7C1 1H7C H 0 0 N N N 2.494  12.344 54.652 -0.109 1.087  -2.162 H7C1 P1C 30 
P1C H7C2 2H7C H 0 0 N N N 2.784  12.845 52.869 1.386  0.131  -2.293 H7C2 P1C 31 
P1C H11  H11  H 0 1 N N N 3.299  15.914 54.055 0.647  0.277  0.294  H11  P1C 32 
P1C H12  H12  H 0 1 N N N 3.283  13.389 55.207 -0.662 -2.367 0.830  H12  P1C 33 
P1C H141 1H14 H 0 0 N N N -1.463 9.159  52.012 -1.968 0.761  -5.999 H141 P1C 34 
P1C H142 2H14 H 0 0 N N N -1.214 10.611 52.822 -1.908 -0.455 -7.065 H142 P1C 35 
P1C H16  H16  H 0 1 N N N 5.900  13.068 54.622 0.671  -2.394 2.853  H16  P1C 36 
P1C H20  H20  H 0 1 N N N 2.004  8.321  49.262 1.798  1.125  -8.530 H20  P1C 37 
P1C H331 1H33 H 0 0 N N N 7.403  18.422 55.551 2.444  1.483  5.970  H331 P1C 38 
P1C H332 2H33 H 0 0 N N N 8.753  17.583 56.387 0.962  2.380  5.559  H332 P1C 39 
P1C H333 3H33 H 0 0 N N N 8.753  17.721 54.596 0.876  0.966  6.637  H333 P1C 40 
P1C H371 1H37 H 0 0 N N N 8.445  15.167 53.945 3.193  0.689  3.992  H371 P1C 41 
P1C H372 2H37 H 0 0 N N N 7.666  16.681 53.328 2.704  -0.933 4.506  H372 P1C 42 
P1C H421 1H42 H 0 0 N N N 6.000  16.002 59.460 -1.656 2.037  6.576  H421 P1C 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 
P1C C1  C2   SING N N 1  
P1C C1  O19  DOUB N N 2  
P1C C1  O20  SING N N 3  
P1C C2  C3   SING N N 4  
P1C C2  N14  SING N N 5  
P1C C2  H2   SING N N 6  
P1C C3  C4   SING N N 7  
P1C C3  H3C1 SING N N 8  
P1C C3  H3C2 SING N N 9  
P1C C4  C7   SING N N 10 
P1C C4  H4C1 SING N N 11 
P1C C4  H4C2 SING N N 12 
P1C C7  C10  SING N N 13 
P1C C7  H7C1 SING N N 14 
P1C C7  H7C2 SING N N 15 
P1C C10 N11  SING N N 16 
P1C C10 O15  DOUB N N 17 
P1C N11 C12  SING N N 18 
P1C N11 H11  SING N N 19 
P1C C12 C13  SING N N 20 
P1C C12 C16  SING N N 21 
P1C C12 H12  SING N N 22 
P1C C13 O18  DOUB N N 23 
P1C C13 N29  SING N N 24 
P1C N14 H141 SING N N 25 
P1C N14 H142 SING N N 26 
P1C C16 N29  SING N N 27 
P1C C16 S    SING N N 28 
P1C C16 H16  SING N N 29 
P1C O20 H20  SING N N 30 
P1C N29 C30  SING N N 31 
P1C C30 C31  SING N N 32 
P1C C30 C32  DOUB N N 33 
P1C C31 O42  SING N N 34 
P1C C31 O43  DOUB N N 35 
P1C C32 C33  SING N N 36 
P1C C32 C37  SING N N 37 
P1C C33 H331 SING N N 38 
P1C C33 H332 SING N N 39 
P1C C33 H333 SING N N 40 
P1C C37 S    SING N N 41 
P1C C37 H371 SING N N 42 
P1C C37 H372 SING N N 43 
P1C O42 H421 SING N N 44 
# 
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 
P1C SMILES           ACDLabs              10.04 O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O                                                                                                                            
P1C InChI            InChI                1.02b InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1/f/h16,20,22H 
P1C InChIKey         InChI                1.02b NNQIJOYQWYKBOW-RPIFATOEDE                                                                                                                                                
P1C SMILES_CANONICAL CACTVS               3.341 CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O                                                                                                             
P1C SMILES           CACTVS               3.341 CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O                                                                                                                 
P1C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O                                                                                                            
P1C SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=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 
P1C "SYSTEMATIC NAME" ACDLabs              10.04 "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"       
P1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R,7R)-7-[[(5R)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" 
# 
