data_HJ2
# 
_chem_comp.id                                    HJ2 
_chem_comp.name                                  "(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 N3 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-14 
_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                        389.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HJ2 
_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        3BEC 
_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 
HJ2 C7   C7   C 0 1 N N R 43.234 7.139  28.289 1.400  -0.557 0.034  C7   HJ2 1  
HJ2 H7   H7   H 0 1 N N N 42.517 6.694  27.584 1.234  -1.416 -0.614 H7   HJ2 2  
HJ2 C6   C6   C 0 1 N N R 44.300 6.160  28.726 2.602  0.241  -0.475 C6   HJ2 3  
HJ2 S1   S1   S 0 1 N N N 44.911 6.588  30.268 2.892  1.683  0.602  S1   HJ2 4  
HJ2 C2   C2   C 0 1 N N N 44.512 5.335  31.333 4.414  2.366  -0.122 C2   HJ2 5  
HJ2 N5   N5   N 0 1 N N N 43.711 4.829  28.797 3.814  -0.590 -0.422 N5   HJ2 6  
HJ2 C4   C4   C 0 1 N N N 44.551 3.862  29.486 5.076  -0.018 -0.514 C4   HJ2 7  
HJ2 C13  C13  C 0 1 N N N 44.919 2.615  28.735 6.194  -0.939 -0.789 C13  HJ2 8  
HJ2 O14  O14  O 0 1 N N N 44.229 1.586  28.905 5.980  -2.269 -0.819 O14  HJ2 9  
HJ2 O15  O15  O 0 1 N N N 45.898 2.650  27.958 7.309  -0.499 -0.988 O15  HJ2 10 
HJ2 C3   C3   C 0 1 N N N 44.919 4.066  30.646 5.385  1.251  -0.385 C3   HJ2 11 
HJ2 N2   N2   N 0 1 N N N 43.891 8.264  27.609 0.210  0.297  0.029  N2   HJ2 12 
HJ2 H6   H6   H 0 1 N N N 45.127 6.178  28.001 2.422  0.572  -1.498 H6   HJ2 13 
HJ2 H2   H2   H 0 1 N N N 45.049 5.450  32.286 4.176  2.870  -1.059 H2   HJ2 14 
HJ2 HN5  HN5  H 0 1 N N N 42.844 4.897  29.291 3.731  -1.551 -0.322 HN5  HJ2 15 
HJ2 C81  C81  C 0 1 N N N 45.787 3.028  31.380 6.840  1.622  -0.510 C81  HJ2 16 
HJ2 H4   H4   H 0 1 N N N 43.438 5.337  31.571 4.858  3.079  0.572  H4   HJ2 17 
HJ2 H5   H5   H 0 1 N N N 44.862 8.210  27.378 0.303  1.261  0.089  H5   HJ2 18 
HJ2 C9   C9   C 0 1 N N N 43.121 9.469  27.269 -1.016 -0.256 -0.060 C9   HJ2 19 
HJ2 C10  C10  C 0 1 N N N 42.671 10.173 28.562 -2.241 0.622  -0.065 C10  HJ2 20 
HJ2 O5   O5   O 0 1 N N N 43.939 10.357 26.503 -1.133 -1.461 -0.135 O5   HJ2 21 
HJ2 C11  C11  C 0 1 N N N 42.303 9.116  29.620 -3.493 -0.250 -0.174 C11  HJ2 22 
HJ2 H61  H61  H 0 1 N N N 43.490 10.802 28.941 -2.279 1.198  0.859  H61  HJ2 23 
HJ2 H71  H71  H 0 1 N N N 41.794 10.802 28.351 -2.197 1.301  -0.916 H71  HJ2 24 
HJ2 C12  C12  C 0 1 N N N 42.508 9.705  31.028 -4.736 0.641  -0.180 C12  HJ2 25 
HJ2 H8   H8   H 0 1 N N N 41.250 8.823  29.495 -3.455 -0.827 -1.098 H8   HJ2 26 
HJ2 H9   H9   H 0 1 N N N 42.947 8.233  29.495 -3.537 -0.930 0.677  H9   HJ2 27 
HJ2 C131 C131 C 0 0 N N N 42.657 8.561  32.048 -5.989 -0.231 -0.288 C131 HJ2 28 
HJ2 H10  H10  H 0 1 N N N 43.417 10.325 31.037 -4.774 1.218  0.744  H10  HJ2 29 
HJ2 H11  H11  H 0 1 N N N 41.639 10.324 31.296 -4.692 1.321  -1.031 H11  HJ2 30 
HJ2 C14  C14  C 0 1 N N S 42.583 9.132  33.476 -7.232 0.660  -0.294 C14  HJ2 31 
HJ2 H12  H12  H 0 1 N N N 41.846 7.832  31.902 -5.951 -0.808 -1.213 H12  HJ2 32 
HJ2 H13  H13  H 0 1 N N N 43.628 8.064  31.902 -6.033 -0.911 0.562  H13  HJ2 33 
HJ2 C15  C15  C 0 1 N N N 42.530 7.975  34.490 -8.457 -0.187 -0.524 C15  HJ2 34 
HJ2 N3   N3   N 0 1 N N N 43.771 9.958  33.736 -7.348 1.347  0.999  N3   HJ2 35 
HJ2 H14  H14  H 0 1 N N N 41.678 9.749  33.577 -7.146 1.399  -1.091 H14  HJ2 36 
HJ2 O6   O6   O 0 1 N N N 41.327 7.226  34.296 -8.776 -0.583 -1.767 O6   HJ2 37 
HJ2 O7   O7   O 0 1 N N N 43.660 7.120  34.296 -9.152 -0.511 0.410  O7   HJ2 38 
HJ2 H15  H15  H 0 1 N N N 45.994 2.182  30.708 6.953  2.698  -0.383 H15  HJ2 39 
HJ2 H16  H16  H 0 1 N N N 46.735 3.494  31.686 7.415  1.103  0.257  H16  HJ2 40 
HJ2 H17  H17  H 0 1 N N N 45.252 2.667  32.270 7.205  1.333  -1.496 H17  HJ2 41 
HJ2 H18  H18  H 0 1 N N N 44.242 10.146 32.874 -8.125 1.991  0.998  H18  HJ2 42 
HJ2 H19  H19  H 0 1 N N N 43.491 10.821 34.157 -7.429 0.684  1.755  H19  HJ2 43 
HJ2 H20  H20  H 0 1 N N N 41.545 6.327  34.081 -9.571 -1.125 -1.865 H20  HJ2 44 
HJ2 H21  H21  H 0 1 N N N 44.570 0.883  28.365 6.744  -2.833 -1.003 H21  HJ2 45 
HJ2 C8   C8   C 0 1 N N N 42.469 7.584  29.549 1.671  -1.032 1.439  C8   HJ2 46 
HJ2 O4   O4   O 0 1 N N N 42.030 6.432  30.273 2.720  -1.832 1.686  O4   HJ2 47 
HJ2 O9   O9   O 0 1 N N N 43.332 8.368  30.378 0.945  -0.692 2.342  O9   HJ2 48 
HJ2 H22  H22  H 0 1 N N N 42.408 6.442  31.144 2.853  -2.111 2.602  H22  HJ2 49 
# 
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 
HJ2 C7   H7   SING N N 1  
HJ2 C7   C6   SING N N 2  
HJ2 C7   N2   SING N N 3  
HJ2 C7   C8   SING N N 4  
HJ2 C6   S1   SING N N 5  
HJ2 C6   N5   SING N N 6  
HJ2 C6   H6   SING N N 7  
HJ2 S1   C2   SING N N 8  
HJ2 C2   C3   SING N N 9  
HJ2 C2   H2   SING N N 10 
HJ2 C2   H4   SING N N 11 
HJ2 N5   C4   SING N N 12 
HJ2 N5   HN5  SING N N 13 
HJ2 C4   C13  SING N N 14 
HJ2 C4   C3   DOUB N N 15 
HJ2 C13  O14  SING N N 16 
HJ2 C13  O15  DOUB N N 17 
HJ2 O14  H21  SING N N 18 
HJ2 C3   C81  SING N N 19 
HJ2 N2   H5   SING N N 20 
HJ2 N2   C9   SING N N 21 
HJ2 C81  H15  SING N N 22 
HJ2 C81  H16  SING N N 23 
HJ2 C81  H17  SING N N 24 
HJ2 C9   C10  SING N N 25 
HJ2 C9   O5   DOUB N N 26 
HJ2 C10  C11  SING N N 27 
HJ2 C10  H61  SING N N 28 
HJ2 C10  H71  SING N N 29 
HJ2 C11  C12  SING N N 30 
HJ2 C11  H8   SING N N 31 
HJ2 C11  H9   SING N N 32 
HJ2 C12  C131 SING N N 33 
HJ2 C12  H10  SING N N 34 
HJ2 C12  H11  SING N N 35 
HJ2 C131 C14  SING N N 36 
HJ2 C131 H12  SING N N 37 
HJ2 C131 H13  SING N N 38 
HJ2 C14  C15  SING N N 39 
HJ2 C14  N3   SING N N 40 
HJ2 C14  H14  SING N N 41 
HJ2 C15  O6   SING N N 42 
HJ2 C15  O7   DOUB N N 43 
HJ2 N3   H18  SING N N 44 
HJ2 N3   H19  SING N N 45 
HJ2 O6   H20  SING N N 46 
HJ2 C8   O4   SING N N 47 
HJ2 C8   O9   DOUB N N 48 
HJ2 O4   H22  SING N N 49 
# 
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 
HJ2 SMILES           ACDLabs              10.04 O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1SCC(=C(N1)C(=O)O)C                                                                                                                                            
HJ2 InChI            InChI                1.02b InChI=1/C15H23N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12,18H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11-,12+/m0/s1/f/h17,20,22,24H 
HJ2 InChIKey         InChI                1.02b HJUSKFHSSKMVMT-RYUZIUFTDE                                                                                                                                                                    
HJ2 SMILES_CANONICAL CACTVS               3.341 CC1=C(N[C@H](SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)=O)C(O)=O                                                                                                                                
HJ2 SMILES           CACTVS               3.341 CC1=C(N[CH](SC1)[CH](NC(=O)CCCC[CH](N)C(O)=O)C(O)=O)C(O)=O                                                                                                                                   
HJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O                                                                                                                              
HJ2 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N)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 
HJ2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid"                   
HJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" 
# 
