data_1OG
# 
_chem_comp.id                                    1OG 
_chem_comp.name                                  " 7-alkylidenecephalosporin DCM-1-10, bound form " 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-11 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        403.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1OG 
_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        4JPM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
1OG CAB CAB C 0 1 N N N N N N 11.146 39.598 2.381  -5.342 1.168  0.675  CAB 1OG 1  
1OG CBA CBA C 0 1 N N N N N N 9.896  39.212 3.156  -5.325 0.019  -0.334 CBA 1OG 2  
1OG CAC CAC C 0 1 N N N N N N 8.663  39.758 2.425  -5.641 -1.295 0.383  CAC 1OG 3  
1OG CAD CAD C 0 1 N N N N N N 9.977  39.799 4.568  -6.375 0.275  -1.417 CAD 1OG 4  
1OG OAS OAS O 0 1 N N N N N N 9.939  37.748 3.199  -4.010 -0.068 -0.946 OAS 1OG 5  
1OG CAW CAW C 0 1 N N N N N N 8.989  36.973 3.756  -2.971 -0.292 -0.127 CAW 1OG 6  
1OG OAH OAH O 0 1 N N N N N N 7.919  37.436 4.167  -3.153 -0.411 1.062  OAH 1OG 7  
1OG CAN CAN C 0 1 N N R N N N 9.276  35.599 3.869  -1.577 -0.394 -0.690 CAN 1OG 8  
1OG CAV CAV C 0 1 N N S N N N 8.249  34.779 4.349  -0.985 1.000  -0.825 CAV 1OG 9  
1OG CAL CAL C 0 1 N N N N N N 8.620  33.833 5.431  0.359  0.927  -1.502 CAL 1OG 10 
1OG OAE OAE O 0 1 N N N N N N 9.511  34.048 6.198  1.063  1.907  -1.554 OAE 1OG 11 
1OG CAM CAM C 0 1 N N N N N N 7.112  34.445 3.603  -0.830 1.538  0.582  CAM 1OG 12 
1OG NAQ NAQ N 0 1 N N N N N N 6.695  34.834 2.393  0.301  1.470  1.190  NAQ 1OG 13 
1OG CAY CAY C 0 1 N N N N N N 7.255  35.752 1.573  1.436  1.021  0.628  CAY 1OG 14 
1OG CAU CAU C 0 1 N N N N N N 6.492  37.056 1.348  2.563  1.960  0.796  CAU 1OG 15 
1OG OAK OAK O 0 1 N N N N N N 5.546  37.319 2.134  2.796  2.906  -0.135 OAK 1OG 16 
1OG OAG OAG O 0 1 N N N N N N 6.863  37.816 0.441  3.280  1.880  1.774  OAG 1OG 17 
1OG CAX CAX C 0 1 N N N N N N 8.439  35.419 0.900  1.766  -0.035 -0.020 CAX 1OG 18 
1OG CAP CAP C 0 1 N N N N N N 9.284  34.214 1.329  1.071  -1.311 -0.390 CAP 1OG 19 
1OG SAZ SAZ S 0 1 N N N N N N 10.425 34.755 2.641  -0.556 -1.408 0.416  SAZ 1OG 20 
1OG OAI OAI O 0 1 N N N N N N 11.027 33.525 3.265  -1.014 -2.752 0.351  OAI 1OG 21 
1OG OAJ OAJ O 0 1 N N N N N N 11.470 35.615 2.028  -0.476 -0.762 1.679  OAJ 1OG 22 
1OG CAO CAO C 0 1 N N N N N N 8.992  36.221 -0.100 3.184  0.020  -0.530 CAO 1OG 23 
1OG OAR OAR O 0 1 N N N N N N 10.087 35.658 -0.823 3.929  -1.113 -0.010 OAR 1OG 24 
1OG CAT CAT C 0 1 N N N N N N 10.608 36.556 -1.700 5.187  -1.269 -0.451 CAT 1OG 25 
1OG CAA CAA C 0 1 N N N N N N 11.729 37.500 -1.252 6.021  -2.422 0.044  CAA 1OG 26 
1OG OAF OAF O 0 1 N N N N N N 10.181 36.586 -2.854 5.650  -0.486 -1.245 OAF 1OG 27 
1OG H1  H1  H 0 1 N N N N N N 12.035 39.209 2.900  -5.116 2.104  0.164  H1  1OG 28 
1OG H2  H2  H 0 1 N N N N N N 11.096 39.170 1.369  -6.328 1.234  1.135  H2  1OG 29 
1OG H3  H3  H 0 1 N N N N N N 11.211 40.694 2.313  -4.594 0.986  1.447  H3  1OG 30 
1OG H4  H4  H 0 1 N N N N N N 7.755  39.482 2.981  -6.628 -1.230 0.842  H4  1OG 31 
1OG H5  H5  H 0 1 N N N N N N 8.733  40.854 2.357  -5.629 -2.114 -0.336 H5  1OG 32 
1OG H6  H6  H 0 1 N N N N N N 8.618  39.330 1.413  -4.893 -1.478 1.154  H6  1OG 33 
1OG H7  H7  H 0 1 N N N N N N 9.075  39.522 5.133  -6.149 1.211  -1.928 H7  1OG 34 
1OG H8  H8  H 0 1 N N N N N N 10.866 39.402 5.080  -6.363 -0.544 -2.136 H8  1OG 35 
1OG H9  H9  H 0 1 N N N N N N 10.049 40.895 4.506  -7.361 0.340  -0.958 H9  1OG 36 
1OG H10 H10 H 0 1 N N N N N N 9.955  35.604 4.734  -1.618 -0.866 -1.672 H10 1OG 37 
1OG H11 H11 H 0 1 N N N N N N 7.770  35.529 4.995  -1.658 1.637  -1.399 H11 1OG 38 
1OG H12 H12 H 0 1 N N N N N N 8.062  32.913 5.529  0.693  -0.002 -1.941 H12 1OG 39 
1OG H13 H13 H 0 1 N N N N N N 6.451  33.746 4.094  -1.678 1.985  1.079  H13 1OG 40 
1OG H15 H15 H 0 1 N N N N N N 5.181  38.169 1.918  3.545  3.497  0.019  H15 1OG 41 
1OG H16 H16 H 0 1 N N N N N N 8.629  33.417 1.711  0.939  -1.349 -1.471 H16 1OG 42 
1OG H17 H17 H 0 1 N N N N N N 9.857  33.837 0.469  1.681  -2.157 -0.073 H17 1OG 43 
1OG H18 H18 H 0 1 N N N N N N 9.343  37.151 0.371  3.180  -0.017 -1.619 H18 1OG 44 
1OG H19 H19 H 0 1 N N N N N N 12.032 38.137 -2.096 5.439  -3.016 0.749  H19 1OG 45 
1OG H20 H20 H 0 1 N N N N N N 11.368 38.132 -0.427 6.316  -3.046 -0.799 H20 1OG 46 
1OG H21 H21 H 0 1 N N N N N N 12.592 36.909 -0.911 6.912  -2.039 0.542  H21 1OG 47 
1OG H14 H14 H 0 1 N N N N N N 8.196  36.454 -0.823 3.653  0.946  -0.199 H14 1OG 48 
# 
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 
1OG OAF CAT DOUB N N 1  
1OG CAT CAA SING N N 2  
1OG CAT OAR SING N N 3  
1OG OAR CAO SING N N 4  
1OG CAO CAX SING N N 5  
1OG OAG CAU DOUB N N 6  
1OG CAX CAP SING N N 7  
1OG CAX CAY DOUB N Z 8  
1OG CAP SAZ SING N N 9  
1OG CAU CAY SING N N 10 
1OG CAU OAK SING N N 11 
1OG CAY NAQ SING N N 12 
1OG OAJ SAZ DOUB N N 13 
1OG CAB CBA SING N N 14 
1OG NAQ CAM DOUB N N 15 
1OG CAC CBA SING N N 16 
1OG SAZ OAI DOUB N N 17 
1OG SAZ CAN SING N N 18 
1OG CBA OAS SING N N 19 
1OG CBA CAD SING N N 20 
1OG OAS CAW SING N N 21 
1OG CAM CAV SING N N 22 
1OG CAW CAN SING N N 23 
1OG CAW OAH DOUB N N 24 
1OG CAN CAV SING N N 25 
1OG CAV CAL SING N N 26 
1OG CAL OAE DOUB N N 27 
1OG CAB H1  SING N N 28 
1OG CAB H2  SING N N 29 
1OG CAB H3  SING N N 30 
1OG CAC H4  SING N N 31 
1OG CAC H5  SING N N 32 
1OG CAC H6  SING N N 33 
1OG CAD H7  SING N N 34 
1OG CAD H8  SING N N 35 
1OG CAD H9  SING N N 36 
1OG CAN H10 SING N N 37 
1OG CAV H11 SING N N 38 
1OG CAL H12 SING N N 39 
1OG CAM H13 SING N N 40 
1OG OAK H15 SING N N 41 
1OG CAP H16 SING N N 42 
1OG CAP H17 SING N N 43 
1OG CAO H18 SING N N 44 
1OG CAA H19 SING N N 45 
1OG CAA H20 SING N N 46 
1OG CAA H21 SING N N 47 
1OG CAO H14 SING N N 48 
# 
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 
1OG SMILES           ACDLabs              12.01 "O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)COC(=O)C)C(=O)O)C=O"                                                                                                      
1OG InChI            InChI                1.03  "InChI=1S/C16H21NO9S/c1-9(19)25-7-11-8-27(23,24)13(15(22)26-16(2,3)4)10(6-18)5-17-12(11)14(20)21/h5-6,10,13H,7-8H2,1-4H3,(H,20,21)/b12-11-,17-5-/t10-,13+/m0/s1" 
1OG InChIKey         InChI                1.03  YIHDWMIOGFYWHU-GNOJNHLBSA-N                                                                                                                                      
1OG SMILES_CANONICAL CACTVS               3.370 "CC(=O)OCC/1=C(/N=C[C@@H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C/1)C(O)=O"                                                                                        
1OG SMILES           CACTVS               3.370 "CC(=O)OCC1=C(N=C[CH](C=O)[CH](C(=O)OC(C)(C)C)[S](=O)(=O)C1)C(O)=O"                                                                                              
1OG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)\C(=O)O"                                                                                        
1OG SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)OCC1=C(N=CC(C(S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)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 
1OG "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide"                          
1OG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4Z,6Z)-7-(acetyloxymethyl)-3-methanoyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-bis(oxidanylidene)-3,8-dihydro-2H-1,5-thiazocine-6-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 
1OG "Create component" 2013-04-11 RCSB 
1OG "Initial release"  2013-12-04 RCSB 
1OG "Modify synonyms"  2021-03-13 RCSB 
1OG "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      1OG 
_pdbx_chem_comp_synonyms.name         "(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            1OG 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAL 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
