data_A1AWE
# 
_chem_comp.id                                    A1AWE 
_chem_comp.name                                  "2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_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                        299.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AWE 
_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        9CGL 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AWE C10 C1  C 0  1 N N R N N N 17.118 59.959 105.936 0.117  0.974  0.690  C10 A1AWE 1  
A1AWE C11 C2  C 0  1 N N N N N N 17.251 58.686 106.776 0.358  0.799  2.191  C11 A1AWE 2  
A1AWE C12 C3  C 0  1 Y N N N N N 16.364 61.050 106.689 -1.280 0.523  0.349  C12 A1AWE 3  
A1AWE C18 C4  C 0  1 Y N N N N N 15.140 63.206 108.081 -3.845 -0.313 -0.276 C18 A1AWE 4  
A1AWE C20 C5  C 0  1 N N N N N N 13.216 63.840 108.395 -5.618 0.845  -0.985 C20 A1AWE 5  
A1AWE C13 C6  C 0  1 Y N N N N N 17.009 62.054 107.197 -1.547 -0.823 0.177  C13 A1AWE 6  
A1AWE C17 C7  C 0  1 Y N N N N N 16.541 63.006 107.821 -2.827 -1.242 -0.135 C17 A1AWE 7  
A1AWE C05 C8  C 0  1 N N N N N N 13.893 62.789 103.741 6.407  0.112  -0.751 C05 A1AWE 8  
A1AWE C07 C9  C 0  1 N N N N N N 15.583 61.669 102.573 4.036  0.020  -0.534 C07 A1AWE 9  
A1AWE C08 C10 C 0  1 N N N N N N 16.677 60.707 103.035 2.902  0.757  0.181  C08 A1AWE 10 
A1AWE C22 C11 C 0  1 Y N N N N N 14.211 62.093 107.516 -3.577 1.041  -0.097 C22 A1AWE 11 
A1AWE C23 C12 C 0  1 Y N N N N N 14.966 60.835 106.698 -2.292 1.454  0.215  C23 A1AWE 12 
A1AWE N14 N1  N 1  1 N N N N N N 18.456 62.131 107.098 -0.461 -1.816 0.327  N14 A1AWE 13 
A1AWE O06 O1  O 0  1 N N N N N N 15.270 62.604 103.579 5.304  0.643  -0.201 O06 A1AWE 14 
A1AWE O15 O2  O 0  1 N N N N N N 19.258 61.842 108.221 -0.307 -2.683 -0.515 O15 A1AWE 15 
A1AWE O16 O3  O -1 1 N N N N N N 18.958 62.467 106.087 0.280  -1.768 1.293  O16 A1AWE 16 
A1AWE O19 O4  O 0  1 N N N N N N 14.339 63.961 108.597 -5.169 -0.461 -0.575 O19 A1AWE 17 
A1AWE O21 O5  O 0  1 N N N N N N 12.743 62.668 107.997 -4.733 1.743  -0.284 O21 A1AWE 18 
A1AWE O24 O6  O 0  1 N N N N N N 13.200 61.867 103.942 7.491  0.588  -0.510 O24 A1AWE 19 
A1AWE S09 S1  S 0  1 N N N N N N 16.116 59.685 104.432 1.317  -0.022 -0.235 S09 A1AWE 20 
A1AWE H1  H1  H 0  1 N N N N N N 18.106 60.318 105.611 0.234  2.025  0.424  H1  A1AWE 21 
A1AWE H2  H2  H 0  1 N N N N N N 17.860 58.896 107.668 0.240  -0.251 2.457  H2  A1AWE 22 
A1AWE H3  H3  H 0  1 N N N N N N 16.252 58.345 107.086 1.368  1.126  2.437  H3  A1AWE 23 
A1AWE H4  H4  H 0  1 N N N N N N 17.737 57.901 106.178 -0.363 1.398  2.747  H4  A1AWE 24 
A1AWE H5  H5  H 0  1 N N N N N N 12.951 64.572 107.617 -5.519 0.963  -2.064 H5  A1AWE 25 
A1AWE H6  H6  H 0  1 N N N N N N 12.695 64.094 109.330 -6.651 1.009  -0.676 H6  A1AWE 26 
A1AWE H7  H7  H 0  1 N N N N N N 17.232 63.744 108.201 -3.033 -2.294 -0.269 H7  A1AWE 27 
A1AWE H8  H8  H 0  1 N Y N N N N 13.470 63.781 103.681 6.326  -0.741 -1.408 H8  A1AWE 28 
A1AWE H9  H9  H 0  1 N N N N N N 15.932 62.207 101.679 4.049  -1.023 -0.216 H9  A1AWE 29 
A1AWE H10 H10 H 0  1 N N N N N N 14.680 61.093 102.325 3.879  0.068  -1.612 H10 A1AWE 30 
A1AWE H11 H11 H 0  1 N N N N N N 16.952 60.049 102.198 3.059  0.708  1.258  H11 A1AWE 31 
A1AWE H12 H12 H 0  1 N N N N N N 17.557 61.289 103.348 2.889  1.799  -0.138 H12 A1AWE 32 
A1AWE H13 H13 H 0  1 N N N N N N 14.462 59.992 106.248 -2.082 2.504  0.355  H13 A1AWE 33 
# 
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 
A1AWE C07 C08 SING N N 1  
A1AWE C07 O06 SING N N 2  
A1AWE C08 S09 SING N N 3  
A1AWE O06 C05 SING N N 4  
A1AWE C05 O24 DOUB N N 5  
A1AWE S09 C10 SING N N 6  
A1AWE C10 C12 SING N N 7  
A1AWE C10 C11 SING N N 8  
A1AWE O16 N14 SING N N 9  
A1AWE C12 C23 DOUB Y N 10 
A1AWE C12 C13 SING Y N 11 
A1AWE C23 C22 SING Y N 12 
A1AWE N14 C13 SING N N 13 
A1AWE N14 O15 DOUB N N 14 
A1AWE C13 C17 DOUB Y N 15 
A1AWE C22 O21 SING N N 16 
A1AWE C22 C18 DOUB Y N 17 
A1AWE C17 C18 SING Y N 18 
A1AWE O21 C20 SING N N 19 
A1AWE C18 O19 SING N N 20 
A1AWE C20 O19 SING N N 21 
A1AWE C10 H1  SING N N 22 
A1AWE C11 H2  SING N N 23 
A1AWE C11 H3  SING N N 24 
A1AWE C11 H4  SING N N 25 
A1AWE C20 H5  SING N N 26 
A1AWE C20 H6  SING N N 27 
A1AWE C17 H7  SING N N 28 
A1AWE C05 H8  SING N N 29 
A1AWE C07 H9  SING N N 30 
A1AWE C07 H10 SING N N 31 
A1AWE C08 H11 SING N N 32 
A1AWE C08 H12 SING N N 33 
A1AWE C23 H13 SING N N 34 
# 
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 
A1AWE SMILES           ACDLabs              12.01 "CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O"                                                                       
A1AWE InChI            InChI                1.06  "InChI=1S/C12H13NO6S/c1-8(20-3-2-17-6-14)9-4-11-12(19-7-18-11)5-10(9)13(15)16/h4-6,8H,2-3,7H2,1H3/t8-/m1/s1" 
A1AWE InChIKey         InChI                1.06  OAPSBASJSSKBSD-MRVPVSSYSA-N                                                                                  
A1AWE SMILES_CANONICAL CACTVS               3.385 "C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O"                                                                  
A1AWE SMILES           CACTVS               3.385 "C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O"                                                                    
A1AWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O"                                                                 
A1AWE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=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 
A1AWE "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate"  
A1AWE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(1~{R})-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]sulfanylethyl methanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AWE "Create component" 2024-07-01 RCSB 
A1AWE "Initial release"  2024-09-18 RCSB 
A1AWE "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AWE 
_pdbx_chem_comp_pcm.modified_residue_id                DPP 
_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               C05 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
