data_NF0
# 
_chem_comp.id                                    NF0 
_chem_comp.name                                  "butyl 3,4,5-tris(oxidanyl)benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "butyl gallate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-13 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        226.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NF0 
_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        8I09 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NF0 CAL C1  C 0 1 N N N N N N 111.143 37.015 192.909 -6.566 1.082  0.000  CAL NF0 1  
NF0 CAK C2  C 0 1 N N N N N N 110.222 35.838 192.627 -5.544 -0.057 0.001  CAK NF0 2  
NF0 CAJ C3  C 0 1 N N N N N N 110.549 35.349 191.218 -4.130 0.526  0.002  CAJ NF0 3  
NF0 CAI C4  C 0 1 N N N N N N 109.525 35.916 190.261 -3.109 -0.613 0.002  CAI NF0 4  
NF0 OAH O1  O 0 1 N N N N N N 109.732 35.242 188.962 -1.766 -0.059 0.003  OAH NF0 5  
NF0 CAG C5  C 0 1 N N N N N N 108.840 34.227 188.696 -0.743 -0.936 0.004  CAG NF0 6  
NF0 OAM O2  O 0 1 N N N N N N 108.109 33.703 189.539 -0.966 -2.131 0.004  OAM NF0 7  
NF0 CAF C6  C 0 1 Y N N N N N 108.726 33.738 187.405 0.648  -0.446 0.004  CAF NF0 8  
NF0 CAE C7  C 0 1 Y N N N N N 109.447 32.611 187.021 1.710  -1.355 0.005  CAE NF0 9  
NF0 CAC C8  C 0 1 Y N N N N N 109.291 32.051 185.746 3.013  -0.893 0.006  CAC NF0 10 
NF0 OAD O3  O 0 1 N N N N N N 110.007 30.955 185.340 4.047  -1.776 0.006  OAD NF0 11 
NF0 CAB C9  C 0 1 Y N N N N N 108.380 32.624 184.862 3.267  0.476  0.005  CAB NF0 12 
NF0 OAA O4  O 0 1 N N N N N N 108.188 32.119 183.607 4.549  0.928  0.012  OAA NF0 13 
NF0 CAO C10 C 0 1 Y N N N N N 107.638 33.731 185.248 2.211  1.384  0.005  CAO NF0 14 
NF0 OAP O5  O 0 1 N N N N N N 106.785 34.211 184.316 2.463  2.720  0.004  OAP NF0 15 
NF0 CAN C11 C 0 1 Y N N N N N 107.793 34.290 186.525 0.906  0.927  -0.002 CAN NF0 16 
NF0 H1  H1  H 0 1 N N N N N N 110.944 37.404 193.919 -7.573 0.667  -0.000 H1  NF0 17 
NF0 H2  H2  H 0 1 N N N N N N 112.190 36.685 192.844 -6.426 1.696  0.890  H2  NF0 18 
NF0 H3  H3  H 0 1 N N N N N N 110.962 37.808 192.169 -6.425 1.696  -0.890 H3  NF0 19 
NF0 H4  H4  H 0 1 N N N N N N 109.171 36.158 192.682 -5.685 -0.670 0.891  H4  NF0 20 
NF0 H5  H5  H 0 1 N N N N N N 110.400 35.035 193.357 -5.684 -0.671 -0.889 H5  NF0 21 
NF0 H6  H6  H 0 1 N N N N N N 110.514 34.250 191.190 -3.989 1.140  -0.889 H6  NF0 22 
NF0 H7  H7  H 0 1 N N N N N N 111.554 35.691 190.931 -3.990 1.140  0.891  H7  NF0 23 
NF0 H8  H8  H 0 1 N N N N N N 109.670 37.001 190.152 -3.249 -1.226 0.892  H8  NF0 24 
NF0 H9  H9  H 0 1 N N N N N N 108.509 35.717 190.633 -3.248 -1.227 -0.887 H9  NF0 25 
NF0 H10 H10 H 0 1 N N N N N N 110.138 32.160 187.718 1.513  -2.417 0.006  H10 NF0 26 
NF0 H11 H11 H 0 1 N N N N N N 110.584 30.675 186.041 4.346  -2.031 -0.877 H11 NF0 27 
NF0 H12 H12 H 0 1 N N N N N N 108.756 31.369 183.477 4.917  1.056  0.897  H12 NF0 28 
NF0 H13 H13 H 0 1 N N N N N N 106.323 34.964 184.666 2.536  3.106  -0.879 H13 NF0 29 
NF0 H14 H14 H 0 1 N N N N N N 107.197 35.139 186.825 0.088  1.631  -0.003 H14 NF0 30 
# 
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 
NF0 OAA CAB SING N N 1  
NF0 OAP CAO SING N N 2  
NF0 CAB CAO DOUB Y N 3  
NF0 CAB CAC SING Y N 4  
NF0 CAO CAN SING Y N 5  
NF0 OAD CAC SING N N 6  
NF0 CAC CAE DOUB Y N 7  
NF0 CAN CAF DOUB Y N 8  
NF0 CAE CAF SING Y N 9  
NF0 CAF CAG SING N N 10 
NF0 CAG OAH SING N N 11 
NF0 CAG OAM DOUB N N 12 
NF0 OAH CAI SING N N 13 
NF0 CAI CAJ SING N N 14 
NF0 CAJ CAK SING N N 15 
NF0 CAK CAL SING N N 16 
NF0 CAL H1  SING N N 17 
NF0 CAL H2  SING N N 18 
NF0 CAL H3  SING N N 19 
NF0 CAK H4  SING N N 20 
NF0 CAK H5  SING N N 21 
NF0 CAJ H6  SING N N 22 
NF0 CAJ H7  SING N N 23 
NF0 CAI H8  SING N N 24 
NF0 CAI H9  SING N N 25 
NF0 CAE H10 SING N N 26 
NF0 OAD H11 SING N N 27 
NF0 OAA H12 SING N N 28 
NF0 OAP H13 SING N N 29 
NF0 CAN H14 SING N N 30 
# 
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 
NF0 InChI            InChI                1.06  "InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3" 
NF0 InChIKey         InChI                1.06  XOPOEBVTQYAOSV-UHFFFAOYSA-N                                                         
NF0 SMILES_CANONICAL CACTVS               3.385 "CCCCOC(=O)c1cc(O)c(O)c(O)c1"                                                       
NF0 SMILES           CACTVS               3.385 "CCCCOC(=O)c1cc(O)c(O)c(O)c1"                                                       
NF0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCOC(=O)c1cc(c(c(c1)O)O)O"                                                       
NF0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCOC(=O)c1cc(c(c(c1)O)O)O"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           NF0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "butyl 3,4,5-tris(oxidanyl)benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NF0 "Create component" 2023-01-13 PDBJ 
NF0 "Initial release"  2023-11-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      NF0 
_pdbx_chem_comp_synonyms.name         "butyl gallate" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
