data_YT9
# 
_chem_comp.id                                    YT9 
_chem_comp.name                                  "3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 B N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2023-06-20 
_chem_comp.pdbx_modified_date                    2023-10-27 
_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                        220.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YT9 
_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        8SUA 
_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 
YT9 C3   C1  C 0  1 N N N 35.001 40.703 23.038 1.970  -1.248 0.480  C3   YT9 1  
YT9 C2   C2  C 0  1 N N N 35.231 41.062 24.518 3.195  -0.343 0.292  C2   YT9 2  
YT9 C1   C3  C 0  1 N N N 34.429 42.313 24.917 2.759  0.903  -0.489 C1   YT9 3  
YT9 N    N1  N 0  1 N N N 30.274 43.226 21.375 -2.615 0.965  -1.151 N    YT9 4  
YT9 C    C4  C 0  1 N N N 31.084 42.079 20.926 -2.096 -0.124 -0.313 C    YT9 5  
YT9 B    B1  B -1 1 N N N 32.834 41.629 23.209 0.554  0.610  0.259  B    YT9 6  
YT9 C1B  C5  C 0  1 N N N 30.726 41.574 19.543 -3.184 -1.179 -0.105 C1B  YT9 7  
YT9 C2B  C6  C 0  1 N N N 30.754 41.005 21.930 -1.651 0.436  1.044  C2B  YT9 8  
YT9 C3B  C7  C 0  1 N N N 32.569 42.414 20.928 -0.878 -0.764 -0.993 C3B  YT9 9  
YT9 O1   O1  O 0  1 N N N 33.058 42.119 24.731 1.613  1.469  0.156  O1   YT9 10 
YT9 O1B  O2  O 0  1 N N N 29.353 41.353 19.416 -4.358 -0.555 0.421  O1B  YT9 11 
YT9 O2   O3  O 0  1 N N N 36.577 41.371 24.663 4.203  -1.043 -0.442 O2   YT9 12 
YT9 O2B  O4  O 0  1 N N N 31.245 41.201 23.228 -0.498 1.260  0.843  O2B  YT9 13 
YT9 O3   O5  O 0  1 N N N 33.678 40.310 23.038 0.904  -0.466 1.026  O3   YT9 14 
YT9 O3B  O6  O 0  1 N N N 33.013 42.747 22.221 0.197  0.180  -0.989 O3B  YT9 15 
YT9 H31  H1  H 0  1 N N N 35.661 39.883 22.719 1.667  -1.658 -0.484 H31  YT9 16 
YT9 H32  H2  H 0  1 N N N 35.158 41.575 22.386 2.217  -2.060 1.164  H32  YT9 17 
YT9 H21  H3  H 0  1 N N N 34.935 40.215 25.154 3.587  -0.049 1.265  H21  YT9 18 
YT9 H12  H4  H 0  1 N N N 34.618 42.537 25.977 3.570  1.632  -0.499 H12  YT9 19 
YT9 H11  H5  H 0  1 N N N 34.758 43.161 24.299 2.505  0.624  -1.512 H11  YT9 20 
YT9 HN3  H6  H 0  1 N N N 30.566 43.502 22.291 -3.418 1.401  -0.722 HN3  YT9 21 
YT9 HN2  H7  H 0  1 N N N 30.398 43.990 20.741 -1.896 1.645  -1.347 HN2  YT9 22 
YT9 H1B1 H9  H 0  0 N N N 31.258 40.629 19.359 -3.420 -1.650 -1.059 H1B1 YT9 23 
YT9 H1B2 H10 H 0  0 N N N 31.038 42.321 18.798 -2.829 -1.934 0.596  H1B2 YT9 24 
YT9 H2B1 H11 H 0  0 N N N 29.658 40.930 21.993 -2.455 1.031  1.476  H2B1 YT9 25 
YT9 H2B2 H12 H 0  0 N N N 31.166 40.057 21.555 -1.400 -0.386 1.715  H2B2 YT9 26 
YT9 H3B2 H13 H 0  0 N N N 33.134 41.542 20.568 -0.582 -1.658 -0.446 H3B2 YT9 27 
YT9 H3B1 H14 H 0  0 N N N 32.745 43.268 20.257 -1.130 -1.028 -2.020 H3B1 YT9 28 
YT9 H1B3 H15 H 0  0 N N N 29.162 41.038 18.540 -5.091 -1.166 0.578  H1B3 YT9 29 
YT9 H22  H16 H 0  1 N N N 36.754 41.598 25.568 5.006  -0.527 -0.596 H22  YT9 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 
YT9 O1B C1B  SING N N 1  
YT9 C1B C    SING N N 2  
YT9 C   C3B  SING N N 3  
YT9 C   N    SING N N 4  
YT9 C   C2B  SING N N 5  
YT9 C3B O3B  SING N N 6  
YT9 C2B O2B  SING N N 7  
YT9 O3B B    SING N N 8  
YT9 C3  O3   SING N N 9  
YT9 C3  C2   SING N N 10 
YT9 O3  B    SING N N 11 
YT9 B   O2B  SING N N 12 
YT9 B   O1   SING N N 13 
YT9 C2  O2   SING N N 14 
YT9 C2  C1   SING N N 15 
YT9 O1  C1   SING N N 16 
YT9 C3  H31  SING N N 17 
YT9 C3  H32  SING N N 18 
YT9 C2  H21  SING N N 19 
YT9 C1  H12  SING N N 20 
YT9 C1  H11  SING N N 21 
YT9 N   HN3  SING N N 22 
YT9 N   HN2  SING N N 23 
YT9 C1B H1B1 SING N N 24 
YT9 C1B H1B2 SING N N 25 
YT9 C2B H2B1 SING N N 26 
YT9 C2B H2B2 SING N N 27 
YT9 C3B H3B2 SING N N 28 
YT9 C3B H3B1 SING N N 29 
YT9 O1B H1B3 SING N N 30 
YT9 O2  H22  SING N N 31 
# 
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 
YT9 SMILES           ACDLabs              12.01 "OCC1(N)CO[B-]2(OCC(O)CO2)OC1"                                                                      
YT9 InChI            InChI                1.06  "InChI=1S/C7H15BNO6/c9-7(3-10)4-14-8(15-5-7)12-1-6(11)2-13-8/h6,10-11H,1-5,9H2/q-1/t6-,7-,8-/m0/s1" 
YT9 InChIKey         InChI                1.06  NORKYMYNBIQBFM-FXQIFTODSA-N                                                                         
YT9 SMILES_CANONICAL CACTVS               3.385 "N[C]1(CO)CO[B-]2(OC[CH](O)CO2)OC1"                                                                 
YT9 SMILES           CACTVS               3.385 "N[C]1(CO)CO[B-]2(OC[CH](O)CO2)OC1"                                                                 
YT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]12(OCC(CO1)O)OCC(CO2)(CO)N"                                                                    
YT9 SMILES           "OpenEye OEToolkits" 2.0.7 "[B-]12(OCC(CO1)O)OCC(CO2)(CO)N"                                                                    
# 
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 
YT9 "SYSTEMATIC NAME" ACDLabs              12.01 "[(2S)-2-amino-2-[(hydroxy-kappaO)methyl]propane-1,3-diolato(2-)-kappaO~1~][(2S)-propane-1,2,3-triolato(2-)-kappa~2~O~1~,O~3~]borate(1-)" 
YT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol"                                                          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YT9 "Create component" 2023-06-20 RCSB 
YT9 "Initial release"  2023-11-01 RCSB 
# 
