data_A1BI3
# 
_chem_comp.id                                    A1BI3 
_chem_comp.name                                  "(1R)-N-{5-[(dihydroxy-lambda~4~-sulfanyl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indene-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-03 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        334.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI3 
_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        9EFJ 
_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 
A1BI3 C14  C1  C 0 1 Y N N N N N 1.725  -9.768  -1.623 -1.408 -0.136 -0.215 C14  A1BI3 1  
A1BI3 N    N1  N 0 1 N N N N N N 1.453  -7.612  -2.854 0.833  -0.568 0.600  N    A1BI3 2  
A1BI3 C    C2  C 0 1 N N N N N N 2.763  -7.267  -3.031 1.351  0.557  0.067  C    A1BI3 3  
A1BI3 O    O1  O 0 1 N N N N N N 3.724  -7.958  -2.720 0.779  1.115  -0.846 O    A1BI3 4  
A1BI3 C04  C3  C 0 1 Y N N N N N 0.952  -8.831  -2.288 -0.417 -1.032 0.174  C04  A1BI3 5  
A1BI3 C05  C4  C 0 1 Y N N N N N -0.425 -9.087  -2.427 -0.685 -2.394 0.135  C05  A1BI3 6  
A1BI3 C07  C5  C 0 1 Y N N N N N -0.237 -11.124 -1.288 -2.825 -2.020 -0.635 C07  A1BI3 7  
A1BI3 C08  C6  C 0 1 Y N N N N N 1.127  -10.942 -1.118 -2.634 -0.645 -0.624 C08  A1BI3 8  
A1BI3 C15  C7  C 0 1 N N R N N N 3.050  -5.913  -3.674 2.640  1.122  0.607  C15  A1BI3 9  
A1BI3 C16  C8  C 0 1 N N N N N N 3.985  -6.068  -4.910 3.025  2.405  -0.161 C16  A1BI3 10 
A1BI3 C17  C9  C 0 1 N N N N N N 5.211  -5.123  -4.754 4.566  2.323  -0.190 C17  A1BI3 11 
A1BI3 C18  C10 C 0 1 Y N N N N N 4.965  -4.465  -3.412 4.886  0.847  -0.096 C18  A1BI3 12 
A1BI3 C19  C11 C 0 1 Y N N N N N 5.794  -3.521  -2.780 6.053  0.161  -0.388 C19  A1BI3 13 
A1BI3 C20  C12 C 0 1 Y N N N N N 5.404  -3.018  -1.538 6.115  -1.209 -0.224 C20  A1BI3 14 
A1BI3 C21  C13 C 0 1 Y N N N N N 4.232  -3.442  -0.944 5.008  -1.899 0.234  C21  A1BI3 15 
A1BI3 C22  C14 C 0 1 Y N N N N N 3.405  -4.377  -1.565 3.843  -1.217 0.526  C22  A1BI3 16 
A1BI3 C23  C15 C 0 1 Y N N N N N 3.784  -4.895  -2.817 3.779  0.156  0.362  C23  A1BI3 17 
A1BI3 N06  N2  N 0 1 Y N N N N N -0.984 -10.206 -1.934 -1.860 -2.839 -0.264 N06  A1BI3 18 
A1BI3 O09  O2  O 0 1 N N N N N N 1.896  -11.897 -0.446 -3.634 0.191  -1.007 O09  A1BI3 19 
A1BI3 O12  O3  O 0 1 N N N N N N 3.156  -13.969 -0.519 -5.634 1.318  -0.470 O12  A1BI3 20 
A1BI3 O13  O4  O 0 1 N N N N N N 1.362  -13.514 -2.244 -4.717 -0.512 0.965  O13  A1BI3 21 
A1BI3 S10  S1  S 0 1 N N N N N N 2.364  -13.045 -1.308 -4.548 0.626  0.130  S10  A1BI3 22 
A1BI3 H141 H1  H 0 0 N N N N N N 2.784  -9.600  -1.491 -1.229 0.929  -0.195 H141 A1BI3 23 
A1BI3 HN1  H2  H 0 1 N N N N N N 0.771  -6.944  -3.151 1.327  -1.055 1.277  HN1  A1BI3 24 
A1BI3 H051 H3  H 0 0 N N N N N N -1.046 -8.369  -2.941 0.077  -3.098 0.435  H051 A1BI3 25 
A1BI3 H071 H4  H 0 0 N N N N N N -0.708 -12.014 -0.897 -3.775 -2.424 -0.951 H071 A1BI3 26 
A1BI3 H151 H5  H 0 0 N N N N N N 2.100  -5.474  -4.012 2.543  1.333  1.672  H151 A1BI3 27 
A1BI3 H161 H6  H 0 0 N N N N N N 4.331  -7.110  -4.979 2.617  2.388  -1.171 H161 A1BI3 28 
A1BI3 H162 H7  H 0 0 N N N N N N 3.432  -5.804  -5.824 2.694  3.293  0.378  H162 A1BI3 29 
A1BI3 H171 H8  H 0 0 N N N N N N 6.152  -5.693  -4.748 4.949  2.734  -1.124 H171 A1BI3 30 
A1BI3 H172 H9  H 0 0 N N N N N N 5.240  -4.376  -5.561 4.989  2.857  0.661  H172 A1BI3 31 
A1BI3 H191 H10 H 0 0 N N N N N N 6.712  -3.193  -3.245 6.918  0.700  -0.746 H191 A1BI3 32 
A1BI3 H201 H11 H 0 0 N N N N N N 6.025  -2.290  -1.037 7.026  -1.740 -0.454 H201 A1BI3 33 
A1BI3 H211 H12 H 0 0 N N N N N N 3.951  -3.042  0.019  5.054  -2.970 0.362  H211 A1BI3 34 
A1BI3 H221 H13 H 0 0 N N N N N N 2.488  -4.698  -1.093 2.978  -1.757 0.883  H221 A1BI3 35 
A1BI3 O1   O5  O 0 1 N Y N N N N 3.387  -12.167 -2.413 -3.785 1.653  0.953  O1   A1BI3 36 
A1BI3 H1   H14 H 0 1 N Y N N N N 3.031  -12.228 -3.292 -4.281 1.998  1.709  H1   A1BI3 37 
# 
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 
A1BI3 N   C    SING N N 1  
A1BI3 N   C04  SING N N 2  
A1BI3 C   O    DOUB N N 3  
A1BI3 C   C15  SING N N 4  
A1BI3 C04 C05  DOUB Y N 5  
A1BI3 C04 C14  SING Y N 6  
A1BI3 C05 N06  SING Y N 7  
A1BI3 N06 C07  DOUB Y N 8  
A1BI3 C07 C08  SING Y N 9  
A1BI3 C08 O09  SING N N 10 
A1BI3 C08 C14  DOUB Y N 11 
A1BI3 O09 S10  SING N N 12 
A1BI3 S10 O12  DOUB N N 13 
A1BI3 S10 O13  DOUB N N 14 
A1BI3 C15 C16  SING N N 15 
A1BI3 C15 C23  SING N N 16 
A1BI3 C16 C17  SING N N 17 
A1BI3 C17 C18  SING N N 18 
A1BI3 C18 C19  DOUB Y N 19 
A1BI3 C18 C23  SING Y N 20 
A1BI3 C19 C20  SING Y N 21 
A1BI3 C20 C21  DOUB Y N 22 
A1BI3 C21 C22  SING Y N 23 
A1BI3 C22 C23  DOUB Y N 24 
A1BI3 C14 H141 SING N N 25 
A1BI3 N   HN1  SING N N 26 
A1BI3 C05 H051 SING N N 27 
A1BI3 C07 H071 SING N N 28 
A1BI3 C15 H151 SING N N 29 
A1BI3 C16 H161 SING N N 30 
A1BI3 C16 H162 SING N N 31 
A1BI3 C17 H171 SING N N 32 
A1BI3 C17 H172 SING N N 33 
A1BI3 C19 H191 SING N N 34 
A1BI3 C20 H201 SING N N 35 
A1BI3 C21 H211 SING N N 36 
A1BI3 C22 H221 SING N N 37 
A1BI3 S10 O1   SING N N 38 
A1BI3 O1  H1   SING N N 39 
# 
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 
A1BI3 SMILES           ACDLabs              14.52   "OS(=O)(=O)Oc1cc(cnc1)NC(=O)C1CCc2ccccc21"                                                                                                       
A1BI3 InChI            InChI                1.06    "InChI=1S/C15H14N2O5S/c18-15(14-6-5-10-3-1-2-4-13(10)14)17-11-7-12(9-16-8-11)22-23(19,20)21/h1-4,7-9,14H,5-6H2,(H,17,18)(H,19,20,21)/t14-/m1/s1" 
A1BI3 InChIKey         InChI                1.06    UUXBXVVEARPXOI-CQSZACIVSA-N                                                                                                                      
A1BI3 SMILES_CANONICAL CACTVS               3.385   "O[S](=O)(=O)Oc1cncc(NC(=O)[C@@H]2CCc3ccccc23)c1"                                                                                                
A1BI3 SMILES           CACTVS               3.385   "O[S](=O)(=O)Oc1cncc(NC(=O)[CH]2CCc3ccccc23)c1"                                                                                                  
A1BI3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CC[C@H]2C(=O)Nc3cc(cnc3)OS(=O)(=O)O"                                                                                                 
A1BI3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCC2C(=O)Nc3cc(cnc3)OS(=O)(=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 
A1BI3 "SYSTEMATIC NAME" ACDLabs              14.52   "5-{[(1R)-2,3-dihydro-1H-indene-1-carbonyl]amino}pyridin-3-yl hydrogen sulfate"          
A1BI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[5-[[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]carbonylamino]pyridin-3-yl] hydrogen sulfate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BI3 "Create component"         2024-12-03 RCSB 
A1BI3 "Modify PCM"               2024-12-03 RCSB 
A1BI3 "Modify leaving atom flag" 2025-05-29 RCSB 
A1BI3 "Modify PCM"               2025-05-29 RCSB 
A1BI3 "Initial release"          2025-11-19 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BI3 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_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               S10 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
