data_A1EB5
# 
_chem_comp.id                                    A1EB5 
_chem_comp.name                                  "1-propan-2-ylbenzotriazole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        205.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EB5 
_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        9JKV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1EB5 C02  C1  C 0 1 N N N N N N 97.725 115.680 70.788 -3.547 -0.098 0.000  C02  A1EB5 1  
A1EB5 C04  C2  C 0 1 Y N N N N N 96.244 115.334 70.673 -2.071 -0.115 -0.001 C04  A1EB5 2  
A1EB5 C05  C3  C 0 1 Y N N N N N 95.355 115.725 71.667 -1.387 -1.340 -0.004 C05  A1EB5 3  
A1EB5 C06  C4  C 0 1 Y N N N N N 94.008 115.408 71.559 -0.024 -1.370 -0.005 C06  A1EB5 4  
A1EB5 C07  C5  C 0 1 Y N N N N N 93.539 114.695 70.443 0.701  -0.181 -0.003 C07  A1EB5 5  
A1EB5 C08  C6  C 0 1 Y N N N N N 94.421 114.308 69.459 0.032  1.058  -0.000 C08  A1EB5 6  
A1EB5 C09  C7  C 0 1 Y N N N N N 95.784 114.629 69.570 -1.365 1.082  -0.004 C09  A1EB5 7  
A1EB5 C13  C8  C 0 1 N N N N N N 91.086 114.462 70.858 3.147  -0.851 -0.001 C13  A1EB5 8  
A1EB5 C14  C9  C 0 1 N N N N N N 91.214 113.793 72.224 4.014  -0.635 -1.244 C14  A1EB5 9  
A1EB5 C15  C10 C 0 1 N N N N N N 90.774 115.953 70.966 3.997  -0.648 1.255  C15  A1EB5 10 
A1EB5 N10  N1  N 0 1 Y N N N N N 93.722 113.649 68.521 0.974  2.031  -0.002 N10  A1EB5 11 
A1EB5 N11  N2  N 0 1 Y N N N N N 92.413 113.618 68.907 2.150  1.510  0.004  N11  A1EB5 12 
A1EB5 N12  N3  N 0 1 Y N N N N N 92.310 114.268 70.103 2.043  0.111  -0.004 N12  A1EB5 13 
A1EB5 O01  O1  O 0 1 N Y N N N N 98.458 115.054 71.597 -4.234 -1.256 -0.002 O01  A1EB5 14 
A1EB5 O03  O2  O 0 1 N N N N N N 98.215 116.590 70.071 -4.142 0.961  0.009  O03  A1EB5 15 
A1EB5 H051 H1  H 0 0 N N N N N N 95.713 116.276 72.524 -1.944 -2.265 -0.006 H051 A1EB5 16 
A1EB5 H061 H2  H 0 0 N N N N N N 93.319 115.710 72.334 0.493  -2.317 -0.007 H061 A1EB5 17 
A1EB5 H091 H3  H 0 0 N N N N N N 96.474 114.327 68.796 -1.892 2.024  -0.002 H091 A1EB5 18 
A1EB5 H131 H4  H 0 0 N N N N N N 90.256 113.980 70.321 2.747  -1.864 -0.009 H131 A1EB5 19 
A1EB5 H143 H5  H 0 0 N N N N N N 90.285 113.942 72.794 4.415  0.378  -1.236 H143 A1EB5 20 
A1EB5 H141 H6  H 0 0 N N N N N N 91.393 112.716 72.089 4.836  -1.351 -1.242 H141 A1EB5 21 
A1EB5 H142 H7  H 0 0 N N N N N N 92.056 114.239 72.773 3.408  -0.780 -2.138 H142 A1EB5 22 
A1EB5 H152 H8  H 0 0 N N N N N N 89.846 116.093 71.539 4.398  0.366  1.262  H152 A1EB5 23 
A1EB5 H151 H9  H 0 0 N N N N N N 91.602 116.465 71.479 3.380  -0.801 2.140  H151 A1EB5 24 
A1EB5 H153 H10 H 0 0 N N N N N N 90.650 116.375 69.958 4.819  -1.364 1.257  H153 A1EB5 25 
A1EB5 H1   H11 H 0 1 N Y N N N N 99.346 115.387 71.544 -5.199 -1.194 -0.001 H1   A1EB5 26 
# 
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 
A1EB5 N10 N11  DOUB Y N 1  
A1EB5 N10 C08  SING Y N 2  
A1EB5 N11 N12  SING Y N 3  
A1EB5 C08 C09  DOUB Y N 4  
A1EB5 C08 C07  SING Y N 5  
A1EB5 C09 C04  SING Y N 6  
A1EB5 O03 C02  DOUB N N 7  
A1EB5 N12 C07  SING Y N 8  
A1EB5 N12 C13  SING N N 9  
A1EB5 C07 C06  DOUB Y N 10 
A1EB5 C04 C02  SING N N 11 
A1EB5 C04 C05  DOUB Y N 12 
A1EB5 C02 O01  SING N N 13 
A1EB5 C13 C15  SING N N 14 
A1EB5 C13 C14  SING N N 15 
A1EB5 C06 C05  SING Y N 16 
A1EB5 C05 H051 SING N N 17 
A1EB5 C06 H061 SING N N 18 
A1EB5 C09 H091 SING N N 19 
A1EB5 C13 H131 SING N N 20 
A1EB5 C14 H143 SING N N 21 
A1EB5 C14 H141 SING N N 22 
A1EB5 C14 H142 SING N N 23 
A1EB5 C15 H152 SING N N 24 
A1EB5 C15 H151 SING N N 25 
A1EB5 C15 H153 SING N N 26 
A1EB5 O01 H1   SING N N 27 
# 
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 
A1EB5 InChI            InChI                1.06  "InChI=1S/C10H11N3O2/c1-6(2)13-9-4-3-7(10(14)15)5-8(9)11-12-13/h3-6H,1-2H3,(H,14,15)" 
A1EB5 InChIKey         InChI                1.06  RUTVRAJKELSHCC-UHFFFAOYSA-N                                                           
A1EB5 SMILES_CANONICAL CACTVS               3.385 "CC(C)n1nnc2cc(ccc12)C(O)=O"                                                          
A1EB5 SMILES           CACTVS               3.385 "CC(C)n1nnc2cc(ccc12)C(O)=O"                                                          
A1EB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2ccc(cc2nn1)C(=O)O"                                                          
A1EB5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2ccc(cc2nn1)C(=O)O"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1EB5 
_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        "1-propan-2-ylbenzotriazole-5-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 
A1EB5 "Create component" 2024-09-20 PDBC 
A1EB5 "Modify synonyms"  2025-10-06 PDBC 
A1EB5 "Initial release"  2025-10-29 RCSB 
# 
