data_A1BSR
# 
_chem_comp.id                                    A1BSR 
_chem_comp.name                                  "N-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-1-methyl-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        245.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSR 
_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        7HUJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BSR N1  N1  N 0 1 Y N N N N N 9.702  12.274 22.318 0.703  1.265  0.269  N1  A1BSR 1  
A1BSR C4  C1  C 0 1 N N N N N N 12.277 16.329 20.260 -4.011 -0.941 1.308  C4  A1BSR 2  
A1BSR C5  C2  C 0 1 N N R N N N 10.959 17.037 20.308 -4.275 -0.545 -0.146 C5  A1BSR 3  
A1BSR C6  C3  C 0 1 N N N N N N 9.846  16.600 19.374 -4.256 0.946  -0.487 C6  A1BSR 4  
A1BSR C7  C4  C 0 1 Y N N N N N 8.087  13.063 23.739 2.059  -0.474 -0.071 C7  A1BSR 5  
A1BSR C8  C5  C 0 1 Y N N N N N 7.263  13.769 24.616 2.700  -1.690 -0.284 C8  A1BSR 6  
A1BSR C10 C6  C 0 1 Y N N N N N 6.212  11.697 25.283 4.809  -0.559 -0.304 C10 A1BSR 7  
A1BSR O   O1  O 0 1 N N N N N N 9.341  15.717 23.240 -0.423 -2.095 -0.083 O   A1BSR 8  
A1BSR C2  C7  C 0 1 N N N N N N 9.773  14.757 22.609 -0.534 -0.895 0.084  C2  A1BSR 9  
A1BSR N2  N2  N 0 1 N N N N N N 10.732 14.885 21.666 -1.754 -0.348 0.255  N2  A1BSR 10 
A1BSR C3  C8  C 0 1 N N S N N N 11.386 16.173 21.452 -2.947 -1.199 0.240  C3  A1BSR 11 
A1BSR O1  O2  O 0 1 N N N N N N 8.564  16.771 19.952 -5.553 1.350  -0.932 O1  A1BSR 12 
A1BSR C1  C9  C 0 1 Y N N N N N 9.193  13.380 22.857 0.666  -0.040 0.100  C1  A1BSR 13 
A1BSR C12 C10 C 0 1 Y N N N N N 7.963  11.670 23.663 2.810  0.715  0.026  C12 A1BSR 14 
A1BSR N   N3  N 0 1 Y N N N N N 8.943  11.230 22.821 1.902  1.721  0.232  N   A1BSR 15 
A1BSR C   C11 C 0 1 N N N N N N 9.230  9.859  22.423 2.255  3.134  0.391  C   A1BSR 16 
A1BSR C11 C12 C 0 1 Y N N N N N 7.013  10.979 24.405 4.194  0.655  -0.094 C11 A1BSR 17 
A1BSR C9  C13 C 0 1 Y N N N N N 6.345  13.081 25.397 4.062  -1.726 -0.398 C9  A1BSR 18 
A1BSR H6  H1  H 0 1 N N N N N N 13.212 16.902 20.344 -3.825 -0.139 2.022  H6  A1BSR 19 
A1BSR H7  H2  H 0 1 N N N N N N 12.424 15.486 19.569 -4.550 -1.804 1.701  H7  A1BSR 20 
A1BSR H1  H3  H 0 1 N N N N N N 11.013 18.120 20.490 -4.987 -1.148 -0.710 H1  A1BSR 21 
A1BSR H8  H4  H 0 1 N N N N N N 9.902  17.198 18.452 -3.983 1.518  0.400  H8  A1BSR 22 
A1BSR H9  H5  H 0 1 N N N N N N 9.986  15.537 19.130 -3.527 1.129  -1.276 H9  A1BSR 23 
A1BSR H11 H6  H 0 1 N N N N N N 7.339  14.844 24.687 2.125  -2.601 -0.357 H11 A1BSR 24 
A1BSR H13 H7  H 0 1 N N N N N N 5.479  11.179 25.883 5.884  -0.604 -0.396 H13 A1BSR 25 
A1BSR H5  H8  H 0 1 N N N N N N 10.995 14.095 21.112 -1.842 0.609  0.389  H5  A1BSR 26 
A1BSR H   H9  H 0 1 N N N N N N 11.707 16.710 22.357 -2.784 -2.231 -0.071 H   A1BSR 27 
A1BSR H10 H10 H 0 1 N N N N N N 7.898  16.487 19.337 -5.615 2.286  -1.166 H10 A1BSR 28 
A1BSR H3  H11 H 0 1 N N N N N N 10.078 9.850  21.723 2.425  3.349  1.446  H3  A1BSR 29 
A1BSR H2  H12 H 0 1 N N N N N N 9.483  9.264  23.313 3.162  3.347  -0.175 H2  A1BSR 30 
A1BSR H4  H13 H 0 1 N N N N N N 8.345  9.427  21.933 1.441  3.755  0.019  H4  A1BSR 31 
A1BSR H14 H14 H 0 1 N N N N N N 6.900  9.910  24.301 4.784  1.557  -0.021 H14 A1BSR 32 
A1BSR H12 H15 H 0 1 N N N N N N 5.728  13.622 26.099 4.562  -2.669 -0.563 H12 A1BSR 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 
A1BSR C   N   SING N N 1  
A1BSR N   N1  SING Y N 2  
A1BSR N1  C1  DOUB Y N 3  
A1BSR C1  C2  SING N N 4  
A1BSR C2  O   DOUB N N 5  
A1BSR N2  C2  SING N N 6  
A1BSR C3  N2  SING N N 7  
A1BSR C3  C4  SING N N 8  
A1BSR C4  C5  SING N N 9  
A1BSR C5  C3  SING N N 10 
A1BSR C6  C5  SING N N 11 
A1BSR O1  C6  SING N N 12 
A1BSR C7  C1  SING Y N 13 
A1BSR C7  C8  DOUB Y N 14 
A1BSR C8  C9  SING Y N 15 
A1BSR C9  C10 DOUB Y N 16 
A1BSR C10 C11 SING Y N 17 
A1BSR C11 C12 DOUB Y N 18 
A1BSR C12 C7  SING Y N 19 
A1BSR N   C12 SING Y N 20 
A1BSR C4  H6  SING N N 21 
A1BSR C4  H7  SING N N 22 
A1BSR C5  H1  SING N N 23 
A1BSR C6  H8  SING N N 24 
A1BSR C6  H9  SING N N 25 
A1BSR C8  H11 SING N N 26 
A1BSR C10 H13 SING N N 27 
A1BSR N2  H5  SING N N 28 
A1BSR C3  H   SING N N 29 
A1BSR O1  H10 SING N N 30 
A1BSR C   H3  SING N N 31 
A1BSR C   H2  SING N N 32 
A1BSR C   H4  SING N N 33 
A1BSR C11 H14 SING N N 34 
A1BSR C9  H12 SING N N 35 
# 
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 
A1BSR SMILES           ACDLabs              14.52   "OCC1CC1NC(=O)c1nn(C)c2ccccc21"                                                                                              
A1BSR InChI            InChI                1.06    "InChI=1S/C13H15N3O2/c1-16-11-5-3-2-4-9(11)12(15-16)13(18)14-10-6-8(10)7-17/h2-5,8,10,17H,6-7H2,1H3,(H,14,18)/t8-,10-/m1/s1" 
A1BSR InChIKey         InChI                1.06    KPYFSQUXIWVGBB-PSASIEDQSA-N                                                                                                  
A1BSR SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)N[C@H]2C[C@H]2CO)c3ccccc13"                                                                                      
A1BSR SMILES           CACTVS               3.385   "Cn1nc(C(=O)N[CH]2C[CH]2CO)c3ccccc13"                                                                                        
A1BSR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)N[C@H]3C[C@H]3CO"                                                                                      
A1BSR SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NC3CC3CO"                                                                                              
# 
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 
A1BSR "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-1-methyl-1H-indazole-3-carboxamide"       
A1BSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S},2~{R})-2-(hydroxymethyl)cyclopropyl]-1-methyl-indazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BSR "Create component" 2025-01-15 RCSB 
A1BSR "Initial release"  2025-02-26 RCSB 
# 
