data_A1BIO
# 
_chem_comp.id                                    A1BIO 
_chem_comp.name                                  "2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine-6-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H11 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-01 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        314.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIO 
_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        9EDX 
_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 
A1BIO C13  C1  C 0 1 Y N N N N N 24.038 -21.761 -15.909 4.133  0.721  0.053  C13  A1BIO 1  
A1BIO C15  C2  C 0 1 N N N N N N 22.158 -22.671 -17.341 5.718  -1.168 -0.029 C15  A1BIO 2  
A1BIO C17  C3  C 0 1 Y N N N N N 22.066 -20.447 -16.157 3.316  -1.551 -0.059 C17  A1BIO 3  
A1BIO C20  C4  C 0 1 Y N N N N N 26.584 -18.189 -13.873 -1.116 2.033  1.201  C20  A1BIO 4  
A1BIO C21  C5  C 0 1 Y N N N N N 27.709 -17.900 -13.117 -1.777 3.242  1.219  C21  A1BIO 5  
A1BIO C24  C6  C 0 1 Y N N N N N 25.271 -17.788 -11.914 -0.266 2.623  -0.968 C24  A1BIO 6  
A1BIO C02  C7  C 0 1 Y N N N N N 22.351 -13.797 -12.312 -4.331 -1.741 -0.116 C02  A1BIO 7  
A1BIO C03  C8  C 0 1 Y N N N N N 21.445 -14.819 -12.087 -3.474 -2.520 0.645  C03  A1BIO 8  
A1BIO C04  C9  C 0 1 Y N N N N N 21.635 -16.052 -12.690 -2.123 -2.240 0.670  C04  A1BIO 9  
A1BIO C05  C10 C 0 1 Y N N N N N 23.445 -14.008 -13.135 -3.835 -0.681 -0.858 C05  A1BIO 10 
A1BIO C06  C11 C 0 1 Y N N N N N 23.635 -15.238 -13.741 -2.486 -0.394 -0.838 C06  A1BIO 11 
A1BIO C07  C12 C 0 1 Y N N N N N 22.730 -16.261 -13.516 -1.621 -1.171 -0.070 C07  A1BIO 12 
A1BIO C08  C13 C 0 1 Y N N N N N 22.936 -17.622 -14.170 -0.170 -0.866 -0.045 C08  A1BIO 13 
A1BIO C11  C14 C 0 1 Y N N N N N 23.815 -19.599 -14.826 1.789  0.257  0.026  C11  A1BIO 14 
A1BIO C12  C15 C 0 1 Y N N N N N 24.566 -20.774 -15.104 2.853  1.176  0.069  C12  A1BIO 15 
A1BIO C14  C16 C 0 1 Y N N N N N 22.779 -21.601 -16.442 4.374  -0.673 -0.012 C14  A1BIO 16 
A1BIO C18  C17 C 0 1 Y N N N N N 24.067 -18.440 -14.058 0.399  0.422  0.025  C18  A1BIO 17 
A1BIO C19  C18 C 0 1 Y N N N N N 25.339 -18.130 -13.261 -0.334 1.704  0.087  C19  A1BIO 18 
A1BIO C23  C19 C 0 1 Y N N N N N 26.448 -17.515 -11.234 -0.956 3.812  -0.863 C23  A1BIO 19 
A1BIO F01  F1  F 0 1 N N N N N N 22.174 -12.581 -11.722 -5.653 -2.019 -0.139 F01  A1BIO 20 
A1BIO N09  N1  N 0 1 Y N N N N N 22.046 -18.248 -14.956 0.804  -1.754 -0.072 N09  A1BIO 21 
A1BIO N10  N2  N 0 1 Y N N N N N 22.616 -19.476 -15.350 2.036  -1.089 -0.043 N10  A1BIO 22 
A1BIO N16  N3  N 0 1 N N N N N N 21.681 -23.453 -18.008 6.784  -1.561 -0.043 N16  A1BIO 23 
A1BIO N22  N4  N 0 1 Y N N N N N 27.618 -17.574 -11.842 -1.682 4.083  0.206  N22  A1BIO 24 
A1BIO H131 H1  H 0 0 N N N N N N 24.608 -22.654 -16.120 4.959  1.416  0.086  H131 A1BIO 25 
A1BIO H171 H2  H 0 0 N N N N N N 21.077 -20.309 -16.569 3.503  -2.614 -0.109 H171 A1BIO 26 
A1BIO H201 H3  H 0 0 N N N N N N 26.674 -18.454 -14.916 -1.195 1.352  2.036  H201 A1BIO 27 
A1BIO H211 H4  H 0 0 N N N N N N 28.683 -17.943 -13.582 -2.383 3.505  2.074  H211 A1BIO 28 
A1BIO H241 H5  H 0 0 N N N N N N 24.319 -17.736 -11.407 0.326  2.408  -1.845 H241 A1BIO 29 
A1BIO H031 H6  H 0 0 N N N N N N 20.593 -14.656 -11.444 -3.864 -3.348 1.219  H031 A1BIO 30 
A1BIO H041 H7  H 0 0 N N N N N N 20.930 -16.851 -12.517 -1.456 -2.848 1.264  H041 A1BIO 31 
A1BIO H051 H8  H 0 0 N N N N N N 24.152 -13.210 -13.305 -4.506 -0.079 -1.452 H051 A1BIO 32 
A1BIO H061 H9  H 0 0 N N N N N N 24.486 -15.399 -14.387 -2.101 0.433  -1.417 H061 A1BIO 33 
A1BIO H121 H10 H 0 0 N N N N N N 25.553 -20.894 -14.683 2.654  2.236  0.115  H121 A1BIO 34 
A1BIO H231 H11 H 0 0 N N N N N N 26.407 -17.249 -10.188 -0.902 4.531  -1.667 H231 A1BIO 35 
# 
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 
A1BIO C02 F01  SING N N 1  
A1BIO C04 C03  DOUB Y N 2  
A1BIO C03 C02  SING Y N 3  
A1BIO C05 C02  DOUB Y N 4  
A1BIO C06 C05  SING Y N 5  
A1BIO C07 C06  DOUB Y N 6  
A1BIO C08 C07  SING N N 7  
A1BIO N09 C08  DOUB Y N 8  
A1BIO N10 N09  SING Y N 9  
A1BIO C11 N10  SING Y N 10 
A1BIO C13 C12  DOUB Y N 11 
A1BIO C14 C13  SING Y N 12 
A1BIO N16 C15  TRIP N N 13 
A1BIO C15 C14  SING N N 14 
A1BIO C17 C14  DOUB Y N 15 
A1BIO C12 C11  SING Y N 16 
A1BIO C18 C11  DOUB Y N 17 
A1BIO C19 C18  SING N N 18 
A1BIO C20 C19  DOUB Y N 19 
A1BIO C21 C20  SING Y N 20 
A1BIO N22 C21  DOUB Y N 21 
A1BIO C23 N22  SING Y N 22 
A1BIO C24 C23  DOUB Y N 23 
A1BIO C04 C07  SING Y N 24 
A1BIO C08 C18  SING Y N 25 
A1BIO N10 C17  SING Y N 26 
A1BIO C19 C24  SING Y N 27 
A1BIO C13 H131 SING N N 28 
A1BIO C17 H171 SING N N 29 
A1BIO C20 H201 SING N N 30 
A1BIO C21 H211 SING N N 31 
A1BIO C24 H241 SING N N 32 
A1BIO C03 H031 SING N N 33 
A1BIO C04 H041 SING N N 34 
A1BIO C05 H051 SING N N 35 
A1BIO C06 H061 SING N N 36 
A1BIO C12 H121 SING N N 37 
A1BIO C23 H231 SING N N 38 
# 
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 
A1BIO SMILES           ACDLabs              14.52   "Fc1ccc(cc1)c1nn2cc(ccc2c1c1ccncc1)C#N"                                                                    
A1BIO InChI            InChI                1.06    "InChI=1S/C19H11FN4/c20-16-4-2-15(3-5-16)19-18(14-7-9-22-10-8-14)17-6-1-13(11-21)12-24(17)23-19/h1-10,12H" 
A1BIO InChIKey         InChI                1.06    LQQPWBQKAOPXPO-UHFFFAOYSA-N                                                                                
A1BIO SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1)c2nn3cc(ccc3c2c4ccncc4)C#N"                                                                    
A1BIO SMILES           CACTVS               3.385   "Fc1ccc(cc1)c2nn3cc(ccc3c2c4ccncc4)C#N"                                                                    
A1BIO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c(c3ccc(cn3n2)C#N)c4ccncc4)F"                                                                  
A1BIO SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c(c3ccc(cn3n2)C#N)c4ccncc4)F"                                                                  
# 
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 
A1BIO "SYSTEMATIC NAME" ACDLabs              14.52   "(8S)-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine-6-carbonitrile" 
A1BIO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(4-fluorophenyl)-3-pyridin-4-yl-pyrazolo[1,5-a]pyridine-6-carbonitrile"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIO "Create component" 2024-12-01 RCSB 
A1BIO "Initial release"  2025-01-08 RCSB 
# 
