data_A1BVR
# 
_chem_comp.id                                    A1BVR 
_chem_comp.name                                  "5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Br Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-31 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        431.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVR 
_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        9N36 
_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 
A1BVR C10 C1  C  0 1 N N N N N N 119.976 128.278 124.511 0.242  0.119  -1.090 C10 A1BVR 1  
A1BVR C15 C2  C  0 1 N N N N N N 123.588 127.605 131.457 -7.274 0.066  0.729  C15 A1BVR 2  
A1BVR C17 C3  C  0 1 Y N N N N N 121.825 128.145 129.752 -5.281 0.937  -0.392 C17 A1BVR 3  
A1BVR C20 C4  C  0 1 Y N N N N N 121.348 129.147 122.797 2.420  -0.517 -0.057 C20 A1BVR 4  
A1BVR C21 C5  C  0 1 Y N N N N N 121.956 130.248 123.409 3.230  0.584  0.107  C21 A1BVR 5  
A1BVR C22 C6  C  0 1 Y N N N N N 122.394 131.328 122.632 4.605  0.452  0.003  C22 A1BVR 6  
A1BVR C24 C7  C  0 1 Y N N N N N 122.221 131.307 121.227 5.159  -0.788 -0.266 C24 A1BVR 7  
A1BVR C26 C8  C  0 1 Y N N N N N 121.172 129.128 121.387 2.965  -1.767 -0.326 C26 A1BVR 8  
A1BVR CL1 CL1 CL 0 0 N N N N N N 120.874 128.927 131.042 -6.292 1.821  -1.492 CL1 A1BVR 9  
A1BVR C01 C9  C  0 1 N N N N N N 120.127 127.401 119.683 2.192  -4.137 -0.733 C01 A1BVR 10 
A1BVR N02 N1  N  0 1 N N N N N N 120.489 127.822 121.021 1.951  -2.720 -0.449 N02 A1BVR 11 
A1BVR C03 C10 C  0 1 N N N N N N 120.272 127.072 122.243 0.729  -2.186 -0.277 C03 A1BVR 12 
A1BVR O04 O1  O  0 1 N N N N N N 119.754 126.011 122.322 -0.330 -2.775 -0.327 O04 A1BVR 13 
A1BVR C05 C11 C  0 1 N N N N N N 120.778 127.871 123.369 0.926  -0.713 -0.009 C05 A1BVR 14 
A1BVR C06 C12 C  0 1 N N N N N N 122.087 127.277 123.624 0.380  -0.346 1.368  C06 A1BVR 15 
A1BVR C07 C13 C  0 1 N N N N N N 122.341 126.668 125.004 -1.140 -0.533 1.376  C07 A1BVR 16 
A1BVR N08 N2  N  0 1 N N N N N N 121.654 127.435 126.122 -1.742 0.307  0.333  N08 A1BVR 17 
A1BVR C09 C14 C  0 1 N N N N N N 120.180 127.466 125.778 -1.273 -0.083 -1.003 C09 A1BVR 18 
A1BVR C11 C15 C  0 1 Y N N N N N 122.129 127.484 127.492 -3.133 0.271  0.403  C11 A1BVR 19 
A1BVR C12 C16 C  0 1 Y N N N N N 123.348 126.927 127.830 -3.769 -0.496 1.378  C12 A1BVR 20 
A1BVR N13 N3  N  0 1 Y N N N N N 123.763 126.988 129.083 -5.080 -0.532 1.456  N13 A1BVR 21 
A1BVR C14 C17 C  0 1 Y N N N N N 123.051 127.569 130.029 -5.849 0.146  0.611  C14 A1BVR 22 
A1BVR N16 N4  N  0 1 N N N N N N 123.986 127.631 132.515 -8.404 0.003  0.823  N16 A1BVR 23 
A1BVR C19 C18 C  0 1 Y N N N N N 121.351 128.104 128.454 -3.904 1.002  -0.499 C19 A1BVR 24 
A1BVR C25 C19 C  0 1 Y N N N N N 121.610 130.208 120.612 4.349  -1.892 -0.430 C25 A1BVR 25 
A1BVR BR3 BR1 BR 0 0 N N N N N N 123.241 132.851 123.483 5.721  1.961  0.227  BR3 A1BVR 26 
A1BVR H1  H1  H  0 1 N N N N N N 120.218 129.327 124.738 0.478  1.173  -0.941 H1  A1BVR 27 
A1BVR H2  H2  H  0 1 N N N N N N 118.917 128.200 124.226 0.595  -0.197 -2.072 H2  A1BVR 28 
A1BVR H3  H3  H  0 1 N N N N N N 122.088 130.265 124.481 2.795  1.549  0.317  H3  A1BVR 29 
A1BVR H4  H4  H  0 1 N N N N N N 122.561 132.140 120.629 6.231  -0.890 -0.347 H4  A1BVR 30 
A1BVR H5  H5  H  0 1 N N N N N N 119.647 126.412 119.726 3.263  -4.311 -0.828 H5  A1BVR 31 
A1BVR H6  H6  H  0 1 N N N N N N 119.427 128.129 119.246 1.796  -4.743 0.082  H6  A1BVR 32 
A1BVR H7  H7  H  0 1 N N N N N N 121.032 127.342 119.060 1.695  -4.410 -1.663 H7  A1BVR 33 
A1BVR H8  H8  H  0 1 N N N N N N 122.235 126.479 122.882 0.830  -0.991 2.122  H8  A1BVR 34 
A1BVR H9  H9  H  0 1 N N N N N N 122.839 128.064 123.470 0.619  0.695  1.588  H9  A1BVR 35 
A1BVR H10 H10 H  0 1 N N N N N N 121.967 125.634 125.006 -1.379 -1.579 1.183  H10 A1BVR 36 
A1BVR H11 H11 H  0 1 N N N N N N 123.425 126.666 125.193 -1.537 -0.243 2.349  H11 A1BVR 37 
A1BVR H12 H12 H  0 1 N N N N N N 119.620 127.928 126.604 -1.766 0.533  -1.755 H12 A1BVR 38 
A1BVR H13 H13 H  0 1 N N N N N N 119.818 126.439 125.618 -1.510 -1.132 -1.179 H13 A1BVR 39 
A1BVR H14 H14 H  0 1 N N N N N N 123.955 126.447 127.077 -3.177 -1.064 2.080  H14 A1BVR 40 
A1BVR H15 H15 H  0 1 N N N N N N 120.399 128.544 128.198 -3.437 1.604  -1.264 H15 A1BVR 41 
A1BVR H16 H16 H  0 1 N N N N N N 121.477 130.193 119.540 4.788  -2.856 -0.640 H16 A1BVR 42 
# 
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 
A1BVR C01 N02 SING N N 1  
A1BVR C25 C24 DOUB Y N 2  
A1BVR C25 C26 SING Y N 3  
A1BVR N02 C26 SING N N 4  
A1BVR N02 C03 SING N N 5  
A1BVR C24 C22 SING Y N 6  
A1BVR C26 C20 DOUB Y N 7  
A1BVR C03 O04 DOUB N N 8  
A1BVR C03 C05 SING N N 9  
A1BVR C22 C21 DOUB Y N 10 
A1BVR C22 BR3 SING N N 11 
A1BVR C20 C05 SING N N 12 
A1BVR C20 C21 SING Y N 13 
A1BVR C05 C06 SING N N 14 
A1BVR C05 C10 SING N N 15 
A1BVR C06 C07 SING N N 16 
A1BVR C10 C09 SING N N 17 
A1BVR C07 N08 SING N N 18 
A1BVR C09 N08 SING N N 19 
A1BVR N08 C11 SING N N 20 
A1BVR C11 C12 DOUB Y N 21 
A1BVR C11 C19 SING Y N 22 
A1BVR C12 N13 SING Y N 23 
A1BVR C19 C17 DOUB Y N 24 
A1BVR N13 C14 DOUB Y N 25 
A1BVR C17 C14 SING Y N 26 
A1BVR C17 CL1 SING N N 27 
A1BVR C14 C15 SING N N 28 
A1BVR C15 N16 TRIP N N 29 
A1BVR C10 H1  SING N N 30 
A1BVR C10 H2  SING N N 31 
A1BVR C21 H3  SING N N 32 
A1BVR C24 H4  SING N N 33 
A1BVR C01 H5  SING N N 34 
A1BVR C01 H6  SING N N 35 
A1BVR C01 H7  SING N N 36 
A1BVR C06 H8  SING N N 37 
A1BVR C06 H9  SING N N 38 
A1BVR C07 H10 SING N N 39 
A1BVR C07 H11 SING N N 40 
A1BVR C09 H12 SING N N 41 
A1BVR C09 H13 SING N N 42 
A1BVR C12 H14 SING N N 43 
A1BVR C19 H15 SING N N 44 
A1BVR C25 H16 SING N N 45 
# 
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 
A1BVR SMILES           ACDLabs              14.52   "Clc1cc(cnc1C#N)N1CCC2(CC1)C(=O)N(C)c1ccc(Br)cc12"                                                                                
A1BVR InChI            InChI                1.06    "InChI=1S/C19H16BrClN4O/c1-24-17-3-2-12(20)8-14(17)19(18(24)26)4-6-25(7-5-19)13-9-15(21)16(10-22)23-11-13/h2-3,8-9,11H,4-7H2,1H3" 
A1BVR InChIKey         InChI                1.06    GOIPOWYRLKHJHX-UHFFFAOYSA-N                                                                                                       
A1BVR SMILES_CANONICAL CACTVS               3.385   "CN1C(=O)C2(CCN(CC2)c3cnc(C#N)c(Cl)c3)c4cc(Br)ccc14"                                                                              
A1BVR SMILES           CACTVS               3.385   "CN1C(=O)C2(CCN(CC2)c3cnc(C#N)c(Cl)c3)c4cc(Br)ccc14"                                                                              
A1BVR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccc(cc2C3(C1=O)CCN(CC3)c4cc(c(nc4)C#N)Cl)Br"                                                                                
A1BVR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccc(cc2C3(C1=O)CCN(CC3)c4cc(c(nc4)C#N)Cl)Br"                                                                                
# 
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 
A1BVR "SYSTEMATIC NAME" ACDLabs              14.52   "5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile"        
A1BVR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(5-bromanyl-1-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1'-yl)-3-chloranyl-pyridine-2-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 
A1BVR "Create component" 2025-01-31 RCSB 
A1BVR "Initial release"  2025-05-28 RCSB 
# 
