data_A1BRD
# 
_chem_comp.id                                    A1BRD 
_chem_comp.name                                  "(3S)-1-[(7R)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        303.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRD 
_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        7HWK 
_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 
A1BRD N1  N1  N 0 1 N N N N N N 9.991  14.423 22.361 1.080  0.975  0.783  N1  A1BRD 1  
A1BRD C4  C1  C 0 1 Y N N N N N 7.771  11.797 25.614 -2.969 0.956  -0.641 C4  A1BRD 2  
A1BRD C5  C2  C 0 1 Y N N N N N 8.809  11.803 24.677 -2.051 0.406  0.233  C5  A1BRD 3  
A1BRD C6  C3  C 0 1 N N S N N N 9.299  13.207 24.403 -1.327 1.512  0.972  C6  A1BRD 4  
A1BRD C7  C4  C 0 1 N N N N N N 9.275  13.410 22.889 0.041  1.731  0.377  C7  A1BRD 5  
A1BRD C8  C5  C 0 1 N N N N N N 11.013 15.216 23.060 0.920  0.007  1.877  C8  A1BRD 6  
A1BRD C10 C6  C 0 1 N N N N N N 12.169 15.497 20.840 2.820  -1.253 0.856  C10 A1BRD 7  
A1BRD C13 C7  C 0 1 N N N N N N 9.787  14.837 20.968 2.394  1.100  0.137  C13 A1BRD 8  
A1BRD C15 C8  C 0 1 N N N N N N 7.526  13.182 26.155 -2.928 2.465  -0.550 C15 A1BRD 9  
A1BRD O2  O1  O 0 1 N N N N N N 10.512 16.085 18.329 4.829  0.866  -0.893 O2  A1BRD 10 
A1BRD C12 C9  C 0 1 N N N N N N 10.934 14.984 18.695 4.250  -0.199 -0.876 C12 A1BRD 11 
A1BRD N2  N2  N 0 1 N N N N N N 11.281 14.028 17.847 4.860  -1.306 -1.344 N2  A1BRD 12 
A1BRD C11 C10 C 0 1 N N S N N N 11.080 14.646 20.169 2.848  -0.286 -0.329 C11 A1BRD 13 
A1BRD C9  C11 C 0 1 N N N N N N 12.340 15.142 22.322 1.391  -1.367 1.391  C9  A1BRD 14 
A1BRD O1  O2  O 0 1 N N N N N N 8.602  12.679 22.186 0.205  2.586  -0.467 O1  A1BRD 15 
A1BRD C14 C12 C 0 1 N N N N N N 8.253  14.094 25.148 -2.202 2.769  0.778  C14 A1BRD 16 
A1BRD C3  C13 C 0 1 Y N N N N N 7.194  10.571 25.918 -3.753 0.119  -1.423 C3  A1BRD 17 
A1BRD C2  C14 C 0 1 Y N N N N N 7.656  9.420  25.305 -3.588 -1.250 -1.301 C2  A1BRD 18 
A1BRD N   N3  N 0 1 Y N N N N N 9.295  10.702 24.084 -1.915 -0.908 0.320  N   A1BRD 19 
A1BRD C1  C15 C 0 1 Y N N N N N 8.729  9.541  24.399 -2.647 -1.736 -0.404 C1  A1BRD 20 
A1BRD O   O3  O 0 1 N N N N N N 9.172  8.379  23.864 -2.473 -3.075 -0.272 O   A1BRD 21 
A1BRD C   C16 C 0 1 N N N N N N 10.390 8.398  23.114 -1.572 -3.516 0.746  C   A1BRD 22 
A1BRD H   H1  H 0 1 N N N N N N 10.308 13.368 24.811 -1.243 1.268  2.031  H   A1BRD 23 
A1BRD H8  H2  H 0 1 N N N N N N 10.685 16.265 23.111 1.522  0.318  2.731  H8  A1BRD 24 
A1BRD H7  H3  H 0 1 N N N N N N 11.143 14.822 24.079 -0.129 -0.047 2.166  H7  A1BRD 25 
A1BRD H11 H4  H 0 1 N N N N N N 11.892 16.558 20.758 3.167  -2.235 0.533  H11 A1BRD 26 
A1BRD H12 H5  H 0 1 N N N N N N 13.124 15.326 20.321 3.474  -0.879 1.645  H12 A1BRD 27 
A1BRD H15 H6  H 0 1 N N N N N N 9.496  15.898 20.942 2.316  1.768  -0.722 H15 A1BRD 28 
A1BRD H16 H7  H 0 1 N N N N N N 8.989  14.227 20.520 3.115  1.501  0.849  H16 A1BRD 29 
A1BRD H19 H8  H 0 1 N N N N N N 7.952  13.291 27.163 -2.369 2.880  -1.389 H19 A1BRD 30 
A1BRD H20 H9  H 0 1 N N N N N N 6.450  13.408 26.185 -3.939 2.871  -0.530 H20 A1BRD 31 
A1BRD H14 H10 H 0 1 N N N N N N 11.206 14.182 16.862 5.763  -1.250 -1.695 H14 A1BRD 32 
A1BRD H13 H11 H 0 1 N N N N N N 11.618 13.152 18.192 4.397  -2.158 -1.329 H13 A1BRD 33 
A1BRD H1  H12 H 0 1 N N N N N N 11.377 13.590 20.251 2.175  -0.646 -1.108 H1  A1BRD 34 
A1BRD H9  H13 H 0 1 N N N N N N 13.046 15.849 22.781 1.368  -2.074 2.221  H9  A1BRD 35 
A1BRD H10 H14 H 0 1 N N N N N N 12.739 14.120 22.403 0.732  -1.717 0.596  H10 A1BRD 36 
A1BRD H17 H15 H 0 1 N N N N N N 8.761  14.913 25.678 -2.916 2.874  1.595  H17 A1BRD 37 
A1BRD H18 H16 H 0 1 N N N N N N 7.533  14.513 24.430 -1.583 3.662  0.686  H18 A1BRD 38 
A1BRD H6  H17 H 0 1 N N N N N N 6.386  10.516 26.632 -4.477 0.527  -2.112 H6  A1BRD 39 
A1BRD H5  H18 H 0 1 N N N N N N 7.209  8.459  25.514 -4.182 -1.929 -1.895 H5  A1BRD 40 
A1BRD H3  H19 H 0 1 N N N N N N 10.612 7.384  22.749 -0.562 -3.185 0.505  H3  A1BRD 41 
A1BRD H4  H20 H 0 1 N N N N N N 10.283 9.081  22.258 -1.874 -3.095 1.705  H4  A1BRD 42 
A1BRD H2  H21 H 0 1 N N N N N N 11.212 8.744  23.758 -1.594 -4.604 0.804  H2  A1BRD 43 
# 
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 
A1BRD C   O   SING N N 1  
A1BRD O   C1  SING N N 2  
A1BRD C1  C2  DOUB Y N 3  
A1BRD C2  C3  SING Y N 4  
A1BRD C3  C4  DOUB Y N 5  
A1BRD C4  C5  SING Y N 6  
A1BRD N   C5  DOUB Y N 7  
A1BRD C1  N   SING Y N 8  
A1BRD C5  C6  SING N N 9  
A1BRD C6  C7  SING N N 10 
A1BRD O1  C7  DOUB N N 11 
A1BRD C7  N1  SING N N 12 
A1BRD N1  C8  SING N N 13 
A1BRD C8  C9  SING N N 14 
A1BRD C9  C10 SING N N 15 
A1BRD C10 C11 SING N N 16 
A1BRD C11 C12 SING N N 17 
A1BRD N2  C12 SING N N 18 
A1BRD C12 O2  DOUB N N 19 
A1BRD C13 C11 SING N N 20 
A1BRD N1  C13 SING N N 21 
A1BRD C14 C6  SING N N 22 
A1BRD C15 C14 SING N N 23 
A1BRD C4  C15 SING N N 24 
A1BRD C6  H   SING N N 25 
A1BRD C8  H8  SING N N 26 
A1BRD C8  H7  SING N N 27 
A1BRD C10 H11 SING N N 28 
A1BRD C10 H12 SING N N 29 
A1BRD C13 H15 SING N N 30 
A1BRD C13 H16 SING N N 31 
A1BRD C15 H19 SING N N 32 
A1BRD C15 H20 SING N N 33 
A1BRD N2  H14 SING N N 34 
A1BRD N2  H13 SING N N 35 
A1BRD C11 H1  SING N N 36 
A1BRD C9  H9  SING N N 37 
A1BRD C9  H10 SING N N 38 
A1BRD C14 H17 SING N N 39 
A1BRD C14 H18 SING N N 40 
A1BRD C3  H6  SING N N 41 
A1BRD C2  H5  SING N N 42 
A1BRD C   H3  SING N N 43 
A1BRD C   H4  SING N N 44 
A1BRD C   H2  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 
A1BRD SMILES           ACDLabs              14.52   "O=C(C1CCc2ccc(OC)nc21)N1CCCC(C1)C(N)=O"                                                                                                       
A1BRD InChI            InChI                1.06    "InChI=1S/C16H21N3O3/c1-22-13-7-5-10-4-6-12(14(10)18-13)16(21)19-8-2-3-11(9-19)15(17)20/h5,7,11-12H,2-4,6,8-9H2,1H3,(H2,17,20)/t11-,12+/m0/s1" 
A1BRD InChIKey         InChI                1.06    ZDYXIBCIXYHKOA-NWDGAFQWSA-N                                                                                                                    
A1BRD SMILES_CANONICAL CACTVS               3.385   "COc1ccc2CC[C@H](C(=O)N3CCC[C@@H](C3)C(N)=O)c2n1"                                                                                              
A1BRD SMILES           CACTVS               3.385   "COc1ccc2CC[CH](C(=O)N3CCC[CH](C3)C(N)=O)c2n1"                                                                                                 
A1BRD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc2c(n1)[C@H](CC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                            
A1BRD SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc2c(n1)C(CC2)C(=O)N3CCCC(C3)C(=O)N"                                                                                                     
# 
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 
A1BRD "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(7R)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]piperidine-3-carboxamide"             
A1BRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(7~{S})-2-methoxy-6,7-dihydro-5~{H}-cyclopenta[b]pyridin-7-yl]carbonyl]piperidine-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 
A1BRD "Create component" 2025-01-14 RCSB 
A1BRD "Initial release"  2025-02-26 RCSB 
# 
