data_A1BOD
# 
_chem_comp.id                                    A1BOD 
_chem_comp.name                                  "(3S)-N~1~-(cyclopropylmethyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        225.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOD 
_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        7HV7 
_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 
A1BOD N1  N1  N 0 1 N N N N N N 9.130  15.493 22.104 0.322  0.154  -0.490 N1  A1BOD 1  
A1BOD C4  C1  C 0 1 N N N N N N 10.202 16.147 22.870 0.291  1.619  -0.596 C4  A1BOD 2  
A1BOD C5  C2  C 0 1 N N N N N N 8.529  14.324 22.478 -0.815 -0.544 -0.299 C5  A1BOD 3  
A1BOD C6  C3  C 0 1 N N N N N N 8.306  12.605 24.241 -3.195 -0.650 0.214  C6  A1BOD 4  
A1BOD C7  C4  C 0 1 N N N N N N 9.024  11.281 24.010 -4.367 0.318  0.387  C7  A1BOD 5  
A1BOD C8  C5  C 0 1 N N N N N N 10.527 11.208 24.051 -5.706 -0.268 0.839  C8  A1BOD 6  
A1BOD C10 C6  C 0 1 N N N N N N 9.015  15.946 20.713 1.614  -0.535 -0.601 C10 A1BOD 7  
A1BOD O1  O1  O 0 1 N N N N N N 7.573  13.888 21.860 -0.790 -1.760 -0.305 O1  A1BOD 8  
A1BOD N2  N2  N 0 1 N N N N N N 8.991  13.729 23.596 -1.980 0.105  -0.103 N2  A1BOD 9  
A1BOD C9  C7  C 0 1 N N N N N N 9.800  11.013 22.767 -5.527 0.207  -0.604 C9  A1BOD 10 
A1BOD C3  C8  C 0 1 N N N N N N 11.540 15.914 22.178 1.275  2.208  0.420  C3  A1BOD 11 
A1BOD C2  C9  C 0 1 N N N N N N 11.475 16.430 20.738 2.658  1.590  0.201  C2  A1BOD 12 
A1BOD C1  C10 C 0 1 N N S N N N 10.335 15.716 19.971 2.586  0.072  0.415  C1  A1BOD 13 
A1BOD C   C11 C 0 1 N N N N N N 10.242 16.173 18.526 3.957  -0.527 0.230  C   A1BOD 14 
A1BOD O   O2  O 0 1 N N N N N N 9.795  17.292 18.241 4.898  0.186  -0.046 O   A1BOD 15 
A1BOD N   N3  N 0 1 N N N N N N 10.652 15.296 17.608 4.136  -1.855 0.370  N   A1BOD 16 
A1BOD H8  H1  H 0 1 N N N N N N 10.236 15.725 23.885 0.582  1.919  -1.602 H8  A1BOD 17 
A1BOD H7  H2  H 0 1 N N N N N N 10.003 17.227 22.929 -0.715 1.980  -0.384 H7  A1BOD 18 
A1BOD H10 H3  H 0 1 N N N N N N 8.255  12.796 25.323 -3.045 -1.208 1.139  H10 A1BOD 19 
A1BOD H11 H4  H 0 1 N N N N N N 7.287  12.531 23.833 -3.414 -1.344 -0.597 H11 A1BOD 20 
A1BOD H12 H5  H 0 1 N N N N N N 8.510  10.406 24.434 -4.105 1.313  0.748  H12 A1BOD 21 
A1BOD H13 H6  H 0 1 N N N N N N 11.119 12.121 24.216 -5.753 -1.342 1.013  H13 A1BOD 22 
A1BOD H14 H7  H 0 1 N N N N N N 11.024 10.356 24.538 -6.326 0.343  1.496  H14 A1BOD 23 
A1BOD H18 H8  H 0 1 N N N N N N 8.214  15.383 20.212 1.482  -1.597 -0.390 H18 A1BOD 24 
A1BOD H17 H9  H 0 1 N N N N N N 8.773  17.019 20.699 2.010  -0.410 -1.609 H17 A1BOD 25 
A1BOD H9  H10 H 0 1 N N N N N N 9.838  14.069 24.003 -2.014 1.072  -0.171 H9  A1BOD 26 
A1BOD H15 H11 H 0 1 N N N N N N 9.859  11.781 21.982 -6.028 1.130  -0.897 H15 A1BOD 27 
A1BOD H16 H12 H 0 1 N N N N N N 9.765  10.016 22.303 -5.455 -0.555 -1.380 H16 A1BOD 28 
A1BOD H6  H13 H 0 1 N N N N N N 11.765 14.837 22.170 1.334  3.288  0.286  H6  A1BOD 29 
A1BOD H5  H14 H 0 1 N N N N N N 12.331 16.450 22.723 0.933  1.984  1.430  H5  A1BOD 30 
A1BOD H4  H15 H 0 1 N N N N N N 12.433 16.230 20.236 2.990  1.794  -0.817 H4  A1BOD 31 
A1BOD H3  H16 H 0 1 N N N N N N 11.285 17.513 20.747 3.366  2.025  0.906  H3  A1BOD 32 
A1BOD H   H17 H 0 1 N N N N N N 10.547 14.637 19.978 2.231  -0.137 1.423  H   A1BOD 33 
A1BOD H1  H18 H 0 1 N N N N N N 10.606 15.530 16.637 3.383  -2.426 0.590  H1  A1BOD 34 
A1BOD H2  H19 H 0 1 N N N N N N 11.005 14.404 17.891 5.018  -2.241 0.251  H2  A1BOD 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 
A1BOD N   C   SING N N 1  
A1BOD O   C   DOUB N N 2  
A1BOD C   C1  SING N N 3  
A1BOD C1  C2  SING N N 4  
A1BOD C2  C3  SING N N 5  
A1BOD C3  C4  SING N N 6  
A1BOD C4  N1  SING N N 7  
A1BOD N1  C5  SING N N 8  
A1BOD C5  O1  DOUB N N 9  
A1BOD N2  C5  SING N N 10 
A1BOD C6  N2  SING N N 11 
A1BOD C7  C6  SING N N 12 
A1BOD C7  C8  SING N N 13 
A1BOD C8  C9  SING N N 14 
A1BOD C9  C7  SING N N 15 
A1BOD C10 N1  SING N N 16 
A1BOD C1  C10 SING N N 17 
A1BOD C4  H8  SING N N 18 
A1BOD C4  H7  SING N N 19 
A1BOD C6  H10 SING N N 20 
A1BOD C6  H11 SING N N 21 
A1BOD C7  H12 SING N N 22 
A1BOD C8  H13 SING N N 23 
A1BOD C8  H14 SING N N 24 
A1BOD C10 H18 SING N N 25 
A1BOD C10 H17 SING N N 26 
A1BOD N2  H9  SING N N 27 
A1BOD C9  H15 SING N N 28 
A1BOD C9  H16 SING N N 29 
A1BOD C3  H6  SING N N 30 
A1BOD C3  H5  SING N N 31 
A1BOD C2  H4  SING N N 32 
A1BOD C2  H3  SING N N 33 
A1BOD C1  H   SING N N 34 
A1BOD N   H1  SING N N 35 
A1BOD N   H2  SING N N 36 
# 
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 
A1BOD SMILES           ACDLabs              14.52   "O=C(NCC1CC1)N1CCCC(C1)C(N)=O"                                                                              
A1BOD InChI            InChI                1.06    "InChI=1S/C11H19N3O2/c12-10(15)9-2-1-5-14(7-9)11(16)13-6-8-3-4-8/h8-9H,1-7H2,(H2,12,15)(H,13,16)/t9-/m0/s1" 
A1BOD InChIKey         InChI                1.06    FPQQXSDKENBGCM-VIFPVBQESA-N                                                                                 
A1BOD SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)NCC2CC2"                                                                          
A1BOD SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)NCC2CC2"                                                                           
A1BOD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)NCC2CC2)C(=O)N"                                                                       
A1BOD SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)NCC2CC2)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 
A1BOD "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(cyclopropylmethyl)piperidine-1,3-dicarboxamide"     
A1BOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(cyclopropylmethyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BOD "Create component" 2025-01-10 RCSB 
A1BOD "Initial release"  2025-02-26 RCSB 
# 
