data_A1B5M
# 
_chem_comp.id                                    A1B5M 
_chem_comp.name                                  "(3S)-1-[(1-methyl-1H-pyrazol-4-yl)sulfamoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        287.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5M 
_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        7I71 
_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 
A1B5M N1  N1  N 0 1 N N N N N N 9.139  11.982 24.337 1.568  1.045  -1.162 N1  A1B5M 1  
A1B5M N3  N2  N 0 1 N N N N N N 11.718 13.588 17.938 -5.254 -1.057 -0.138 N3  A1B5M 2  
A1B5M C4  C1  C 0 1 N N N N N N 12.667 14.015 22.572 -1.704 -0.203 2.349  C4  A1B5M 3  
A1B5M C5  C2  C 0 1 N N N N N N 12.556 14.619 21.165 -2.749 -0.941 1.510  C5  A1B5M 4  
A1B5M C6  C3  C 0 1 N N S N N N 11.513 13.855 20.335 -2.954 -0.204 0.184  C6  A1B5M 5  
A1B5M C7  C4  C 0 1 N N N N N N 11.367 14.413 18.929 -4.006 -0.914 -0.628 C7  A1B5M 6  
A1B5M C8  C5  C 0 1 N N N N N N 10.159 13.888 21.047 -1.635 -0.184 -0.594 C8  A1B5M 7  
A1B5M O2  O1  O 0 1 N N N N N N 10.867 15.530 18.734 -3.731 -1.358 -1.723 O2  A1B5M 8  
A1B5M C3  C6  C 0 1 N N N N N N 11.310 13.981 23.242 -0.370 -0.182 1.595  C3  A1B5M 9  
A1B5M N2  N3  N 0 1 N N N N N N 10.293 13.312 22.400 -0.590 0.394  0.262  N2  A1B5M 10 
A1B5M S   S1  S 0 1 N N N N N N 8.887  13.035 23.123 0.323  1.670  -0.267 S   A1B5M 11 
A1B5M O   O2  O 0 1 N N N N N N 8.044  12.438 22.137 0.912  2.249  0.890  O   A1B5M 12 
A1B5M O1  O3  O 0 1 N N N N N N 8.439  14.226 23.779 -0.494 2.401  -1.171 O1  A1B5M 13 
A1B5M C2  C7  C 0 1 Y N N N N N 9.376  10.615 24.066 2.514  0.196  -0.556 C2  A1B5M 14 
A1B5M C1  C8  C 0 1 Y N N N N N 10.197 10.072 23.105 2.986  -0.969 -1.068 C1  A1B5M 15 
A1B5M C9  C9  C 0 1 Y N N N N N 8.798  9.524  24.711 3.139  0.407  0.681  C9  A1B5M 16 
A1B5M N4  N4  N 0 1 Y N N N N N 9.216  8.378  24.196 3.953  -0.593 0.908  N4  A1B5M 17 
A1B5M N   N5  N 0 1 Y N N N N N 10.081 8.741  23.218 3.878  -1.477 -0.177 N   A1B5M 18 
A1B5M C   C10 C 0 1 N N N N N N 10.812 7.722  22.477 4.631  -2.725 -0.326 C   A1B5M 19 
A1B5M H5  H1  H 0 1 N N N N N N 8.329  12.021 24.923 1.643  1.260  -2.105 H5  A1B5M 20 
A1B5M H13 H2  H 0 1 N N N N N N 11.580 13.863 16.986 -5.475 -0.702 0.738  H13 A1B5M 21 
A1B5M H12 H3  H 0 1 N N N N N N 12.118 12.696 18.148 -5.931 -1.514 -0.661 H12 A1B5M 22 
A1B5M H8  H4  H 0 1 N N N N N N 13.354 14.627 23.176 -2.037 0.820  2.527  H8  A1B5M 23 
A1B5M H9  H5  H 0 1 N N N N N N 13.059 12.990 22.496 -1.575 -0.714 3.303  H9  A1B5M 24 
A1B5M H10 H6  H 0 1 N N N N N N 12.253 15.673 21.246 -2.403 -1.956 1.311  H10 A1B5M 25 
A1B5M H11 H7  H 0 1 N N N N N N 13.534 14.556 20.665 -3.692 -0.979 2.055  H11 A1B5M 26 
A1B5M H   H8  H 0 1 N N N N N N 11.837 12.806 20.260 -3.276 0.818  0.383  H   A1B5M 27 
A1B5M H14 H9  H 0 1 N N N N N N 9.813  14.929 21.126 -1.359 -1.201 -0.872 H14 A1B5M 28 
A1B5M H15 H10 H 0 1 N N N N N N 9.429  13.301 20.471 -1.750 0.422  -1.493 H15 A1B5M 29 
A1B5M H7  H11 H 0 1 N N N N N N 10.985 15.013 23.439 0.349  0.427  2.143  H7  A1B5M 30 
A1B5M H6  H12 H 0 1 N N N N N N 11.397 13.436 24.194 0.010  -1.199 1.498  H6  A1B5M 31 
A1B5M H4  H13 H 0 1 N N N N N N 10.813 10.611 22.400 2.704  -1.412 -2.012 H4  A1B5M 32 
A1B5M H16 H14 H 0 1 N N N N N N 8.097  9.603  25.529 2.978  1.251  1.335  H16 A1B5M 33 
A1B5M H2  H15 H 0 1 N N N N N N 10.532 6.726  22.850 5.576  -2.522 -0.829 H2  A1B5M 34 
A1B5M H1  H16 H 0 1 N N N N N N 10.563 7.797  21.408 4.828  -3.150 0.659  H1  A1B5M 35 
A1B5M H3  H17 H 0 1 N N N N N N 11.893 7.874  22.613 4.049  -3.432 -0.917 H3  A1B5M 36 
# 
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 
A1B5M C  N   SING N N 1  
A1B5M N  C1  SING Y N 2  
A1B5M C1 C2  DOUB Y N 3  
A1B5M C2 N1  SING N N 4  
A1B5M N1 S   SING N N 5  
A1B5M O  S   DOUB N N 6  
A1B5M O1 S   DOUB N N 7  
A1B5M S  N2  SING N N 8  
A1B5M N2 C3  SING N N 9  
A1B5M C3 C4  SING N N 10 
A1B5M C4 C5  SING N N 11 
A1B5M C5 C6  SING N N 12 
A1B5M C6 C7  SING N N 13 
A1B5M N3 C7  SING N N 14 
A1B5M C7 O2  DOUB N N 15 
A1B5M C8 C6  SING N N 16 
A1B5M N2 C8  SING N N 17 
A1B5M C9 C2  SING Y N 18 
A1B5M N4 C9  DOUB Y N 19 
A1B5M N  N4  SING Y N 20 
A1B5M N1 H5  SING N N 21 
A1B5M N3 H13 SING N N 22 
A1B5M N3 H12 SING N N 23 
A1B5M C4 H8  SING N N 24 
A1B5M C4 H9  SING N N 25 
A1B5M C5 H10 SING N N 26 
A1B5M C5 H11 SING N N 27 
A1B5M C6 H   SING N N 28 
A1B5M C8 H14 SING N N 29 
A1B5M C8 H15 SING N N 30 
A1B5M C3 H7  SING N N 31 
A1B5M C3 H6  SING N N 32 
A1B5M C1 H4  SING N N 33 
A1B5M C9 H16 SING N N 34 
A1B5M C  H2  SING N N 35 
A1B5M C  H1  SING N N 36 
A1B5M C  H3  SING N N 37 
# 
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 
A1B5M SMILES           ACDLabs              14.52   "O=S(=O)(Nc1cn(C)nc1)N1CCCC(C1)C(N)=O"                                                                                    
A1B5M InChI            InChI                1.06    "InChI=1S/C10H17N5O3S/c1-14-7-9(5-12-14)13-19(17,18)15-4-2-3-8(6-15)10(11)16/h5,7-8,13H,2-4,6H2,1H3,(H2,11,16)/t8-/m0/s1" 
A1B5M InChIKey         InChI                1.06    LHMBTQSMJAKEKA-QMMMGPOBSA-N                                                                                               
A1B5M SMILES_CANONICAL CACTVS               3.385   "Cn1cc(N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O)cn1"                                                                             
A1B5M SMILES           CACTVS               3.385   "Cn1cc(N[S](=O)(=O)N2CCC[CH](C2)C(N)=O)cn1"                                                                               
A1B5M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NS(=O)(=O)N2CCC[C@@H](C2)C(=O)N"                                                                               
A1B5M SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NS(=O)(=O)N2CCCC(C2)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 
A1B5M "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-methyl-1H-pyrazol-4-yl)sulfamoyl]piperidine-3-carboxamide" 
A1B5M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(1-methylpyrazol-4-yl)sulfamoyl]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 
A1B5M "Create component" 2025-03-24 RCSB 
A1B5M "Initial release"  2025-04-02 RCSB 
# 
