data_A1AMA
# 
_chem_comp.id                                    A1AMA 
_chem_comp.name                                  "(4S)-4-amino-6-(methanesulfonyl)hexanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        208.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMA 
_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        9BC1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AMA C30 C1  C 0 1 N N S N N N 19.089 1.662  -27.618 0.753  -0.641 0.231  C30 A1AMA 1  
A1AMA C31 C2  C 0 1 N N N N N N 19.937 1.562  -26.339 1.980  0.224  -0.065 C31 A1AMA 2  
A1AMA C32 C3  C 0 1 N N N N N N 20.568 2.886  -25.967 3.246  -0.528 0.349  C32 A1AMA 3  
A1AMA C33 C4  C 0 1 N N N N N N 21.706 2.672  -24.976 4.454  0.325  0.058  C33 A1AMA 4  
A1AMA C36 C5  C 0 1 N N N N N N 18.864 0.292  -28.241 -0.518 0.157  -0.066 C36 A1AMA 5  
A1AMA C37 C6  C 0 1 N N N N N N 18.241 0.531  -29.610 -1.742 -0.662 0.347  C37 A1AMA 6  
A1AMA C39 C7  C 0 1 N N N N N N 18.322 0.095  -32.432 -4.546 -0.856 0.552  C39 A1AMA 7  
A1AMA N29 N1  N 0 1 N N N Y Y N 17.791 2.207  -27.280 0.786  -1.842 -0.615 N29 A1AMA 8  
A1AMA N34 N2  N 0 1 N N N N N N 22.928 3.412  -25.111 5.689  -0.136 0.342  N34 A1AMA 9  
A1AMA O35 O1  O 0 1 N N N N N N 21.548 1.911  -24.085 4.316  1.426  -0.432 O35 A1AMA 10 
A1AMA O40 O2  O 0 1 N N N N N N 19.893 -1.527 -30.697 -3.268 1.433  0.831  O40 A1AMA 11 
A1AMA O41 O3  O 0 1 N N N N N N 20.556 1.124  -31.098 -3.364 0.447  -1.412 O41 A1AMA 12 
A1AMA S38 S1  S 0 1 N N N N N N 19.378 0.012  -30.937 -3.250 0.284  -0.005 S38 A1AMA 13 
A1AMA H1  H1  H 0 1 N N N N N N 19.602 2.313  -28.342 0.761  -0.936 1.280  H1  A1AMA 14 
A1AMA H2  H2  H 0 1 N N N N N N 19.292 1.232  -25.511 2.020  0.445  -1.131 H2  A1AMA 15 
A1AMA H3  H3  H 0 1 N N N N N N 20.735 0.822  -26.500 1.911  1.156  0.497  H3  A1AMA 16 
A1AMA H4  H4  H 0 1 N N N N N N 20.963 3.367  -26.874 3.206  -0.748 1.416  H4  A1AMA 17 
A1AMA H5  H5  H 0 1 N N N N N N 19.806 3.535  -25.510 3.315  -1.459 -0.213 H5  A1AMA 18 
A1AMA H6  H6  H 0 1 N N N N N N 18.184 -0.303 -27.614 -0.500 1.091  0.496  H6  A1AMA 19 
A1AMA H7  H7  H 0 1 N N N N N N 19.822 -0.238 -28.348 -0.569 0.375  -1.133 H7  A1AMA 20 
A1AMA H8  H8  H 0 1 N N N N N N 18.019 1.602  -29.723 -1.761 -1.596 -0.215 H8  A1AMA 21 
A1AMA H9  H9  H 0 1 N N N N N N 17.308 -0.047 -29.688 -1.691 -0.881 1.413  H9  A1AMA 22 
A1AMA H10 H10 H 0 1 N N N N N N 17.514 -0.647 -32.353 -4.482 -1.784 -0.016 H10 A1AMA 23 
A1AMA H11 H11 H 0 1 N N N N N N 17.888 1.102  -32.518 -4.412 -1.068 1.612  H11 A1AMA 24 
A1AMA H12 H12 H 0 1 N N N N N N 18.930 -0.119 -33.323 -5.523 -0.400 0.393  H12 A1AMA 25 
A1AMA H13 H13 H 0 1 N N N Y Y N 17.906 3.110  -26.867 0.780  -1.595 -1.593 H13 A1AMA 26 
A1AMA H14 H14 H 0 1 N Y N Y Y N 17.237 2.287  -28.109 1.583  -2.419 -0.393 H14 A1AMA 27 
A1AMA H16 H16 H 0 1 N N N N N N 23.664 3.288  -24.445 5.799  -1.016 0.734  H16 A1AMA 28 
A1AMA H17 H17 H 0 1 N N N N N N 23.044 4.051  -25.871 6.466  0.413  0.155  H17 A1AMA 29 
# 
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 
A1AMA C39 S38 SING N N 1  
A1AMA O41 S38 DOUB N N 2  
A1AMA S38 O40 DOUB N N 3  
A1AMA S38 C37 SING N N 4  
A1AMA C37 C36 SING N N 5  
A1AMA C36 C30 SING N N 6  
A1AMA C30 N29 SING N N 7  
A1AMA C30 C31 SING N N 8  
A1AMA C31 C32 SING N N 9  
A1AMA C32 C33 SING N N 10 
A1AMA N34 C33 SING N N 11 
A1AMA C33 O35 DOUB N N 12 
A1AMA C30 H1  SING N N 13 
A1AMA C31 H2  SING N N 14 
A1AMA C31 H3  SING N N 15 
A1AMA C32 H4  SING N N 16 
A1AMA C32 H5  SING N N 17 
A1AMA C36 H6  SING N N 18 
A1AMA C36 H7  SING N N 19 
A1AMA C37 H8  SING N N 20 
A1AMA C37 H9  SING N N 21 
A1AMA C39 H10 SING N N 22 
A1AMA C39 H11 SING N N 23 
A1AMA C39 H12 SING N N 24 
A1AMA N29 H13 SING N N 25 
A1AMA N29 H14 SING N N 26 
A1AMA N34 H16 SING N N 27 
A1AMA N34 H17 SING N N 28 
# 
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 
A1AMA SMILES           ACDLabs              12.01 "NC(CCC(N)=O)CCS(C)(=O)=O"                                                               
A1AMA InChI            InChI                1.06  "InChI=1S/C7H16N2O3S/c1-13(11,12)5-4-6(8)2-3-7(9)10/h6H,2-5,8H2,1H3,(H2,9,10)/t6-/m0/s1" 
A1AMA InChIKey         InChI                1.06  HHYQWTBEYJJQQR-LURJTMIESA-N                                                              
A1AMA SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)CC[C@@H](N)CCC(N)=O"                                                        
A1AMA SMILES           CACTVS               3.385 "C[S](=O)(=O)CC[CH](N)CCC(N)=O"                                                          
A1AMA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)CC[C@H](CCC(=O)N)N"                                                           
A1AMA SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)CCC(CCC(=O)N)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 
A1AMA "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-4-amino-6-(methanesulfonyl)hexanamide"   
A1AMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-4-azanyl-6-methylsulfonyl-hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AMA "Create component" 2024-04-11 RCSB 
A1AMA "Modify backbone"  2024-09-25 PDBE 
A1AMA "Modify PCM"       2024-09-27 PDBE 
A1AMA "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AMA 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
