data_A1IIA
# 
_chem_comp.id                                    A1IIA 
_chem_comp.name                                  "(1S)-3-(methylamino)-1-thiophen-2-yl-propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        171.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIA 
_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        9G46 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IIA C01 C1  C 0 1 N N N N N N 29.520 33.024 -1.621  -5.001 -0.310 -0.275 C01 A1IIA 1  
A1IIA N02 N1  N 0 1 N N N N N N 29.157 32.874 -3.050  -3.620 -0.512 -0.732 N02 A1IIA 2  
A1IIA C03 C2  C 0 1 N N N N N N 29.850 33.722 -4.019  -2.659 -0.057 0.281  C03 A1IIA 3  
A1IIA C04 C3  C 0 1 N N N N N N 29.423 33.300 -5.430  -1.234 -0.282 -0.229 C04 A1IIA 4  
A1IIA C05 C4  C 0 1 N N S N N N 30.295 33.995 -6.454  -0.233 0.191  0.826  C05 A1IIA 5  
A1IIA O11 O1  O 0 1 N N N N N N 30.005 35.410 -6.286  -0.354 1.605  0.997  O11 A1IIA 6  
A1IIA C06 C5  C 0 1 Y N N N N N 29.959 33.497 -7.890  1.166  -0.142 0.377  C06 A1IIA 7  
A1IIA S10 S1  S 0 1 Y N N N N N 28.428 33.736 -8.693  2.154  0.851  -0.686 S10 A1IIA 8  
A1IIA C09 C6  C 0 1 Y N N N N N 28.896 32.959 -10.108 3.473  -0.310 -0.595 C09 A1IIA 9  
A1IIA C08 C7  C 0 1 Y N N N N N 30.183 32.504 -9.945  3.118  -1.328 0.190  C08 A1IIA 10 
A1IIA C07 C8  C 0 1 Y N N N N N 30.772 32.826 -8.741  1.847  -1.234 0.730  C07 A1IIA 11 
A1IIA H1  H1  H 0 1 N N N N N N 28.922 32.327 -1.015  -5.692 -0.655 -1.045 H1  A1IIA 12 
A1IIA H2  H2  H 0 1 N N N N N N 30.589 32.800 -1.489  -5.167 -0.875 0.642  H2  A1IIA 13 
A1IIA H3  H3  H 0 1 N N N N N N 29.319 34.056 -1.298  -5.170 0.750  -0.085 H3  A1IIA 14 
A1IIA H4  H4  H 0 1 N N N N N N 28.179 33.065 -3.131  -3.460 -0.050 -1.615 H4  A1IIA 15 
A1IIA H6  H6  H 0 1 N N N N N N 30.938 33.599 -3.908  -2.811 1.005  0.476  H6  A1IIA 16 
A1IIA H7  H7  H 0 1 N N N N N N 29.581 34.775 -3.850  -2.808 -0.620 1.202  H7  A1IIA 17 
A1IIA H8  H8  H 0 1 N N N N N N 28.372 33.580 -5.594  -1.082 -1.344 -0.424 H8  A1IIA 18 
A1IIA H9  H9  H 0 1 N N N N N N 29.532 32.211 -5.535  -1.085 0.281  -1.151 H9  A1IIA 19 
A1IIA H10 H10 H 0 1 N N N N N N 31.354 33.790 -6.240  -0.440 -0.308 1.773  H10 A1IIA 20 
A1IIA H11 H11 H 0 1 N N N N N N 30.222 35.675 -5.400  -0.183 2.114  0.192  H11 A1IIA 21 
A1IIA H12 H12 H 0 1 N N N N N N 28.290 32.838 -10.993 4.423  -0.214 -1.100 H12 A1IIA 22 
A1IIA H13 H13 H 0 1 N N N N N N 30.696 31.935 -10.706 3.774  -2.162 0.391  H13 A1IIA 23 
A1IIA H14 H14 H 0 1 N N N N N N 31.792 32.566 -8.498  1.435  -1.990 1.382  H14 A1IIA 24 
# 
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 
A1IIA C09 C08 DOUB Y N 1  
A1IIA C09 S10 SING Y N 2  
A1IIA C08 C07 SING Y N 3  
A1IIA C07 C06 DOUB Y N 4  
A1IIA S10 C06 SING Y N 5  
A1IIA C06 C05 SING N N 6  
A1IIA C05 O11 SING N N 7  
A1IIA C05 C04 SING N N 8  
A1IIA C04 C03 SING N N 9  
A1IIA C03 N02 SING N N 10 
A1IIA N02 C01 SING N N 11 
A1IIA C01 H1  SING N N 12 
A1IIA C01 H2  SING N N 13 
A1IIA C01 H3  SING N N 14 
A1IIA N02 H4  SING N N 15 
A1IIA C03 H6  SING N N 16 
A1IIA C03 H7  SING N N 17 
A1IIA C04 H8  SING N N 18 
A1IIA C04 H9  SING N N 19 
A1IIA C05 H10 SING N N 20 
A1IIA O11 H11 SING N N 21 
A1IIA C09 H12 SING N N 22 
A1IIA C08 H13 SING N N 23 
A1IIA C07 H14 SING N N 24 
# 
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 
A1IIA InChI            InChI                1.06  "InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1" 
A1IIA InChIKey         InChI                1.06  YEJVVFOJMOHFRL-ZETCQYMHSA-N                                                       
A1IIA SMILES_CANONICAL CACTVS               3.385 "CNCC[C@H](O)c1sccc1"                                                             
A1IIA SMILES           CACTVS               3.385 "CNCC[CH](O)c1sccc1"                                                              
A1IIA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCC[C@@H](c1cccs1)O"                                                            
A1IIA SMILES           "OpenEye OEToolkits" 2.0.7 "CNCCC(c1cccs1)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IIA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{S})-3-(methylamino)-1-thiophen-2-yl-propan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIA "Create component" 2024-07-16 PDBE 
A1IIA "Initial release"  2025-07-23 RCSB 
# 
