data_A1CFW
# 
_chem_comp.id                                    A1CFW 
_chem_comp.name                                  "(E)-2-(5-methylthiophen-2-yl)ethen-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-09 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        139.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFW 
_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        7IF6 
_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 
A1CFW C01 C1 C 0 1 N N N N N N 24.588 -0.960 59.564 3.434  -0.731 0.003  C01 A1CFW 1  
A1CFW C02 C2 C 0 1 Y N N N N N 25.318 0.336  59.851 2.071  -0.088 0.002  C02 A1CFW 2  
A1CFW C03 C3 C 0 1 Y N N N N N 24.808 1.483  60.359 1.843  1.228  -0.000 C03 A1CFW 3  
A1CFW C04 C4 C 0 1 Y N N N N N 25.777 2.535  60.497 0.511  1.591  -0.001 C04 A1CFW 4  
A1CFW C05 C5 C 0 1 Y N N N N N 27.015 2.232  60.099 -0.355 0.554  0.001  C05 A1CFW 5  
A1CFW C06 C6 C 0 1 N N N N N N 28.263 3.091  60.085 -1.821 0.672  -0.000 C06 A1CFW 6  
A1CFW C07 C7 C 0 1 N N N N N N 28.794 3.469  58.669 -2.580 -0.430 0.002  C07 A1CFW 7  
A1CFW N08 N1 N 0 1 N N N N N N 30.178 4.129  58.640 -3.962 -0.319 0.001  N08 A1CFW 8  
A1CFW S09 S1 S 0 1 Y N N N N N 26.980 0.583  59.524 0.543  -0.958 -0.003 S09 A1CFW 9  
A1CFW H1  H1 H 0 1 N N N N N N 25.288 -1.686 59.125 3.763  -0.884 1.031  H1  A1CFW 10 
A1CFW H2  H2 H 0 1 N N N N N N 24.179 -1.365 60.501 3.382  -1.692 -0.509 H2  A1CFW 11 
A1CFW H3  H3 H 0 1 N N N N N N 23.767 -0.769 58.857 4.142  -0.082 -0.513 H3  A1CFW 12 
A1CFW H4  H4 H 0 1 N N N N N N 23.770 1.596  60.635 2.642  1.954  -0.001 H4  A1CFW 13 
A1CFW H5  H5 H 0 1 N N N N N N 25.521 3.506  60.896 0.188  2.622  -0.003 H5  A1CFW 14 
A1CFW H6  H6 H 0 1 N N N N N N 28.750 3.418  60.992 -2.284 1.648  -0.002 H6  A1CFW 15 
A1CFW H7  H7 H 0 1 N N N N N N 28.226 3.279  57.770 -2.117 -1.406 0.004  H7  A1CFW 16 
A1CFW H8  H8 H 0 1 N N N N N N 30.431 4.333  57.694 -4.378 0.557  -0.001 H8  A1CFW 17 
A1CFW H9  H9 H 0 1 N N N N N N 30.154 4.977  59.169 -4.513 -1.118 0.003  H9  A1CFW 18 
# 
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 
A1CFW N08 C07 SING N N 1  
A1CFW C07 C06 DOUB N E 2  
A1CFW S09 C02 SING Y N 3  
A1CFW S09 C05 SING Y N 4  
A1CFW C01 C02 SING N N 5  
A1CFW C02 C03 DOUB Y N 6  
A1CFW C06 C05 SING N N 7  
A1CFW C05 C04 DOUB Y N 8  
A1CFW C03 C04 SING Y N 9  
A1CFW C01 H1  SING N N 10 
A1CFW C01 H2  SING N N 11 
A1CFW C01 H3  SING N N 12 
A1CFW C03 H4  SING N N 13 
A1CFW C04 H5  SING N N 14 
A1CFW C06 H6  SING N N 15 
A1CFW C07 H7  SING N N 16 
A1CFW N08 H8  SING N N 17 
A1CFW N08 H9  SING N N 18 
# 
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 
A1CFW SMILES           ACDLabs              14.52   "Cc1ccc(\C=C\N)s1"                                         
A1CFW InChI            InChI                1.06    "InChI=1S/C7H9NS/c1-6-2-3-7(9-6)4-5-8/h2-5H,8H2,1H3/b5-4+" 
A1CFW InChIKey         InChI                1.06    MXSLNNGXMQLNAY-SNAWJCMRSA-N                                
A1CFW SMILES_CANONICAL CACTVS               3.385   "Cc1sc(/C=C/N)cc1"                                         
A1CFW SMILES           CACTVS               3.385   "Cc1sc(C=CN)cc1"                                           
A1CFW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(s1)/C=C/N"                                         
A1CFW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(s1)C=CN"                                           
# 
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 
A1CFW "SYSTEMATIC NAME" ACDLabs              14.52   "(E)-2-(5-methylthiophen-2-yl)ethen-1-amine" 
A1CFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-2-(5-methylthiophen-2-yl)ethenamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFW "Create component" 2025-06-09 RCSB 
A1CFW "Initial release"  2025-11-05 RCSB 
# 
