data_A1AJT
# 
_chem_comp.id                                    A1AJT 
_chem_comp.name                                  "(2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        196.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJT 
_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        7H1W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJT N1  N1  N 0 1 N N N N N N -5.565  5.785 -17.539 -1.200 -0.180 -0.116 N1  A1AJT 1  
A1AJT C4  C1  C 0 1 N N N N N N -7.151  6.021 -15.660 0.386  1.477  0.735  C4  A1AJT 2  
A1AJT C5  C2  C 0 1 Y N N N N N -8.161  5.574 -16.676 1.435  0.510  0.228  C5  A1AJT 3  
A1AJT C6  C3  C 0 1 Y N N N N N -10.139 4.835 -17.947 3.441  -0.786 -0.533 C6  A1AJT 4  
A1AJT C7  C4  C 0 1 Y N N N N N -9.091  5.121 -18.749 2.287  -1.442 -0.618 C7  A1AJT 5  
A1AJT C8  C5  C 0 1 Y N N N N N -7.943  5.538 -18.017 1.163  -0.738 -0.200 C8  A1AJT 6  
A1AJT N   N2  N 0 1 N N N N N N -3.464  4.540 -15.811 -3.216 1.162  -1.551 N   A1AJT 7  
A1AJT C2  C6  C 0 1 N N N N N N -3.171  5.592 -16.783 -3.547 0.499  -0.283 C2  A1AJT 8  
A1AJT C1  C7  C 0 1 N N R N N N -4.160  5.571 -17.961 -2.585 -0.667 -0.050 C1  A1AJT 9  
A1AJT C   C8  C 0 1 N N N N N N -3.666  6.505 -19.053 -2.846 -1.277 1.328  C   A1AJT 10 
A1AJT C9  C9  C 0 1 N N N N N N -6.589  5.845 -18.605 -0.253 -1.298 -0.215 C9  A1AJT 11 
A1AJT S   S1  S 0 1 Y N N N N N -9.760  5.066 -16.294 3.158  0.827  0.107  S   A1AJT 12 
A1AJT C3  C10 C 0 1 N N N N N N -5.961  6.624 -16.397 -0.890 0.682  1.034  C3  A1AJT 13 
A1AJT H11 H2  H 0 1 N N N N N N -6.820  5.159 -15.062 0.740  1.961  1.646  H11 A1AJT 14 
A1AJT H10 H3  H 0 1 N N N N N N -7.599  6.776 -14.998 0.181  2.231  -0.025 H10 A1AJT 15 
A1AJT H12 H4  H 0 1 N N N N N N -11.101 4.501 -18.306 4.405  -1.183 -0.814 H12 A1AJT 16 
A1AJT H13 H5  H 0 1 N N N N N N -9.120  5.042 -19.826 2.228  -2.455 -0.987 H13 A1AJT 17 
A1AJT H6  H6  H 0 1 N N N N N N -2.803  4.584 -15.062 -3.230 0.505  -2.317 H6  A1AJT 18 
A1AJT H17 H7  H 0 1 N N N N N N -4.387  4.669 -15.449 -3.838 1.937  -1.728 H17 A1AJT 19 
A1AJT H4  H9  H 0 1 N N N N N N -2.152  5.445 -17.171 -3.457 1.214  0.535  H4  A1AJT 20 
A1AJT H5  H10 H 0 1 N N N N N N -3.235  6.569 -16.281 -4.570 0.123  -0.326 H5  A1AJT 21 
A1AJT H3  H11 H 0 1 N N N N N N -4.109  4.555 -18.381 -2.740 -1.425 -0.818 H3  A1AJT 22 
A1AJT H   H12 H 0 1 N N N N N N -4.373  6.491 -19.896 -3.873 -1.639 1.377  H   A1AJT 23 
A1AJT H2  H13 H 0 1 N N N N N N -3.591  7.528 -18.655 -2.160 -2.108 1.494  H2  A1AJT 24 
A1AJT H1  H14 H 0 1 N N N N N N -2.676  6.173 -19.399 -2.691 -0.520 2.096  H1  A1AJT 25 
A1AJT H15 H15 H 0 1 N N N N N N -6.351  5.106 -19.384 -0.390 -1.970 0.632  H15 A1AJT 26 
A1AJT H14 H16 H 0 1 N N N N N N -6.601  6.852 -19.046 -0.422 -1.839 -1.146 H14 A1AJT 27 
A1AJT H9  H17 H 0 1 N N N N N N -5.113  6.708 -15.702 -1.717 1.370  1.207  H9  A1AJT 28 
A1AJT H8  H18 H 0 1 N N N N N N -6.235  7.624 -16.764 -0.736 0.065  1.920  H8  A1AJT 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 
A1AJT C  C1  SING N N 1  
A1AJT C1 C2  SING N N 2  
A1AJT C2 N   SING N N 3  
A1AJT N1 C1  SING N N 4  
A1AJT N1 C3  SING N N 5  
A1AJT C3 C4  SING N N 6  
A1AJT C4 C5  SING N N 7  
A1AJT C5 S   SING Y N 8  
A1AJT S  C6  SING Y N 9  
A1AJT C6 C7  DOUB Y N 10 
A1AJT C7 C8  SING Y N 11 
A1AJT C5 C8  DOUB Y N 12 
A1AJT C8 C9  SING N N 13 
A1AJT C9 N1  SING N N 14 
A1AJT C4 H11 SING N N 15 
A1AJT C4 H10 SING N N 16 
A1AJT C6 H12 SING N N 17 
A1AJT C7 H13 SING N N 18 
A1AJT N  H6  SING N N 19 
A1AJT N  H17 SING N N 20 
A1AJT C2 H4  SING N N 21 
A1AJT C2 H5  SING N N 22 
A1AJT C1 H3  SING N N 23 
A1AJT C  H   SING N N 24 
A1AJT C  H2  SING N N 25 
A1AJT C  H1  SING N N 26 
A1AJT C9 H15 SING N N 27 
A1AJT C9 H14 SING N N 28 
A1AJT C3 H9  SING N N 29 
A1AJT C3 H8  SING N N 30 
# 
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 
A1AJT SMILES           ACDLabs              12.01 "CC(CN)N1CCc2sccc2C1"                                                                        
A1AJT InChI            InChI                1.06  "InChI=1S/C10H16N2S/c1-8(6-11)12-4-2-10-9(7-12)3-5-13-10/h3,5,8H,2,4,6-7,11H2,1H3/t8-/m0/s1" 
A1AJT InChIKey         InChI                1.06  MQKOIUAPLLHABT-QMMMGPOBSA-N                                                                  
A1AJT SMILES_CANONICAL CACTVS               3.385 "C[C@H](CN)N1CCc2sccc2C1"                                                                    
A1AJT SMILES           CACTVS               3.385 "C[CH](CN)N1CCc2sccc2C1"                                                                     
A1AJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CN)N1CCc2c(ccs2)C1"                                                                 
A1AJT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CN)N1CCc2c(ccs2)C1"                                                                      
# 
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 
A1AJT "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine"       
A1AJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)propan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJT "Create component" 2024-04-03 RCSB 
A1AJT "Initial release"  2024-05-08 RCSB 
# 
