data_A1AJ3
# 
_chem_comp.id                                    A1AJ3 
_chem_comp.name                                  "{(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_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                        227.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ3 
_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        7H2B 
_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 
A1AJ3 N1  N1  N 0 1 N N N N N N -12.181 -9.390  -6.848  0.048  0.116  0.643  N1  A1AJ3 1  
A1AJ3 C4  C1  C 0 1 N N N N N N -12.568 -11.710 -7.636  -1.181 -1.901 -0.062 C4  A1AJ3 2  
A1AJ3 C5  C2  C 0 1 N N N N N N -11.861 -12.617 -8.644  -2.347 -2.030 0.949  C5  A1AJ3 3  
A1AJ3 C6  C3  C 0 1 N N N N N N -10.496 -11.987 -8.917  -3.300 -0.887 0.520  C6  A1AJ3 4  
A1AJ3 C7  C4  C 0 1 N N S N N N -10.642 -10.510 -8.504  -2.354 0.266  0.124  C7  A1AJ3 5  
A1AJ3 C8  C5  C 0 1 N N N N N N -11.302 -9.713  -9.637  -2.172 1.223  1.304  C8  A1AJ3 6  
A1AJ3 O   O1  O 0 1 N N N N N N -8.526  -10.577 -7.222  -4.187 1.586  -0.733 O   A1AJ3 7  
A1AJ3 C9  C6  C 0 1 N N N N N N -9.267  -9.885  -8.218  -2.922 1.020  -1.080 C9  A1AJ3 8  
A1AJ3 C3  C7  C 0 1 N N S N N N -11.540 -10.638 -7.252  -1.007 -0.379 -0.246 C3  A1AJ3 9  
A1AJ3 C2  C8  C 0 1 Y N N N N N -12.325 -8.947  -5.582  1.368  0.090  0.231  C2  A1AJ3 10 
A1AJ3 S   S1  S 0 1 Y N N N N N -13.092 -7.456  -5.175  1.987  -0.478 -1.273 S   A1AJ3 11 
A1AJ3 N   N2  N 0 1 Y N N N N N -12.876 -7.732  -3.542  3.607  -0.133 -0.892 N   A1AJ3 12 
A1AJ3 N2  N3  N 0 1 Y N N N N N -11.924 -9.609  -4.522  2.424  0.499  0.902  N2  A1AJ3 13 
A1AJ3 C1  C9  C 0 1 Y N N N N N -12.263 -8.883  -3.405  3.588  0.373  0.307  C1  A1AJ3 14 
A1AJ3 C   C10 C 0 1 N N N N N N -11.970 -9.379  -2.034  4.861  0.805  0.988  C   A1AJ3 15 
A1AJ3 H3  H1  H 0 1 N N N N N N -13.110 -9.441  -7.215  -0.181 0.466  1.518  H3  A1AJ3 16 
A1AJ3 H6  H2  H 0 1 N N N N N N -12.872 -12.285 -6.749  -0.272 -2.342 0.346  H6  A1AJ3 17 
A1AJ3 H5  H3  H 0 1 N N N N N N -13.454 -11.246 -8.093  -1.442 -2.374 -1.008 H5  A1AJ3 18 
A1AJ3 H8  H4  H 0 1 N N N N N N -11.736 -13.626 -8.224  -2.838 -2.999 0.852  H8  A1AJ3 19 
A1AJ3 H7  H5  H 0 1 N N N N N N -12.444 -12.677 -9.575  -1.994 -1.876 1.969  H7  A1AJ3 20 
A1AJ3 H10 H6  H 0 1 N N N N N N -9.717  -12.480 -8.317  -3.905 -1.194 -0.333 H10 A1AJ3 21 
A1AJ3 H9  H7  H 0 1 N N N N N N -10.242 -12.066 -9.984  -3.937 -0.588 1.352  H9  A1AJ3 22 
A1AJ3 H13 H8  H 0 1 N N N N N N -11.403 -8.660  -9.335  -1.768 0.676  2.156  H13 A1AJ3 23 
A1AJ3 H12 H9  H 0 1 N N N N N N -10.679 -9.777  -10.541 -1.482 2.019  1.022  H12 A1AJ3 24 
A1AJ3 H11 H10 H 0 1 N N N N N N -12.298 -10.131 -9.847  -3.135 1.655  1.572  H11 A1AJ3 25 
A1AJ3 H16 H11 H 0 1 N N N N N N -7.690  -10.145 -7.091  -4.607 2.080  -1.451 H16 A1AJ3 26 
A1AJ3 H14 H12 H 0 1 N N N N N N -8.683  -9.886  -9.150  -2.234 1.815  -1.368 H14 A1AJ3 27 
A1AJ3 H15 H13 H 0 1 N N N N N N -9.419  -8.849  -7.882  -3.049 0.330  -1.914 H15 A1AJ3 28 
A1AJ3 H4  H14 H 0 1 N N N N N N -10.927 -11.022 -6.423  -0.756 -0.155 -1.283 H4  A1AJ3 29 
A1AJ3 H1  H15 H 0 1 N N N N N N -12.338 -8.653  -1.294  5.061  1.850  0.754  H1  A1AJ3 30 
A1AJ3 H   H16 H 0 1 N N N N N N -12.471 -10.346 -1.879  4.753  0.689  2.067  H   A1AJ3 31 
A1AJ3 H2  H17 H 0 1 N N N N N N -10.884 -9.505  -1.914  5.688  0.189  0.637  H2  A1AJ3 32 
# 
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 
A1AJ3 C  C1  SING N N 1  
A1AJ3 C1 N   DOUB Y N 2  
A1AJ3 N  S   SING Y N 3  
A1AJ3 S  C2  SING Y N 4  
A1AJ3 C2 N1  SING N N 5  
A1AJ3 N1 C3  SING N N 6  
A1AJ3 C3 C4  SING N N 7  
A1AJ3 C4 C5  SING N N 8  
A1AJ3 C5 C6  SING N N 9  
A1AJ3 C6 C7  SING N N 10 
A1AJ3 C3 C7  SING N N 11 
A1AJ3 C8 C7  SING N N 12 
A1AJ3 C7 C9  SING N N 13 
A1AJ3 C9 O   SING N N 14 
A1AJ3 N2 C2  DOUB Y N 15 
A1AJ3 C1 N2  SING Y N 16 
A1AJ3 N1 H3  SING N N 17 
A1AJ3 C4 H6  SING N N 18 
A1AJ3 C4 H5  SING N N 19 
A1AJ3 C5 H8  SING N N 20 
A1AJ3 C5 H7  SING N N 21 
A1AJ3 C6 H10 SING N N 22 
A1AJ3 C6 H9  SING N N 23 
A1AJ3 C8 H13 SING N N 24 
A1AJ3 C8 H12 SING N N 25 
A1AJ3 C8 H11 SING N N 26 
A1AJ3 O  H16 SING N N 27 
A1AJ3 C9 H14 SING N N 28 
A1AJ3 C9 H15 SING N N 29 
A1AJ3 C3 H4  SING N N 30 
A1AJ3 C  H1  SING N N 31 
A1AJ3 C  H   SING N N 32 
A1AJ3 C  H2  SING N N 33 
# 
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 
A1AJ3 SMILES           ACDLabs              12.01 "Cc1nc(NC2CCCC2(C)CO)sn1"                                                                                    
A1AJ3 InChI            InChI                1.06  "InChI=1S/C10H17N3OS/c1-7-11-9(15-13-7)12-8-4-3-5-10(8,2)6-14/h8,14H,3-6H2,1-2H3,(H,11,12,13)/t8-,10+/m0/s1" 
A1AJ3 InChIKey         InChI                1.06  OXBOFYWMHPKHNR-WCBMZHEXSA-N                                                                                  
A1AJ3 SMILES_CANONICAL CACTVS               3.385 "Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1"                                                                             
A1AJ3 SMILES           CACTVS               3.385 "Cc1nsc(N[CH]2CCC[C]2(C)CO)n1"                                                                               
A1AJ3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(sn1)N[C@H]2CCC[C@]2(C)CO"                                                                             
A1AJ3 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(sn1)NC2CCCC2(C)CO"                                                                                    
# 
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 
A1AJ3 "SYSTEMATIC NAME" ACDLabs              12.01 "{(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol"       
A1AJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{S},2~{S})-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ3 "Create component" 2024-04-03 RCSB 
A1AJ3 "Initial release"  2024-05-08 RCSB 
# 
