data_A1CLT
# 
_chem_comp.id                                    A1CLT 
_chem_comp.name                                  "(1R,2S)-2-(1-methyl-1H-1,3-benzimidazol-6-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-05 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        244.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLT 
_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        7IJP 
_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 
A1CLT N1  N1  N 0 1 Y N N N N N -2.123 15.314 2.276  3.363  -0.857 -1.196 N1  A1CLT 1  
A1CLT C4  C1  C 0 1 Y N N N N N 0.365  15.068 -0.502 -0.306 -0.293 -1.261 C4  A1CLT 2  
A1CLT C5  C2  C 0 1 Y N N N N N -0.540 14.943 -1.557 -0.345 0.582  -0.185 C5  A1CLT 3  
A1CLT C6  C3  C 0 1 N N S N N N -0.069 14.847 -2.998 -1.662 1.161  0.262  C6  A1CLT 4  
A1CLT C7  C4  C 0 1 N N N N N N 0.997  15.895 -3.382 -2.442 1.700  -0.954 C7  A1CLT 5  
A1CLT C8  C5  C 0 1 N N N N N N 1.739  15.284 -4.544 -3.920 1.361  -0.638 C8  A1CLT 6  
A1CLT C10 C6  C 0 1 N N R N N N 0.540  13.482 -3.451 -2.535 0.062  0.892  C10 A1CLT 7  
A1CLT C13 C7  C 0 1 Y N N N N N -2.330 15.073 0.018  2.026  0.387  0.067  C13 A1CLT 8  
A1CLT O   O1  O 0 1 N N N N N N -0.039 11.496 -2.264 -2.015 -2.048 -0.019 O   A1CLT 9  
A1CLT C11 C8  C 0 1 N N N N N N 0.684  12.455 -2.350 -1.803 -1.256 0.868  C11 A1CLT 10 
A1CLT O1  O2  O 0 1 N N N N N N 1.694  12.665 -1.573 -0.916 -1.549 1.832  O1  A1CLT 11 
A1CLT C9  C9  C 0 1 N N N N N N 1.892  13.845 -4.108 -3.815 -0.029 0.037  C9  A1CLT 12 
A1CLT C3  C10 C 0 1 Y N N N N N -0.063 15.205 0.809  0.877  -0.831 -1.681 C3  A1CLT 13 
A1CLT C12 C11 C 0 1 Y N N N N N -1.908 14.941 -1.296 0.815  0.923  0.479  C12 A1CLT 14 
A1CLT N   N2  N 0 1 Y N N N N N -3.582 15.088 0.593  3.332  0.516  0.498  N   A1CLT 15 
A1CLT C   C12 C 0 1 N N N N N N -4.846 14.936 -0.113 3.799  1.341  1.616  C   A1CLT 16 
A1CLT C2  C13 C 0 1 Y N N N N N -1.431 15.209 1.072  2.064  -0.499 -1.023 C2  A1CLT 17 
A1CLT C1  C14 C 0 1 Y N N N N N -3.382 15.237 1.928  4.103  -0.263 -0.307 C1  A1CLT 18 
A1CLT H7  H1  H 0 1 N N N N N N 1.424  15.058 -0.712 -1.222 -0.552 -1.772 H7  A1CLT 19 
A1CLT H   H2  H 0 1 N N N N N N -0.944 15.031 -3.639 -1.492 1.962  0.982  H   A1CLT 20 
A1CLT H8  H3  H 0 1 N N N N N N 0.521  16.840 -3.681 -2.309 2.778  -1.046 H8  A1CLT 21 
A1CLT H9  H4  H 0 1 N N N N N N 1.680  16.079 -2.540 -2.122 1.197  -1.867 H9  A1CLT 22 
A1CLT H10 H5  H 0 1 N N N N N N 1.155  15.359 -5.473 -4.346 2.093  0.048  H10 A1CLT 23 
A1CLT H11 H6  H 0 1 N N N N N N 2.719  15.763 -4.687 -4.508 1.302  -1.555 H11 A1CLT 24 
A1CLT H1  H7  H 0 1 N N N N N N -0.114 13.065 -4.231 -2.789 0.329  1.918  H1  A1CLT 25 
A1CLT H14 H8  H 0 1 N N N N N N 1.764  11.956 -0.945 -0.472 -2.405 1.774  H14 A1CLT 26 
A1CLT H12 H9  H 0 1 N N N N N N 2.087  13.197 -4.975 -4.684 -0.213 0.669  H12 A1CLT 27 
A1CLT H13 H10 H 0 1 N N N N N N 2.713  13.746 -3.383 -3.717 -0.812 -0.715 H13 A1CLT 28 
A1CLT H6  H11 H 0 1 N N N N N N 0.651  15.307 1.613  0.895  -1.511 -2.519 H6  A1CLT 29 
A1CLT H15 H12 H 0 1 N N N N N N -2.623 14.839 -2.099 0.780  1.605  1.316  H15 A1CLT 30 
A1CLT H2  H13 H 0 1 N N N N N N -4.655 14.838 -1.192 4.048  2.338  1.252  H2  A1CLT 31 
A1CLT H3  H14 H 0 1 N N N N N N -5.363 14.036 0.251  3.013  1.413  2.368  H3  A1CLT 32 
A1CLT H4  H15 H 0 1 N N N N N N -5.476 15.819 0.069  4.685  0.885  2.058  H4  A1CLT 33 
A1CLT H5  H16 H 0 1 N N N N N N -4.192 15.288 2.641  5.174  -0.373 -0.219 H5  A1CLT 34 
# 
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 
A1CLT C   N   SING N N 1  
A1CLT N   C1  SING Y N 2  
A1CLT C1  N1  DOUB Y N 3  
A1CLT N1  C2  SING Y N 4  
A1CLT C2  C3  DOUB Y N 5  
A1CLT C3  C4  SING Y N 6  
A1CLT C4  C5  DOUB Y N 7  
A1CLT C5  C6  SING N N 8  
A1CLT C6  C7  SING N N 9  
A1CLT C7  C8  SING N N 10 
A1CLT C8  C9  SING N N 11 
A1CLT C9  C10 SING N N 12 
A1CLT C6  C10 SING N N 13 
A1CLT C10 C11 SING N N 14 
A1CLT C11 O   DOUB N N 15 
A1CLT O1  C11 SING N N 16 
A1CLT C12 C5  SING Y N 17 
A1CLT C13 C12 DOUB Y N 18 
A1CLT C2  C13 SING Y N 19 
A1CLT N   C13 SING Y N 20 
A1CLT C4  H7  SING N N 21 
A1CLT C6  H   SING N N 22 
A1CLT C7  H8  SING N N 23 
A1CLT C7  H9  SING N N 24 
A1CLT C8  H10 SING N N 25 
A1CLT C8  H11 SING N N 26 
A1CLT C10 H1  SING N N 27 
A1CLT O1  H14 SING N N 28 
A1CLT C9  H12 SING N N 29 
A1CLT C9  H13 SING N N 30 
A1CLT C3  H6  SING N N 31 
A1CLT C12 H15 SING N N 32 
A1CLT C   H2  SING N N 33 
A1CLT C   H3  SING N N 34 
A1CLT C   H4  SING N N 35 
A1CLT C1  H5  SING N N 36 
# 
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 
A1CLT SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1ccc2ncn(C)c2c1"                                                                                             
A1CLT InChI            InChI                1.06    "InChI=1S/C14H16N2O2/c1-16-8-15-12-6-5-9(7-13(12)16)10-3-2-4-11(10)14(17)18/h5-8,10-11H,2-4H2,1H3,(H,17,18)/t10-,11-/m1/s1" 
A1CLT InChIKey         InChI                1.06    JKQNZNKKFBLZGL-GHMZBOCLSA-N                                                                                                 
A1CLT SMILES_CANONICAL CACTVS               3.385   "Cn1cnc2ccc(cc12)[C@H]3CCC[C@H]3C(O)=O"                                                                                     
A1CLT SMILES           CACTVS               3.385   "Cn1cnc2ccc(cc12)[CH]3CCC[CH]3C(O)=O"                                                                                       
A1CLT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cnc2c1cc(cc2)[C@H]3CCC[C@H]3C(=O)O"                                                                                     
A1CLT SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cnc2c1cc(cc2)C3CCCC3C(=O)O"                                                                                             
# 
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 
A1CLT "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-(1-methyl-1H-1,3-benzimidazol-6-yl)cyclopentane-1-carboxylic acid" 
A1CLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{S})-2-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxylic acid"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CLT "Create component" 2025-08-05 RCSB 
A1CLT "Initial release"  2025-08-13 RCSB 
# 
