data_A1CS3
# 
_chem_comp.id                                    A1CS3 
_chem_comp.name                                  "methyl (1S)-2-oxocyclopentane-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-10 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        142.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CS3 
_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        7IBG 
_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 
A1CS3 C01 C1  C 0 1 N N N N N N 18.503 -13.492 0.495  3.275  0.218  0.250  C01 A1CS3 1  
A1CS3 O02 O1  O 0 1 N N N N N N 18.129 -13.388 1.858  1.962  0.492  -0.306 O02 A1CS3 2  
A1CS3 C03 C2  C 0 1 N N N N N N 16.924 -13.922 2.182  1.015  -0.442 -0.123 C03 A1CS3 3  
A1CS3 O04 O2  O 0 1 N N N N N N 16.613 -15.016 1.757  1.275  -1.455 0.482  O04 A1CS3 4  
A1CS3 C05 C3  C 0 1 N N S N N N 16.083 -13.006 3.060  -0.372 -0.227 -0.672 C05 A1CS3 5  
A1CS3 C06 C4  C 0 1 N N N N N N 15.162 -13.745 4.009  -1.267 -1.436 -0.330 C06 A1CS3 6  
A1CS3 C07 C5  C 0 1 N N N N N N 14.948 -12.791 5.173  -2.646 -0.798 -0.023 C07 A1CS3 7  
A1CS3 C08 C6  C 0 1 N N N N N N 16.290 -12.065 5.347  -2.250 0.510  0.705  C08 A1CS3 8  
A1CS3 C09 C7  C 0 1 N N N N N N 17.014 -12.232 4.034  -1.004 0.985  -0.021 C09 A1CS3 9  
A1CS3 O10 O3  O 0 1 N N N N N N 18.114 -11.817 3.774  -0.593 2.120  -0.069 O10 A1CS3 10 
A1CS3 H1  H1  H 0 1 N N N N N N 19.490 -13.029 0.349  3.193  0.091  1.329  H1  A1CS3 11 
A1CS3 H2  H2  H 0 1 N N N N N N 18.549 -14.553 0.208  3.674  -0.695 -0.193 H2  A1CS3 12 
A1CS3 H3  H3  H 0 1 N N N N N N 17.760 -12.975 -0.130 3.943  1.050  0.031  H3  A1CS3 13 
A1CS3 H4  H4  H 0 1 N N N N N N 15.513 -12.298 2.441  -0.327 -0.090 -1.752 H4  A1CS3 14 
A1CS3 H5  H5  H 0 1 N N N N N N 14.205 -13.976 3.518  -1.339 -2.112 -1.182 H5  A1CS3 15 
A1CS3 H6  H6  H 0 1 N N N N N N 15.631 -14.678 4.355  -0.885 -1.961 0.545  H6  A1CS3 16 
A1CS3 H7  H7  H 0 1 N N N N N N 14.148 -12.073 4.942  -3.187 -0.581 -0.944 H7  A1CS3 17 
A1CS3 H8  H8  H 0 1 N N N N N N 14.689 -13.347 6.086  -3.234 -1.443 0.630  H8  A1CS3 18 
A1CS3 H9  H9  H 0 1 N N N N N N 16.869 -12.518 6.165  -3.046 1.250  0.619  H9  A1CS3 19 
A1CS3 H10 H10 H 0 1 N N N N N N 16.125 -10.999 5.562  -2.030 0.310  1.754  H10 A1CS3 20 
# 
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 
A1CS3 C01 O02 SING N N 1  
A1CS3 O04 C03 DOUB N N 2  
A1CS3 O02 C03 SING N N 3  
A1CS3 C03 C05 SING N N 4  
A1CS3 C05 C06 SING N N 5  
A1CS3 C05 C09 SING N N 6  
A1CS3 O10 C09 DOUB N N 7  
A1CS3 C06 C07 SING N N 8  
A1CS3 C09 C08 SING N N 9  
A1CS3 C07 C08 SING N N 10 
A1CS3 C01 H1  SING N N 11 
A1CS3 C01 H2  SING N N 12 
A1CS3 C01 H3  SING N N 13 
A1CS3 C05 H4  SING N N 14 
A1CS3 C06 H5  SING N N 15 
A1CS3 C06 H6  SING N N 16 
A1CS3 C07 H7  SING N N 17 
A1CS3 C07 H8  SING N N 18 
A1CS3 C08 H9  SING N N 19 
A1CS3 C08 H10 SING N N 20 
# 
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 
A1CS3 SMILES           ACDLabs              14.52   "O=C1CCCC1C(=O)OC"                                                 
A1CS3 InChI            InChI                1.06    "InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3/t5-/m0/s1" 
A1CS3 InChIKey         InChI                1.06    PZBBESSUKAHBHD-YFKPBYRVSA-N                                        
A1CS3 SMILES_CANONICAL CACTVS               3.385   "COC(=O)[C@H]1CCCC1=O"                                             
A1CS3 SMILES           CACTVS               3.385   "COC(=O)[CH]1CCCC1=O"                                              
A1CS3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC(=O)[C@H]1CCCC1=O"                                             
A1CS3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(=O)C1CCCC1=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 
A1CS3 "SYSTEMATIC NAME" ACDLabs              14.52   "methyl (1S)-2-oxocyclopentane-1-carboxylate"              
A1CS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl (1~{S})-2-oxidanylidenecyclopentane-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CS3 "Create component" 2025-09-10 RCSB 
A1CS3 "Initial release"  2025-10-22 RCSB 
# 
