data_A1CBC
# 
_chem_comp.id                                    A1CBC 
_chem_comp.name                                  "propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-05 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        293.749 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBC 
_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        9OGE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1CBC C1    C1  C  0 1 N N N N N N 190.875 178.826 189.129 -3.891 0.006  0.202  C1    A1CBC 1  
A1CBC C8    C2  C  0 1 Y N N N N N 187.284 176.950 190.503 0.041  2.818  0.023  C8    A1CBC 2  
A1CBC C3    C3  C  0 1 N N N N N N 189.406 176.773 189.114 -1.904 1.393  0.729  C3    A1CBC 3  
A1CBC C6    C4  C  0 1 Y N N N N N 185.946 177.589 188.873 1.629  1.347  0.018  C6    A1CBC 4  
A1CBC C2    C5  C  0 1 N N N N N N 190.203 177.752 189.976 -2.448 0.263  -0.148 C2    A1CBC 5  
A1CBC C9    C6  C  0 1 Y N N N N N 184.718 178.030 188.082 2.980  0.749  -0.132 C9    A1CBC 6  
A1CBC C10   C7  C  0 1 Y N N N N N 183.328 177.971 188.706 4.054  1.541  -0.534 C10   A1CBC 7  
A1CBC C11   C8  C  0 1 Y N N N N N 182.278 178.355 188.013 5.307  0.980  -0.671 C11   A1CBC 8  
A1CBC C12   C9  C  0 1 Y N N N N N 182.452 178.859 186.583 5.500  -0.364 -0.411 C12   A1CBC 9  
A1CBC C13   C10 C  0 1 Y N N N N N 183.652 178.911 186.045 4.437  -1.156 -0.012 C13   A1CBC 10 
A1CBC C14   C11 C  0 1 Y N N N N N 184.867 178.467 186.851 3.179  -0.604 0.135  C14   A1CBC 11 
A1CBC O     O1  O  0 1 N N N N N N 190.805 179.944 189.512 -4.429 0.659  1.064  O     A1CBC 12 
A1CBC "C2'" C12 C  0 1 N N N N N N 192.688 179.282 187.625 -5.967 -1.134 -0.063 "C2'" A1CBC 13 
A1CBC "C3'" C13 C  0 1 N N N N N N 192.244 180.730 187.419 -6.860 -0.230 -0.916 "C3'" A1CBC 14 
A1CBC "C4'" C14 C  0 1 N N N N N N 193.292 178.722 186.339 -6.363 -2.595 -0.282 "C4'" A1CBC 15 
A1CBC N4    N1  N  0 1 Y N N N N N 187.991 177.018 189.310 -0.501 1.643  0.389  N4    A1CBC 16 
A1CBC N5    N2  N  0 1 Y N N N N N 187.160 177.426 188.361 0.542  0.702  0.380  N5    A1CBC 17 
A1CBC N7    N3  N  0 1 Y N N N N N 185.990 177.302 190.250 1.315  2.630  -0.202 N7    A1CBC 18 
A1CBC "O1'" O2  O  0 1 N N N N N N 191.578 178.492 187.963 -4.580 -0.945 -0.448 "O1'" A1CBC 19 
A1CBC CL17  CL1 CL 0 0 N N N N N N 183.862 179.501 184.375 4.686  -2.843 0.311  CL17  A1CBC 20 
A1CBC H7    H1  H  0 1 N N N N N N 187.688 176.668 191.464 -0.486 3.756  -0.072 H7    A1CBC 21 
A1CBC H8    H2  H  0 1 N N N N N N 189.646 175.741 189.409 -2.486 2.298  0.558  H8    A1CBC 22 
A1CBC H3    H3  H  0 1 N Y N N N N 189.663 176.920 188.055 -1.978 1.106  1.778  H3    A1CBC 23 
A1CBC H10   H4  H  0 1 N N N N N N 189.521 178.236 190.691 -1.865 -0.642 0.023  H10   A1CBC 24 
A1CBC H11   H5  H  0 1 N N N N N N 190.976 177.196 190.526 -2.374 0.550  -1.197 H11   A1CBC 25 
A1CBC H6    H6  H  0 1 N N N N N N 183.205 177.614 189.718 3.905  2.591  -0.738 H6    A1CBC 26 
A1CBC H111  H7  H  0 0 N N N N N N 181.294 178.314 188.456 6.140  1.594  -0.983 H111  A1CBC 27 
A1CBC H2    H8  H  0 1 N N N N N N 181.590 179.173 186.013 6.482  -0.799 -0.521 H2    A1CBC 28 
A1CBC H1    H9  H  0 1 N N N N N N 185.852 178.511 186.410 2.349  -1.221 0.447  H1    A1CBC 29 
A1CBC H12   H10 H  0 1 N N N N N N 193.447 179.250 188.421 -6.090 -0.877 0.989  H12   A1CBC 30 
A1CBC H17   H11 H  0 1 N N N N N N 191.812 181.118 188.353 -7.902 -0.372 -0.627 H17   A1CBC 31 
A1CBC H18   H12 H  0 1 N N N N N N 193.112 181.343 187.135 -6.578 0.811  -0.760 H18   A1CBC 32 
A1CBC H16   H13 H  0 1 N N N N N N 191.488 180.772 186.621 -6.737 -0.487 -1.968 H16   A1CBC 33 
A1CBC H13   H14 H  0 1 N N N N N N 193.606 177.681 186.504 -5.726 -3.239 0.326  H13   A1CBC 34 
A1CBC H14   H15 H  0 1 N N N N N N 192.541 178.756 185.536 -7.404 -2.737 0.007  H14   A1CBC 35 
A1CBC H15   H16 H  0 1 N N N N N N 194.164 179.327 186.050 -6.240 -2.852 -1.334 H15   A1CBC 36 
# 
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 
A1CBC CL17  C13   SING N N 1  
A1CBC C13   C12   DOUB Y N 2  
A1CBC C13   C14   SING Y N 3  
A1CBC "C4'" "C2'" SING N N 4  
A1CBC C12   C11   SING Y N 5  
A1CBC C14   C9    DOUB Y N 6  
A1CBC "C3'" "C2'" SING N N 7  
A1CBC "C2'" "O1'" SING N N 8  
A1CBC "O1'" C1    SING N N 9  
A1CBC C11   C10   DOUB Y N 10 
A1CBC C9    C10   SING Y N 11 
A1CBC C9    C6    SING N N 12 
A1CBC N5    C6    DOUB Y N 13 
A1CBC N5    N4    SING Y N 14 
A1CBC C6    N7    SING Y N 15 
A1CBC C3    N4    SING N N 16 
A1CBC C3    C2    SING N N 17 
A1CBC C1    O     DOUB N N 18 
A1CBC C1    C2    SING N N 19 
A1CBC N4    C8    SING Y N 20 
A1CBC N7    C8    DOUB Y N 21 
A1CBC C8    H7    SING N N 22 
A1CBC C3    H8    SING N N 23 
A1CBC C3    H3    SING N N 24 
A1CBC C2    H10   SING N N 25 
A1CBC C2    H11   SING N N 26 
A1CBC C10   H6    SING N N 27 
A1CBC C11   H111  SING N N 28 
A1CBC C12   H2    SING N N 29 
A1CBC C14   H1    SING N N 30 
A1CBC "C2'" H12   SING N N 31 
A1CBC "C3'" H17   SING N N 32 
A1CBC "C3'" H18   SING N N 33 
A1CBC "C3'" H16   SING N N 34 
A1CBC "C4'" H13   SING N N 35 
A1CBC "C4'" H14   SING N N 36 
A1CBC "C4'" H15   SING N N 37 
# 
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 
A1CBC SMILES           ACDLabs              14.52   "Clc1cccc(c1)c1ncn(CCC(=O)OC(C)C)n1"                                                                     
A1CBC InChI            InChI                1.06    "InChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3" 
A1CBC InChIKey         InChI                1.06    JGEAPQXGVPIXAY-UHFFFAOYSA-N                                                                              
A1CBC SMILES_CANONICAL CACTVS               3.385   "CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2"                                                                     
A1CBC SMILES           CACTVS               3.385   "CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2"                                                                     
A1CBC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl"                                                                     
A1CBC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl"                                                                     
# 
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 
A1CBC "SYSTEMATIC NAME" ACDLabs              14.52   "propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate" 
A1CBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate"    
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CBC 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBC "Create component" 2025-05-05 RCSB 
A1CBC "Modify PCM"       2025-05-05 RCSB 
A1CBC "Initial release"  2025-11-26 RCSB 
# 
