data_A1CBB
# 
_chem_comp.id                                    A1CBB 
_chem_comp.name                                  "propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 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                        259.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBB 
_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        9OGF 
_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 
A1CBB C13   C1  C 0 1 Y N N N N N 189.113 186.499 195.683 4.799  2.190  -0.342 C13   A1CBB 1  
A1CBB C14   C2  C 0 1 Y N N N N N 190.384 185.970 195.813 3.626  1.463  -0.382 C14   A1CBB 2  
A1CBB C12   C3  C 0 1 Y N N N N N 188.447 186.495 194.460 5.967  1.599  0.104  C12   A1CBB 3  
A1CBB C11   C4  C 0 1 Y N N N N N 189.076 185.947 193.350 5.968  0.278  0.511  C11   A1CBB 4  
A1CBB C10   C5  C 0 1 Y N N N N N 190.355 185.413 193.476 4.801  -0.459 0.475  C10   A1CBB 5  
A1CBB C9    C6  C 0 1 Y N N N N N 191.008 185.425 194.695 3.620  0.133  0.033  C9    A1CBB 6  
A1CBB C6    C7  C 0 1 Y N N N N N 192.352 184.863 194.815 2.362  -0.654 -0.008 C6    A1CBB 7  
A1CBB N7    N1  N 0 1 Y N N N N N 193.025 184.318 193.778 2.231  -1.936 0.358  N7    A1CBB 8  
A1CBB C8    C8  C 0 1 Y N N N N N 194.161 183.947 194.315 0.992  -2.317 0.197  C8    A1CBB 9  
A1CBB N5    N2  N 0 1 Y N N N N N 193.025 184.852 195.944 1.191  -0.207 -0.404 N5    A1CBB 10 
A1CBB N4    N3  N 0 1 Y N N N N N 194.176 184.269 195.612 0.288  -1.276 -0.283 N4    A1CBB 11 
A1CBB C3    C9  C 0 1 N N N N N N 195.215 184.051 196.596 -1.139 -1.259 -0.611 C3    A1CBB 12 
A1CBB C2    C10 C 0 1 N N N N N N 196.210 185.203 196.676 -1.824 -0.120 0.148  C2    A1CBB 13 
A1CBB C1    C11 C 0 1 N N N N N N 196.398 185.936 195.371 -3.292 -0.103 -0.189 C1    A1CBB 14 
A1CBB O     O1  O 0 1 N N N N N N 195.874 186.987 195.101 -3.745 -0.918 -0.958 O     A1CBB 15 
A1CBB "O1'" O2  O 0 1 N N N N N N 197.215 185.271 194.569 -4.097 0.817  0.365  "O1'" A1CBB 16 
A1CBB "C2'" C12 C 0 1 N N N N N N 198.266 185.952 193.836 -5.500 0.774  -0.005 "C2'" A1CBB 17 
A1CBB "C4'" C13 C 0 1 N N N N N N 199.185 186.645 194.820 -6.257 -0.134 0.966  "C4'" A1CBB 18 
A1CBB "C3'" C14 C 0 1 N N N N N N 197.622 186.912 192.863 -6.087 2.186  0.055  "C3'" A1CBB 19 
A1CBB H3    H1  H 0 1 N N N N N N 188.626 186.924 196.548 4.805  3.221  -0.664 H3    A1CBB 20 
A1CBB H1    H2  H 0 1 N N N N N N 190.886 185.980 196.769 2.715  1.924  -0.735 H1    A1CBB 21 
A1CBB H2    H3  H 0 1 N N N N N N 187.455 186.913 194.376 6.882  2.172  0.134  H2    A1CBB 22 
A1CBB H4    H4  H 0 1 N N N N N N 188.575 185.935 192.393 6.884  -0.180 0.854  H4    A1CBB 23 
A1CBB H6    H5  H 0 1 N N N N N N 190.843 184.985 192.613 4.803  -1.491 0.794  H6    A1CBB 24 
A1CBB H7    H6  H 0 1 N N N N N N 194.965 183.455 193.788 0.599  -3.300 0.412  H7    A1CBB 25 
A1CBB H5    H7  H 0 1 N Y N N N N 194.743 183.926 197.582 -1.264 -1.107 -1.683 H5    A1CBB 26 
A1CBB H9    H8  H 0 1 N N N N N N 195.761 183.134 196.332 -1.589 -2.209 -0.324 H9    A1CBB 27 
A1CBB H11   H9  H 0 1 N N N N N N 197.184 184.799 196.991 -1.699 -0.272 1.220  H11   A1CBB 28 
A1CBB H10   H10 H 0 1 N N N N N N 195.850 185.920 197.428 -1.373 0.830  -0.139 H10   A1CBB 29 
A1CBB H12   H11 H 0 1 N N N N N N 198.852 185.215 193.267 -5.597 0.383  -1.018 H12   A1CBB 30 
A1CBB H15   H12 H 0 1 N N N N N N 199.623 185.900 195.500 -7.310 -0.166 0.688  H15   A1CBB 31 
A1CBB H13   H13 H 0 1 N N N N N N 199.989 187.159 194.272 -5.839 -1.140 0.924  H13   A1CBB 32 
A1CBB H14   H14 H 0 1 N N N N N N 198.611 187.380 195.403 -6.160 0.257  1.979  H14   A1CBB 33 
A1CBB H17   H15 H 0 1 N N N N N N 198.403 187.440 192.296 -5.548 2.833  -0.637 H17   A1CBB 34 
A1CBB H18   H16 H 0 1 N N N N N N 196.979 186.353 192.168 -7.141 2.154  -0.223 H18   A1CBB 35 
A1CBB H16   H17 H 0 1 N N N N N N 197.014 187.643 193.417 -5.990 2.577  1.067  H16   A1CBB 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 
A1CBB "C3'" "C2'" SING N N 1  
A1CBB C11   C10   DOUB Y N 2  
A1CBB C11   C12   SING Y N 3  
A1CBB C10   C9    SING Y N 4  
A1CBB N7    C8    DOUB Y N 5  
A1CBB N7    C6    SING Y N 6  
A1CBB "C2'" "O1'" SING N N 7  
A1CBB "C2'" "C4'" SING N N 8  
A1CBB C8    N4    SING Y N 9  
A1CBB C12   C13   DOUB Y N 10 
A1CBB "O1'" C1    SING N N 11 
A1CBB C9    C6    SING N N 12 
A1CBB C9    C14   DOUB Y N 13 
A1CBB C6    N5    DOUB Y N 14 
A1CBB O     C1    DOUB N N 15 
A1CBB C1    C2    SING N N 16 
A1CBB N4    N5    SING Y N 17 
A1CBB N4    C3    SING N N 18 
A1CBB C13   C14   SING Y N 19 
A1CBB C3    C2    SING N N 20 
A1CBB C13   H3    SING N N 21 
A1CBB C14   H1    SING N N 22 
A1CBB C12   H2    SING N N 23 
A1CBB C11   H4    SING N N 24 
A1CBB C10   H6    SING N N 25 
A1CBB C8    H7    SING N N 26 
A1CBB C3    H5    SING N N 27 
A1CBB C3    H9    SING N N 28 
A1CBB C2    H11   SING N N 29 
A1CBB C2    H10   SING N N 30 
A1CBB "C2'" H12   SING N N 31 
A1CBB "C4'" H15   SING N N 32 
A1CBB "C4'" H13   SING N N 33 
A1CBB "C4'" H14   SING N N 34 
A1CBB "C3'" H17   SING N N 35 
A1CBB "C3'" H18   SING N N 36 
A1CBB "C3'" H16   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 
A1CBB SMILES           ACDLabs              14.52   "CC(C)OC(=O)CCn1cnc(n1)c1ccccc1"                                                                     
A1CBB InChI            InChI                1.06    "InChI=1S/C14H17N3O2/c1-11(2)19-13(18)8-9-17-10-15-14(16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3" 
A1CBB InChIKey         InChI                1.06    SHWWXNADDRIENT-UHFFFAOYSA-N                                                                          
A1CBB SMILES_CANONICAL CACTVS               3.385   "CC(C)OC(=O)CCn1cnc(n1)c2ccccc2"                                                                     
A1CBB SMILES           CACTVS               3.385   "CC(C)OC(=O)CCn1cnc(n1)c2ccccc2"                                                                     
A1CBB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)OC(=O)CCn1cnc(n1)c2ccccc2"                                                                     
A1CBB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)OC(=O)CCn1cnc(n1)c2ccccc2"                                                                     
# 
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 
A1CBB "SYSTEMATIC NAME" ACDLabs              14.52   "propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate" 
A1CBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "propan-2-yl 3-(3-phenyl-1,2,4-triazol-1-yl)propanoate"    
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CBB 
_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 
A1CBB "Create component" 2025-05-05 RCSB 
A1CBB "Modify PCM"       2025-05-05 RCSB 
A1CBB "Initial release"  2025-11-26 RCSB 
# 
