data_A1D98
# 
_chem_comp.id                                    A1D98 
_chem_comp.name                                  "methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        231.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D98 
_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        9IWB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D98 C10 C1  C 0 1 Y N N N N N -3.855 -12.325 -13.330 -1.738 -0.672 -0.133 C10 A1D98 1  
A1D98 C13 C2  C 0 1 Y N N N N N -6.154 -10.802 -13.329 -4.376 0.167  -0.012 C13 A1D98 2  
A1D98 C15 C3  C 0 1 Y N N N N N -3.772 -10.948 -13.386 -2.072 0.623  -0.511 C15 A1D98 3  
A1D98 C17 C4  C 0 1 N N N N N N -8.393 -9.280  -13.329 -6.858 0.955  0.101  C17 A1D98 4  
A1D98 C01 C5  C 0 1 N N N N N N -1.241 -18.085 -15.858 6.736  0.482  0.049  C01 A1D98 5  
A1D98 C03 C6  C 0 1 N N N N N N -1.303 -16.505 -14.170 4.386  0.092  0.008  C03 A1D98 6  
A1D98 C05 C7  C 0 1 N N N N N N -1.270 -16.367 -12.647 2.952  0.517  0.196  C05 A1D98 7  
A1D98 C06 C8  C 0 1 N N N N N N -1.031 -14.884 -12.362 2.025  -0.651 -0.145 C06 A1D98 8  
A1D98 C07 C9  C 0 1 N N N N N N -2.342 -14.106 -12.342 0.591  -0.225 0.043  C07 A1D98 9  
A1D98 C11 C10 C 0 1 Y N N N N N -5.091 -12.944 -13.281 -2.724 -1.547 0.306  C11 A1D98 10 
A1D98 C12 C11 C 0 1 Y N N N N N -6.243 -12.180 -13.276 -4.037 -1.133 0.367  C12 A1D98 11 
A1D98 C14 C12 C 0 1 Y N N N N N -4.921 -10.187 -13.384 -3.383 1.044  -0.451 C14 A1D98 12 
A1D98 C16 C13 C 0 1 N N N N N N -7.417 -9.948  -13.329 -5.740 0.600  0.050  C16 A1D98 13 
A1D98 N09 N1  N 0 1 N N N N N N -2.629 -13.089 -13.331 -0.408 -1.097 -0.200 N09 A1D98 14 
A1D98 O02 O1  O 0 1 N N N N N N -1.930 -17.600 -14.747 5.380  0.960  0.250  O02 A1D98 15 
A1D98 O04 O2  O 0 1 N N N N N N -0.801 -15.678 -14.853 4.640  -1.030 -0.360 O04 A1D98 16 
A1D98 O08 O3  O 0 1 N N N N N N -3.130 -14.361 -11.514 0.336  0.901  0.413  O08 A1D98 17 
A1D98 H1  H1  H 0 1 N N N N N N -2.806 -10.467 -13.431 -1.303 1.301  -0.852 H1  A1D98 18 
A1D98 H2  H2  H 0 1 N N N N N N -9.268 -8.681  -13.329 -7.857 1.273  0.147  H2  A1D98 19 
A1D98 H3  H3  H 0 1 N N N N N N -1.779 -18.949 -16.275 7.442  1.280  0.279  H3  A1D98 20 
A1D98 H4  H4  H 0 1 N N N N N N -1.171 -17.294 -16.620 6.923  -0.368 0.705  H4  A1D98 21 
A1D98 H5  H5  H 0 1 N N N N N N -0.229 -18.394 -15.556 6.862  0.174  -0.989 H5  A1D98 22 
A1D98 H6  H6  H 0 1 N N N N N N -2.228 -16.690 -12.213 2.795  0.816  1.232  H6  A1D98 23 
A1D98 H7  H7  H 0 1 N N N N N N -0.454 -16.973 -12.226 2.734  1.359  -0.462 H7  A1D98 24 
A1D98 H8  H8  H 0 1 N N N N N N -0.539 -14.782 -11.384 2.182  -0.949 -1.181 H8  A1D98 25 
A1D98 H9  H9  H 0 1 N N N N N N -0.380 -14.469 -13.145 2.243  -1.492 0.513  H9  A1D98 26 
A1D98 H10 H10 H 0 1 N N N N N N -5.156 -14.022 -13.247 -2.461 -2.553 0.599  H10 A1D98 27 
A1D98 H11 H11 H 0 1 N N N N N N -7.210 -12.659 -13.231 -4.803 -1.814 0.707  H11 A1D98 28 
A1D98 H12 H12 H 0 1 N N N N N N -4.856 -9.110  -13.425 -3.642 2.050  -0.745 H12 A1D98 29 
A1D98 H13 H13 H 0 1 N N N N N N -1.951 -12.908 -14.044 -0.204 -2.019 -0.422 H13 A1D98 30 
# 
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 
A1D98 C01 O02 SING N N 1  
A1D98 O04 C03 DOUB N N 2  
A1D98 O02 C03 SING N N 3  
A1D98 C03 C05 SING N N 4  
A1D98 C15 C14 DOUB Y N 5  
A1D98 C15 C10 SING Y N 6  
A1D98 C14 C13 SING Y N 7  
A1D98 N09 C10 SING N N 8  
A1D98 N09 C07 SING N N 9  
A1D98 C10 C11 DOUB Y N 10 
A1D98 C13 C16 SING N N 11 
A1D98 C13 C12 DOUB Y N 12 
A1D98 C17 C16 TRIP N N 13 
A1D98 C11 C12 SING Y N 14 
A1D98 C05 C06 SING N N 15 
A1D98 C06 C07 SING N N 16 
A1D98 C07 O08 DOUB N N 17 
A1D98 C15 H1  SING N N 18 
A1D98 C17 H2  SING N N 19 
A1D98 C01 H3  SING N N 20 
A1D98 C01 H4  SING N N 21 
A1D98 C01 H5  SING N N 22 
A1D98 C05 H6  SING N N 23 
A1D98 C05 H7  SING N N 24 
A1D98 C06 H8  SING N N 25 
A1D98 C06 H9  SING N N 26 
A1D98 C11 H10 SING N N 27 
A1D98 C12 H11 SING N N 28 
A1D98 C14 H12 SING N N 29 
A1D98 N09 H13 SING N N 30 
# 
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 
A1D98 InChI            InChI                1.06  "InChI=1S/C13H13NO3/c1-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17-2/h1,4-7H,8-9H2,2H3,(H,14,15)" 
A1D98 InChIKey         InChI                1.06  HMVIXCAGQZCUNY-UHFFFAOYSA-N                                                                    
A1D98 SMILES_CANONICAL CACTVS               3.385 "COC(=O)CCC(=O)Nc1ccc(cc1)C#C"                                                                 
A1D98 SMILES           CACTVS               3.385 "COC(=O)CCC(=O)Nc1ccc(cc1)C#C"                                                                 
A1D98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)CCC(=O)Nc1ccc(cc1)C#C"                                                                 
A1D98 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)CCC(=O)Nc1ccc(cc1)C#C"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D98 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D98 "Create component" 2024-07-30 PDBC 
A1D98 "Modify PCM"       2024-09-27 PDBE 
A1D98 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D98 
_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               C05 
_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      ? 
# 
