data_A1H9M
# 
_chem_comp.id                                    A1H9M 
_chem_comp.name                                  "N-[4-(1H-indazol-5-yl)phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[4-(1H-indazol-5-yl)phenyl]prop-2-enamide (covalently bound)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-26 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        265.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9M 
_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        9F31 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H9M C1  C1  C 0 1 N N N N N N -6.684  -14.445 -0.043 -7.009 0.784  -0.690 C1  A1H9M 1  
A1H9M C2  C2  C 0 1 N N N N N N -7.679  -13.562 0.611  -6.223 -0.375 -0.075 C2  A1H9M 2  
A1H9M C3  C3  C 0 1 N N N N N N -7.702  -13.255 2.069  -4.755 -0.037 -0.065 C3  A1H9M 3  
A1H9M O1  O1  O 0 1 N N N N N N -8.191  -12.199 2.503  -4.374 1.027  -0.506 O1  A1H9M 4  
A1H9M N1  N1  N 0 1 N N N N N N -7.174  -14.213 2.876  -3.864 -0.916 0.434  N1  A1H9M 5  
A1H9M C4  C4  C 0 1 Y N N N N N -7.690  -14.749 4.088  -2.494 -0.645 0.356  C4  A1H9M 6  
A1H9M C5  C5  C 0 1 Y N N N N N -8.597  -14.063 4.901  -2.037 0.661  0.484  C5  A1H9M 7  
A1H9M C6  C6  C 0 1 Y N N N N N -9.092  -14.649 6.057  -0.687 0.932  0.407  C6  A1H9M 8  
A1H9M C7  C7  C 0 1 Y N N N N N -8.720  -15.940 6.444  0.220  -0.107 0.203  C7  A1H9M 9  
A1H9M C8  C8  C 0 1 Y N N N N N -9.308  -16.603 7.651  1.673  0.181  0.120  C8  A1H9M 10 
A1H9M C9  C9  C 0 1 Y N N N N N -9.277  -18.015 7.730  2.132  1.498  0.249  C9  A1H9M 11 
A1H9M C10 C10 C 0 1 Y N N N N N -9.826  -18.711 8.793  3.463  1.781  0.176  C10 A1H9M 12 
A1H9M C11 C11 C 0 1 Y N N N N N -10.449 -17.983 9.809  4.387  0.757  -0.029 C11 A1H9M 13 
A1H9M N2  N2  N 0 1 Y N N N N N -11.047 -18.376 10.959 5.752  0.725  -0.146 N2  A1H9M 14 
A1H9M N3  N3  N 0 1 Y N N N N N -11.504 -17.309 11.671 6.164  -0.596 -0.347 N3  A1H9M 15 
A1H9M C12 C12 C 0 1 Y N N N N N -11.203 -16.237 10.956 5.131  -1.389 -0.361 C12 A1H9M 16 
A1H9M C13 C13 C 0 1 Y N N N N N -10.509 -16.583 9.762  3.938  -0.572 -0.160 C13 A1H9M 17 
A1H9M C14 C14 C 0 1 Y N N N N N -9.948  -15.893 8.673  2.572  -0.855 -0.078 C14 A1H9M 18 
A1H9M C15 C15 C 0 1 Y N N N N N -7.837  -16.624 5.597  -0.241 -1.416 0.075  C15 A1H9M 19 
A1H9M C16 C16 C 0 1 Y N N N N N -7.327  -16.047 4.447  -1.591 -1.682 0.157  C16 A1H9M 20 
A1H9M H1  H1  H 0 1 N N N N N N -6.894  -14.500 -1.121 -6.668 0.954  -1.711 H1  A1H9M 21 
A1H9M H2  H2  H 0 1 N N N N N N -5.674  -14.038 0.113  -8.071 0.540  -0.697 H2  A1H9M 22 
A1H9M H4  H4  H 0 1 N N N N N N -7.590  -12.589 0.105  -6.564 -0.544 0.946  H4  A1H9M 23 
A1H9M H6  H6  H 0 1 N N N N N N -6.300  -14.594 2.575  -4.173 -1.738 0.848  H6  A1H9M 24 
A1H9M H7  H7  H 0 1 N N N N N N -8.915  -13.068 4.627  -2.740 1.466  0.643  H7  A1H9M 25 
A1H9M H8  H8  H 0 1 N N N N N N -9.783  -14.093 6.674  -0.333 1.947  0.506  H8  A1H9M 26 
A1H9M H9  H9  H 0 1 N N N N N N -8.808  -18.570 6.931  1.423  2.297  0.407  H9  A1H9M 27 
A1H9M H10 H10 H 0 1 N N N N N N -9.774  -19.789 8.836  3.803  2.801  0.276  H10 A1H9M 28 
A1H9M H11 H11 H 0 1 N N N N N N -11.141 -19.329 11.248 6.339  1.496  -0.097 H11 A1H9M 29 
A1H9M H12 H12 H 0 1 N N N N N N -11.453 -15.226 11.242 5.153  -2.460 -0.498 H12 A1H9M 30 
A1H9M H13 H13 H 0 1 N N N N N N -10.011 -14.816 8.625  2.220  -1.871 -0.172 H13 A1H9M 31 
A1H9M H14 H14 H 0 1 N N N N N N -7.546  -17.633 5.850  0.460  -2.223 -0.084 H14 A1H9M 32 
A1H9M H15 H15 H 0 1 N N N N N N -6.644  -16.605 3.824  -1.948 -2.697 0.063  H15 A1H9M 33 
A1H9M H3  H3  H 0 1 N N N N N N -6.745  -15.453 0.394  -6.849 1.686  -0.099 H3  A1H9M 34 
A1H9M H5  H5  H 0 1 N N N N N N -8.661  -14.004 0.386  -6.384 -1.277 -0.666 H5  A1H9M 35 
# 
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 
A1H9M C1  C2  SING N N 1  
A1H9M C2  C3  SING N N 2  
A1H9M C3  O1  DOUB N N 3  
A1H9M C3  N1  SING N N 4  
A1H9M N1  C4  SING N N 5  
A1H9M C4  C16 DOUB Y N 6  
A1H9M C4  C5  SING Y N 7  
A1H9M C16 C15 SING Y N 8  
A1H9M C5  C6  DOUB Y N 9  
A1H9M C15 C7  DOUB Y N 10 
A1H9M C6  C7  SING Y N 11 
A1H9M C7  C8  SING N N 12 
A1H9M C8  C9  SING Y N 13 
A1H9M C8  C14 DOUB Y N 14 
A1H9M C9  C10 DOUB Y N 15 
A1H9M C14 C13 SING Y N 16 
A1H9M C10 C11 SING Y N 17 
A1H9M C13 C11 DOUB Y N 18 
A1H9M C13 C12 SING Y N 19 
A1H9M C11 N2  SING Y N 20 
A1H9M C12 N3  DOUB Y N 21 
A1H9M N2  N3  SING Y N 22 
A1H9M C1  H1  SING N N 23 
A1H9M C1  H2  SING N N 24 
A1H9M C2  H4  SING N N 25 
A1H9M N1  H6  SING N N 26 
A1H9M C5  H7  SING N N 27 
A1H9M C6  H8  SING N N 28 
A1H9M C9  H9  SING N N 29 
A1H9M C10 H10 SING N N 30 
A1H9M N2  H11 SING N N 31 
A1H9M C12 H12 SING N N 32 
A1H9M C14 H13 SING N N 33 
A1H9M C15 H14 SING N N 34 
A1H9M C16 H15 SING N N 35 
A1H9M C1  H3  SING N N 36 
A1H9M C2  H5  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 
A1H9M InChI            InChI                1.06  "InChI=1S/C16H15N3O/c1-2-16(20)18-14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-17-19-15/h3-10H,2H2,1H3,(H,17,19)(H,18,20)" 
A1H9M InChIKey         InChI                1.06  RLWMPXUGNDBLGJ-UHFFFAOYSA-N                                                                                         
A1H9M SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccc(cc1)c2ccc3[nH]ncc3c2"                                                                                
A1H9M SMILES           CACTVS               3.385 "CCC(=O)Nc1ccc(cc1)c2ccc3[nH]ncc3c2"                                                                                
A1H9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(cc1)c2ccc3c(c2)cn[nH]3"                                                                              
A1H9M SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(cc1)c2ccc3c(c2)cn[nH]3"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H9M 
_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        "~{N}-[4-(1~{H}-indazol-5-yl)phenyl]propanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9M 
_pdbx_chem_comp_synonyms.name         "N-[4-(1H-indazol-5-yl)phenyl]prop-2-enamide (covalently bound)" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9M "Create component" 2024-04-26 PDBE 
A1H9M "Modify PCM"       2024-09-27 PDBE 
A1H9M "Initial release"  2025-01-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H9M 
_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               C1 
_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      ? 
# 
