data_NB3
# 
_chem_comp.id                                    NB3 
_chem_comp.name                                  "~{N}-[(1-methylindazol-3-yl)methyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-16 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        217.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NB3 
_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        8AOB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
NB3 C1  C1  C 0 1 N N N N N N 12.492 8.566  42.043 -3.159 2.627  -0.460 C1  NB3 1  
NB3 C5  C2  C 0 1 N N N N N N 7.977  9.274  43.809 1.072  0.359  1.006  C5  NB3 2  
NB3 C7  C3  C 0 1 N N N N N N 5.948  8.006  43.332 3.269  0.009  0.012  C7  NB3 3  
NB3 C10 C4  C 0 1 N N N N N N 4.297  6.338  42.285 5.609  -0.363 -0.719 C10 NB3 4  
NB3 C11 C5  C 0 1 Y N N N N N 9.719  7.383  44.095 -1.338 -0.454 0.284  C11 NB3 5  
NB3 C12 C6  C 0 1 Y N N N N N 9.176  6.409  44.939 -1.329 -1.851 0.359  C12 NB3 6  
NB3 C13 C7  C 0 1 Y N N N N N 9.905  5.270  45.267 -2.453 -2.552 0.032  C13 NB3 7  
NB3 C14 C8  C 0 1 Y N N N N N 11.185 5.084  44.757 -3.606 -1.891 -0.375 C14 NB3 8  
NB3 C15 C9  C 0 1 Y N N N N N 11.744 6.042  43.916 -3.639 -0.528 -0.457 C15 NB3 9  
NB3 C16 C10 C 0 1 Y N N N N N 11.004 7.182  43.592 -2.508 0.214  -0.129 C16 NB3 10 
NB3 C9  C11 C 0 1 N N N N N N 4.841  7.767  42.319 4.170  -0.136 -1.188 C9  NB3 11 
NB3 O8  O1  O 0 1 N N N N N N 5.922  7.501  44.455 3.732  -0.063 1.130  O8  NB3 12 
NB3 N6  N1  N 0 1 N N N N N N 6.937  8.799  42.915 1.949  0.218  -0.159 N6  NB3 13 
NB3 C4  C12 C 0 1 Y N N N N N 9.288  8.592  43.581 -0.345 0.583  0.545  C4  NB3 14 
NB3 N3  N2  N 0 1 Y N N N N N 10.226 9.140  42.799 -0.902 1.736  0.309  N3  NB3 15 
NB3 N2  N3  N 0 1 Y N N N N N 11.291 8.263  42.807 -2.225 1.555  -0.107 N2  NB3 16 
NB3 H18 H1  H 0 1 N N N N N N 12.366 9.530  41.528 -3.077 2.844  -1.525 H18 NB3 17 
NB3 H19 H2  H 0 1 N N N N N N 13.354 8.624  42.723 -4.177 2.311  -0.231 H19 NB3 18 
NB3 H17 H3  H 0 1 N N N N N N 12.664 7.773  41.300 -2.918 3.522  0.113  H17 NB3 19 
NB3 H20 H4  H 0 1 N N N N N N 8.110  10.355 43.652 1.120  -0.549 1.608  H20 NB3 20 
NB3 H21 H5  H 0 1 N N N N N N 7.660  9.091  44.846 1.398  1.209  1.605  H21 NB3 21 
NB3 H24 H6  H 0 1 N N N N N N 3.505  6.265  41.525 5.935  0.487  -0.120 H24 NB3 22 
NB3 H25 H7  H 0 1 N N N N N N 5.111  5.642  42.034 5.656  -1.271 -0.118 H25 NB3 23 
NB3 H1  H8  H 0 1 N Y N N N N 3.884  6.079  43.271 6.261  -0.468 -1.587 H1  NB3 24 
NB3 H26 H9  H 0 1 N N N N N N 8.182  6.542  45.340 -0.437 -2.372 0.674  H26 NB3 25 
NB3 H27 H10 H 0 1 N N N N N N 9.474  4.526  45.921 -2.447 -3.630 0.090  H27 NB3 26 
NB3 H28 H11 H 0 1 N N N N N N 11.745 4.197  45.013 -4.486 -2.463 -0.631 H28 NB3 27 
NB3 H29 H12 H 0 1 N N N N N N 12.739 5.906  43.518 -4.541 -0.027 -0.775 H29 NB3 28 
NB3 H23 H13 H 0 1 N N N N N N 5.234  8.007  41.320 3.845  -0.986 -1.787 H23 NB3 29 
NB3 H30 H14 H 0 1 N N N N N N 4.008  8.444  42.557 4.123  0.772  -1.789 H30 NB3 30 
NB3 H22 H15 H 0 1 N N N N N N 6.962  9.075  41.954 1.579  0.276  -1.054 H22 NB3 31 
# 
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 
NB3 C1  N2  SING N N 1  
NB3 C10 C9  SING N N 2  
NB3 C9  C7  SING N N 3  
NB3 N3  N2  SING Y N 4  
NB3 N3  C4  DOUB Y N 5  
NB3 N2  C16 SING Y N 6  
NB3 N6  C7  SING N N 7  
NB3 N6  C5  SING N N 8  
NB3 C7  O8  DOUB N N 9  
NB3 C4  C5  SING N N 10 
NB3 C4  C11 SING Y N 11 
NB3 C16 C15 DOUB Y N 12 
NB3 C16 C11 SING Y N 13 
NB3 C15 C14 SING Y N 14 
NB3 C11 C12 DOUB Y N 15 
NB3 C14 C13 DOUB Y N 16 
NB3 C12 C13 SING Y N 17 
NB3 C1  H18 SING N N 18 
NB3 C1  H19 SING N N 19 
NB3 C1  H17 SING N N 20 
NB3 C5  H20 SING N N 21 
NB3 C5  H21 SING N N 22 
NB3 C10 H24 SING N N 23 
NB3 C10 H25 SING N N 24 
NB3 C10 H1  SING N N 25 
NB3 C12 H26 SING N N 26 
NB3 C13 H27 SING N N 27 
NB3 C14 H28 SING N N 28 
NB3 C15 H29 SING N N 29 
NB3 C9  H23 SING N N 30 
NB3 C9  H30 SING N N 31 
NB3 N6  H22 SING N N 32 
# 
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 
NB3 InChI            InChI                1.06    "InChI=1S/C12H15N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7H,3,8H2,1-2H3,(H,13,16)" 
NB3 InChIKey         InChI                1.06    DEHXEHSVIKWPOQ-UHFFFAOYSA-N                                                                   
NB3 SMILES_CANONICAL CACTVS               3.385   "CCC(=O)NCc1nn(C)c2ccccc12"                                                                   
NB3 SMILES           CACTVS               3.385   "CCC(=O)NCc1nn(C)c2ccccc12"                                                                   
NB3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)NCc1c2ccccc2n(n1)C"                                                                   
NB3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)NCc1c2ccccc2n(n1)C"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           NB3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(1-methylindazol-3-yl)methyl]propanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      NB3 
_pdbx_chem_comp_synonyms.name         "N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "Cn1nc(CNC(=O)C=C)c2ccccc12" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NB3 "Create component" 2022-08-16 PDBE 
NB3 "Initial release"  2022-09-28 RCSB 
NB3 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NB3 
_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               C10 
_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      ? 
# 
