data_NXI
# 
_chem_comp.id                                    NXI 
_chem_comp.name                                  "~{N}-(1~{H}-indazol-5-ylmethyl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-24 
_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                        203.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NXI 
_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        8AO2 
_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 
NXI C1  C1  C 0 1 N N N N N N 4.593  6.264  42.323 5.665  -0.535 0.701  C1  NXI 1  
NXI C2  C2  C 0 1 N N N N N N 5.155  7.675  42.286 4.202  -0.503 1.150  C2  NXI 2  
NXI C3  C3  C 0 1 N N N N N N 6.113  7.966  43.421 3.331  -0.085 -0.007 C3  NXI 3  
NXI C6  C4  C 0 1 N N N N N N 8.117  9.121  44.153 1.150  0.419  -0.968 C6  NXI 4  
NXI C7  C5  C 0 1 Y N N N N N 9.218  8.098  44.235 -0.291 0.451  -0.526 C7  NXI 5  
NXI C8  C6  C 0 1 Y N N N N N 8.997  6.878  44.862 -0.823 1.622  -0.001 C8  NXI 6  
NXI C10 C7  C 0 1 Y N N N N N 11.247 6.217  44.377 -2.935 0.549  0.297  C10 NXI 7  
NXI C14 C8  C 0 1 Y N N N N N 12.802 7.337  43.329 -3.477 -1.620 -0.221 C14 NXI 8  
NXI C15 C9  C 0 1 Y N N N N N 11.496 7.399  43.756 -2.398 -0.637 -0.240 C15 NXI 9  
NXI C16 C10 C 0 1 Y N N N N N 10.474 8.353  43.680 -1.061 -0.669 -0.650 C16 NXI 10 
NXI O4  O1  O 0 1 N N N N N N 5.928  7.473  44.532 3.830  0.162  -1.084 O4  NXI 11 
NXI N5  N1  N 0 1 N N N N N N 7.136  8.774  43.139 1.997  0.014  0.156  N5  NXI 12 
NXI C9  C11 C 0 1 Y N N N N N 10.002 5.937  44.938 -2.126 1.677  0.407  C9  NXI 13 
NXI N11 N2  N 0 1 Y N N N N N 12.376 5.484  44.316 -4.243 0.285  0.607  N11 NXI 14 
NXI N13 N3  N 0 1 Y N N N N N 13.351 6.175  43.663 -4.532 -1.044 0.279  N13 NXI 15 
NXI H17 H1  H 0 1 N N N N N N 3.908  6.119  41.475 5.778  -1.248 -0.115 H17 NXI 16 
NXI H18 H2  H 0 1 N N N N N N 5.418  5.539  42.256 5.963  0.457  0.361  H18 NXI 17 
NXI H1  H3  H 0 1 N Y N N N N 4.047  6.112  43.266 6.295  -0.837 1.538  H1  NXI 18 
NXI H19 H4  H 0 1 N N N N N N 5.689  7.814  41.334 3.904  -1.494 1.490  H19 NXI 19 
NXI H27 H5  H 0 1 N N N N N N 4.318  8.386  42.344 4.089  0.211  1.966  H27 NXI 20 
NXI H21 H6  H 0 1 N N N N N N 8.556  10.098 43.904 1.263  -0.294 -1.785 H21 NXI 21 
NXI H22 H7  H 0 1 N N N N N N 7.614  9.183  45.129 1.447  1.411  -1.308 H22 NXI 22 
NXI H23 H8  H 0 1 N N N N N N 8.030  6.665  45.293 -0.200 2.500  0.086  H23 NXI 23 
NXI H25 H9  H 0 1 N N N N N N 13.311 8.126  42.795 -3.412 -2.643 -0.561 H25 NXI 24 
NXI H26 H10 H 0 1 N N N N N N 10.659 9.296  43.187 -0.641 -1.574 -1.064 H26 NXI 25 
NXI H20 H11 H 0 1 N N N N N N 7.229  9.147  42.216 1.597  -0.184 1.018  H20 NXI 26 
NXI H24 H12 H 0 1 N N N N N N 9.826  4.991  45.428 -2.528 2.593  0.813  H24 NXI 27 
NXI H12 H13 H 0 1 N N N N N N 12.483 4.565  44.696 -4.869 0.918  0.993  H12 NXI 28 
# 
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 
NXI C2  C1  SING N N 1  
NXI C2  C3  SING N N 2  
NXI N5  C3  SING N N 3  
NXI N5  C6  SING N N 4  
NXI C14 N13 DOUB Y N 5  
NXI C14 C15 SING Y N 6  
NXI C3  O4  DOUB N N 7  
NXI N13 N11 SING Y N 8  
NXI C16 C15 DOUB Y N 9  
NXI C16 C7  SING Y N 10 
NXI C15 C10 SING Y N 11 
NXI C6  C7  SING N N 12 
NXI C7  C8  DOUB Y N 13 
NXI N11 C10 SING Y N 14 
NXI C10 C9  DOUB Y N 15 
NXI C8  C9  SING Y N 16 
NXI C1  H17 SING N N 17 
NXI C1  H18 SING N N 18 
NXI C1  H1  SING N N 19 
NXI C2  H19 SING N N 20 
NXI C2  H27 SING N N 21 
NXI C6  H21 SING N N 22 
NXI C6  H22 SING N N 23 
NXI C8  H23 SING N N 24 
NXI C14 H25 SING N N 25 
NXI C16 H26 SING N N 26 
NXI N5  H20 SING N N 27 
NXI C9  H24 SING N N 28 
NXI N11 H12 SING N N 29 
# 
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 
NXI InChI            InChI                1.06    "InChI=1S/C11H13N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)" 
NXI InChIKey         InChI                1.06    QYEZEWINHDDRMN-UHFFFAOYSA-N                                                                         
NXI SMILES_CANONICAL CACTVS               3.385   "CCC(=O)NCc1ccc2[nH]ncc2c1"                                                                         
NXI SMILES           CACTVS               3.385   "CCC(=O)NCc1ccc2[nH]ncc2c1"                                                                         
NXI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)NCc1ccc2c(c1)cn[nH]2"                                                                       
NXI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)NCc1ccc2c(c1)cn[nH]2"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           NXI 
_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~{H}-indazol-5-ylmethyl)propanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      NXI 
_pdbx_chem_comp_synonyms.name         "N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "C=CC(=O)NCc1ccc2[nH]ncc2c1" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NXI "Create component" 2022-08-24 PDBE 
NXI "Initial release"  2022-09-28 RCSB 
NXI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NXI 
_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      ? 
# 
