data_NYX
# 
_chem_comp.id                                    NYX 
_chem_comp.name                                  "2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-25 
_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                        223.659 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYX 
_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        8AO3 
_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 
NYX C2  C1  C  0 1 N N N N N N 4.726  6.418 42.215 3.683  -0.424 0.989  C2  NYX 1  
NYX C3  C2  C  0 1 N N N N N N 5.467  6.843 43.464 2.775  0.035  -0.123 C3  NYX 2  
NYX C6  C3  C  0 1 N N N N N N 7.232  8.247 44.411 0.561  0.538  -1.007 C6  NYX 3  
NYX C7  C4  C  0 1 Y N N N N N 8.493  7.425 44.462 -0.869 0.511  -0.531 C7  NYX 4  
NYX C8  C5  C  0 1 Y N N N N N 8.473  6.162 45.038 -1.416 1.638  0.069  C8  NYX 5  
NYX C10 C6  C  0 1 Y N N N N N 10.792 5.881 44.569 -3.495 0.500  0.355  C10 NYX 6  
NYX C14 C7  C  0 1 Y N N N N N 12.178 7.266 43.586 -3.999 -1.651 -0.270 C14 NYX 7  
NYX C15 C8  C  0 1 Y N N N N N 10.859 7.119 43.992 -2.944 -0.642 -0.259 C15 NYX 8  
NYX C16 C9  C  0 1 Y N N N N N 9.697  7.907 43.935 -1.616 -0.618 -0.700 C16 NYX 9  
NYX O4  O1  O  0 1 N N N N N N 5.230  6.294 44.532 3.243  0.353  -1.196 O4  NYX 10 
NYX N5  N1  N  0 1 N N N N N N 6.362  7.819 43.321 1.443  0.092  0.075  N5  NYX 11 
NYX C9  C10 C  0 1 Y N N N N N 9.614  5.392 45.091 -2.710 1.640  0.508  C9  NYX 12 
NYX N11 N2  N  0 1 Y N N N N N 12.033 5.332 44.498 -4.789 0.188  0.679  N11 NYX 13 
NYX N13 N3  N  0 1 Y N N N N N 12.893 6.183 43.893 -5.055 -1.128 0.285  N13 NYX 14 
NYX H18 H1  H  0 1 N N N N N N 3.645  6.561 42.362 3.572  0.241  1.846  H18 NYX 15 
NYX H17 H2  H  0 1 N N N N N N 5.064  7.025 41.362 3.416  -1.440 1.280  H17 NYX 16 
NYX CL1 CL1 CL 0 0 N Y N N N N 4.927  5.385 42.021 5.393  -0.391 0.420  CL1 NYX 17 
NYX H21 H4  H  0 1 N N N N N N 7.499  9.304 44.262 0.671  -0.126 -1.863 H21 NYX 18 
NYX H20 H5  H  0 1 N N N N N N 6.693  8.136 45.364 0.828  1.554  -1.298 H20 NYX 19 
NYX H22 H6  H  0 1 N N N N N N 7.551  5.778 45.450 -0.811 2.525  0.191  H22 NYX 20 
NYX H24 H7  H  0 1 N N N N N N 12.572 8.140 43.088 -3.918 -2.651 -0.668 H24 NYX 21 
NYX H25 H8  H  0 1 N N N N N N 9.733  8.887 43.483 -1.185 -1.489 -1.172 H25 NYX 22 
NYX H19 H9  H  0 1 N N N N N N 6.440  8.275 42.434 1.069  -0.162 0.933  H19 NYX 23 
NYX H23 H10 H  0 1 N N N N N N 9.586  4.410 45.539 -3.122 2.522  0.974  H23 NYX 24 
NYX H12 H11 H  0 1 N N N N N N 12.276 4.426 44.844 -5.420 0.783  1.113  H12 NYX 25 
# 
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 
NYX C2  C3  SING N N 1  
NYX N5  C3  SING N N 2  
NYX N5  C6  SING N N 3  
NYX C3  O4  DOUB N N 4  
NYX C14 N13 DOUB Y N 5  
NYX C14 C15 SING Y N 6  
NYX N13 N11 SING Y N 7  
NYX C16 C15 DOUB Y N 8  
NYX C16 C7  SING Y N 9  
NYX C15 C10 SING Y N 10 
NYX C6  C7  SING N N 11 
NYX C7  C8  DOUB Y N 12 
NYX N11 C10 SING Y N 13 
NYX C10 C9  DOUB Y N 14 
NYX C8  C9  SING Y N 15 
NYX C2  H18 SING N N 16 
NYX C2  H17 SING N N 17 
NYX C2  CL1 SING N N 18 
NYX C6  H21 SING N N 19 
NYX C6  H20 SING N N 20 
NYX C8  H22 SING N N 21 
NYX C14 H24 SING N N 22 
NYX C16 H25 SING N N 23 
NYX N5  H19 SING N N 24 
NYX C9  H23 SING N N 25 
NYX N11 H12 SING N N 26 
# 
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 
NYX InChI            InChI                1.06    "InChI=1S/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)" 
NYX InChIKey         InChI                1.06    ISIFBXASHNTXOY-UHFFFAOYSA-N                                                                      
NYX SMILES_CANONICAL CACTVS               3.385   "ClCC(=O)NCc1ccc2[nH]ncc2c1"                                                                     
NYX SMILES           CACTVS               3.385   "ClCC(=O)NCc1ccc2[nH]ncc2c1"                                                                     
NYX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1CNC(=O)CCl)cn[nH]2"                                                                   
NYX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1CNC(=O)CCl)cn[nH]2"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           NYX 
_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        "2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NYX "Create component" 2022-08-25 PDBE 
NYX "Initial release"  2022-09-28 RCSB 
NYX "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NYX 
_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               C2 
_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      ? 
# 
