data_JH1
# 
_chem_comp.id                                    JH1 
_chem_comp.name                                  "1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-10 
_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                        247.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JH1 
_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        5QE3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
JH1 C13  C1  C 0 1 Y N N N N N 52.243 -30.925 -28.171 3.130  0.217  -1.256 C13  JH1 1  
JH1 C15  C2  C 0 1 Y N N N N N 52.617 -30.715 -25.812 4.899  -0.791 0.006  C15  JH1 2  
JH1 C17  C3  C 0 1 Y N N N N N 51.407 -29.024 -26.985 3.205  0.482  1.123  C17  JH1 3  
JH1 C01  C4  C 0 1 N N N N N N 56.743 -24.437 -33.753 -6.303 -1.399 -0.764 C01  JH1 4  
JH1 C02  C5  C 0 1 N N N N N N 56.655 -25.948 -33.527 -5.784 -0.431 0.302  C02  JH1 5  
JH1 N03  N1  N 0 1 Y N N N N N 55.690 -26.349 -32.439 -4.321 -0.388 0.251  N03  JH1 6  
JH1 C04  C6  C 0 1 Y N N N N N 54.924 -27.509 -32.371 -3.573 0.718  0.105  C04  JH1 7  
JH1 C05  C7  C 0 1 Y N N N N N 54.181 -27.441 -31.196 -2.250 0.325  0.107  C05  JH1 8  
JH1 C06  C8  C 0 1 Y N N N N N 54.577 -26.199 -30.594 -2.232 -1.079 0.262  C06  JH1 9  
JH1 N07  N2  N 0 1 Y N N N N N 55.492 -25.547 -31.371 -3.466 -1.491 0.353  N07  JH1 10 
JH1 C08  C9  C 0 1 N N N N N N 53.210 -28.498 -30.720 -1.076 1.206  -0.028 C08  JH1 11 
JH1 O09  O1  O 0 1 N N N N N N 53.424 -29.676 -30.952 -1.227 2.406  -0.157 O09  JH1 12 
JH1 N10  N3  N 0 1 N N N N N N 52.042 -28.113 -30.011 0.166  0.682  -0.009 N10  JH1 13 
JH1 C11  C10 C 0 1 N N N N N N 51.036 -29.147 -29.476 1.333  1.557  -0.143 C11  JH1 14 
JH1 C12  C11 C 0 1 Y N N N N N 51.552 -29.729 -28.165 2.591  0.729  -0.091 C12  JH1 15 
JH1 C14  C12 C 0 1 Y N N N N N 52.792 -31.447 -27.019 4.284  -0.543 -1.209 C14  JH1 16 
JH1 C16  C13 C 0 1 Y N N N N N 51.903 -29.494 -25.794 4.358  -0.278 1.173  C16  JH1 17 
JH1 F18  F1  F 0 1 N N N N N N 53.142 -31.184 -24.690 6.027  -1.534 0.053  F18  JH1 18 
JH1 H131 H1  H 0 0 N N N N N N 52.356 -31.464 -29.100 2.647  0.407  -2.203 H131 JH1 19 
JH1 H171 H2  H 0 0 N N N N N N 50.889 -28.077 -27.000 2.783  0.882  2.033  H171 JH1 20 
JH1 H012 H3  H 0 0 N N N N N N 57.463 -24.227 -34.557 -7.392 -1.431 -0.726 H012 JH1 21 
JH1 H013 H4  H 0 0 N N N N N N 55.753 -24.051 -34.038 -5.984 -1.060 -1.749 H013 JH1 22 
JH1 H011 H5  H 0 0 N N N N N N 57.076 -23.947 -32.826 -5.903 -2.395 -0.575 H011 JH1 23 
JH1 H021 H6  H 0 0 N N N N N N 56.333 -26.420 -34.467 -6.184 0.565  0.113  H021 JH1 24 
JH1 H022 H7  H 0 0 N N N N N N 57.655 -26.316 -33.255 -6.104 -0.771 1.287  H022 JH1 25 
JH1 H041 H8  H 0 0 N N N N N N 54.909 -28.311 -33.094 -3.940 1.728  0.004  H041 JH1 26 
JH1 H061 H9  H 0 0 N N N N N N 54.201 -25.829 -29.651 -1.350 -1.702 0.304  H061 JH1 27 
JH1 H101 H10 H 0 0 N N N N N N 51.868 -27.141 -29.855 0.287  -0.275 0.094  H101 JH1 28 
JH1 H111 H11 H 0 0 N N N N N N 50.066 -28.659 -29.303 1.284  2.084  -1.096 H111 JH1 29 
JH1 H112 H12 H 0 0 N N N N N N 50.914 -29.955 -30.213 1.340  2.280  0.672  H112 JH1 30 
JH1 H141 H13 H 0 0 N N N N N N 53.336 -32.380 -27.033 4.704  -0.943 -2.120 H141 JH1 31 
JH1 H161 H14 H 0 0 N N N N N N 51.753 -28.949 -24.874 4.837  -0.472 2.121  H161 JH1 32 
# 
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 
JH1 C01 C02  SING N N 1  
JH1 C02 N03  SING N N 2  
JH1 N03 C04  SING Y N 3  
JH1 N03 N07  SING Y N 4  
JH1 C04 C05  DOUB Y N 5  
JH1 N07 C06  DOUB Y N 6  
JH1 C05 C08  SING N N 7  
JH1 C05 C06  SING Y N 8  
JH1 O09 C08  DOUB N N 9  
JH1 C08 N10  SING N N 10 
JH1 N10 C11  SING N N 11 
JH1 C11 C12  SING N N 12 
JH1 C13 C12  DOUB Y N 13 
JH1 C13 C14  SING Y N 14 
JH1 C12 C17  SING Y N 15 
JH1 C14 C15  DOUB Y N 16 
JH1 C17 C16  DOUB Y N 17 
JH1 C15 C16  SING Y N 18 
JH1 C15 F18  SING N N 19 
JH1 C13 H131 SING N N 20 
JH1 C17 H171 SING N N 21 
JH1 C01 H012 SING N N 22 
JH1 C01 H013 SING N N 23 
JH1 C01 H011 SING N N 24 
JH1 C02 H021 SING N N 25 
JH1 C02 H022 SING N N 26 
JH1 C04 H041 SING N N 27 
JH1 C06 H061 SING N N 28 
JH1 N10 H101 SING N N 29 
JH1 C11 H111 SING N N 30 
JH1 C11 H112 SING N N 31 
JH1 C14 H141 SING N N 32 
JH1 C16 H161 SING N N 33 
# 
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 
JH1 SMILES           ACDLabs              12.01 "c1c(ccc(F)c1)CNC(c2cn(CC)nc2)=O"                                                                       
JH1 InChI            InChI                1.03  "InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)" 
JH1 InChIKey         InChI                1.03  JRTRCSIVSIKKCQ-UHFFFAOYSA-N                                                                             
JH1 SMILES_CANONICAL CACTVS               3.385 "CCn1cc(cn1)C(=O)NCc2ccc(F)cc2"                                                                         
JH1 SMILES           CACTVS               3.385 "CCn1cc(cn1)C(=O)NCc2ccc(F)cc2"                                                                         
JH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cc(cn1)C(=O)NCc2ccc(cc2)F"                                                                         
JH1 SMILES           "OpenEye OEToolkits" 2.0.6 "CCn1cc(cn1)C(=O)NCc2ccc(cc2)F"                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JH1 "SYSTEMATIC NAME" ACDLabs              12.01 "1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide" 
JH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-~{N}-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JH1 "Create component" 2018-09-10 RCSB 
JH1 "Initial release"  2018-10-10 RCSB 
JH1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JH1 
_pdbx_chem_comp_pcm.modified_residue_id                ASN 
_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               O09 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ND2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
