data_4JS
# 
_chem_comp.id                                    4JS 
_chem_comp.name                                  "N-(quinolin-3-yl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(quinolin-3-yl)prop-2-enamide, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-23 
_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                        200.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4JS 
_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        4YRS 
_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 
4JS N1  N1  N 0 1 Y N N N N N 63.263 7.684 20.134 -1.538 1.879  -0.211 N1  4JS 1  
4JS C11 C1  C 0 1 Y N N N N N 64.891 6.831 18.082 -0.032 -0.381 0.338  C11 4JS 2  
4JS C5  C2  C 0 1 Y N N N N N 64.577 7.945 20.204 -2.165 0.703  -0.105 C5  4JS 3  
4JS C4  C3  C 0 1 Y N N N N N 62.730 7.022 19.094 -0.241 1.980  -0.062 C4  4JS 4  
4JS C3  C4  C 0 1 Y N N N N N 63.523 6.564 18.030 0.556  0.863  0.216  C3  4JS 5  
4JS C6  C5  C 0 1 Y N N N N N 65.084 8.644 21.297 -3.559 0.611  -0.268 C6  4JS 6  
4JS C1  C6  C 0 1 N N N N N N 61.430 4.840 15.429 4.245  0.117  0.258  C1  4JS 7  
4JS C2  C7  C 0 1 N N N N N N 61.741 5.563 16.737 2.766  0.015  -0.016 C2  4JS 8  
4JS C9  C8  C 0 1 Y N N N N N 66.786 7.802 19.240 -2.094 -1.703 0.285  C9  4JS 9  
4JS C8  C9  C 0 1 Y N N N N N 67.306 8.501 20.330 -3.445 -1.753 0.121  C8  4JS 10 
4JS C7  C10 C 0 1 Y N N N N N 66.456 8.922 21.359 -4.174 -0.598 -0.154 C7  4JS 11 
4JS O   O1  O 0 1 N N N N N N 60.837 5.832 17.514 2.321  -0.960 -0.584 O   4JS 12 
4JS C   C11 C 0 1 N N N N N N 59.975 4.388 15.279 4.950  -1.130 -0.278 C   4JS 13 
4JS N   N2  N 0 1 N N N N N N 63.036 5.875 16.951 1.939  1.006  0.371  N   4JS 14 
4JS C10 C12 C 0 1 Y N N N N N 65.419 7.525 19.172 -1.426 -0.473 0.175  C10 4JS 15 
4JS H1  H1  H 0 1 N N N N N N 65.539 6.502 17.283 0.562  -1.258 0.552  H1  4JS 16 
4JS H2  H2  H 0 1 N N N N N N 61.666 6.838 19.076 0.226  2.950  -0.156 H2  4JS 17 
4JS H3  H3  H 0 1 N N N N N N 64.426 8.969 22.089 -4.139 1.496  -0.481 H3  4JS 18 
4JS H4  H4  H 0 1 N N N N N N 62.073 3.950 15.368 4.645  1.002  -0.236 H4  4JS 19 
4JS H5  H5  H 0 1 N N N N N N 61.665 5.520 14.597 4.411  0.195  1.332  H5  4JS 20 
4JS H6  H6  H 0 1 N N N N N N 67.442 7.474 18.447 -1.539 -2.605 0.498  H6  4JS 21 
4JS H7  H7  H 0 1 N N N N N N 68.363 8.717 20.379 -3.958 -2.699 0.206  H7  4JS 22 
4JS H8  H8  H 0 1 N N N N N N 66.858 9.462 22.203 -5.245 -0.663 -0.280 H8  4JS 23 
4JS H9  H9  H 0 1 N N N N N N 59.846 3.880 14.312 6.020  -1.056 -0.080 H9  4JS 24 
4JS H10 H10 H 0 1 N N N N N N 59.721 3.695 16.094 4.550  -2.015 0.216  H10 4JS 25 
4JS H11 H11 H 0 1 N Y N N N N 59.312 5.265 15.323 4.784  -1.208 -1.353 H11 4JS 26 
4JS H12 H12 H 0 1 N N N N N N 63.697 5.578 16.262 2.303  1.819  0.756  H12 4JS 27 
# 
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 
4JS C   C1  SING N N 1  
4JS C1  C2  SING N N 2  
4JS C2  N   SING N N 3  
4JS C2  O   DOUB N N 4  
4JS N   C3  SING N N 5  
4JS C3  C11 DOUB Y N 6  
4JS C3  C4  SING Y N 7  
4JS C11 C10 SING Y N 8  
4JS C4  N1  DOUB Y N 9  
4JS C10 C9  DOUB Y N 10 
4JS C10 C5  SING Y N 11 
4JS C9  C8  SING Y N 12 
4JS N1  C5  SING Y N 13 
4JS C5  C6  DOUB Y N 14 
4JS C8  C7  DOUB Y N 15 
4JS C6  C7  SING Y N 16 
4JS C11 H1  SING N N 17 
4JS C4  H2  SING N N 18 
4JS C6  H3  SING N N 19 
4JS C1  H4  SING N N 20 
4JS C1  H5  SING N N 21 
4JS C9  H6  SING N N 22 
4JS C8  H7  SING N N 23 
4JS C7  H8  SING N N 24 
4JS C   H9  SING N N 25 
4JS C   H10 SING N N 26 
4JS C   H11 SING N N 27 
4JS N   H12 SING N N 28 
# 
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 
4JS SMILES           ACDLabs              12.01 "n1c2ccccc2cc(c1)NC(CC)=O"                                                             
4JS InChI            InChI                1.03  "InChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)" 
4JS InChIKey         InChI                1.03  MISHSHICMVHYDE-UHFFFAOYSA-N                                                            
4JS SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cnc2ccccc2c1"                                                               
4JS SMILES           CACTVS               3.385 "CCC(=O)Nc1cnc2ccccc2c1"                                                               
4JS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1cc2ccccc2nc1"                                                               
4JS SMILES           "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1cc2ccccc2nc1"                                                               
# 
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 
4JS "SYSTEMATIC NAME" ACDLabs              12.01 "N-(quinolin-3-yl)propanamide" 
4JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 N-quinolin-3-ylpropanamide     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4JS "Create component" 2015-03-23 RCSB 
4JS "Initial release"  2015-08-12 RCSB 
4JS "Modify synonyms"  2020-06-05 PDBE 
4JS "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      4JS 
_pdbx_chem_comp_synonyms.name         "N-(quinolin-3-yl)prop-2-enamide, bound form" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            4JS 
_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               C 
_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      ? 
# 
