data_LCJ
#

_chem_comp.id                                   LCJ
_chem_comp.name                                 "5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H14 F I N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-19
_chem_comp.pdbx_modified_date                   2019-10-04
_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                       456.210
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LCJ
_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       6NYB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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.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
LCJ  C10  C1   C  0  1  Y  N  N  84.494  126.192  126.721  -1.661  -1.524  -0.480  C10  LCJ   1  
LCJ  C11  C2   C  0  1  Y  N  N  83.516  125.602  124.517  -1.875  -3.712   0.458  C11  LCJ   2  
LCJ  C12  C3   C  0  1  Y  N  N  84.769  124.763  127.047  -2.876  -1.155   0.084  C12  LCJ   3  
LCJ  C13  C4   C  0  1  Y  N  N  83.803  124.091  124.846  -3.110  -3.371   1.056  C13  LCJ   4  
LCJ  C14  C5   C  0  1  Y  N  N  84.427  123.728  126.117  -3.622  -2.130   0.884  C14  LCJ   5  
LCJ  C15  C6   C  0  1  Y  N  N  83.498  127.757  124.851  -0.043  -3.412  -0.725  C15  LCJ   6  
LCJ  C16  C7   C  0  1  Y  N  N  82.956  126.211  123.425  -1.123  -4.867   0.456  C16  LCJ   7  
LCJ  C17  C8   C  0  1  Y  N  N  83.808  127.781  128.513   0.337  -0.245  -0.841  C17  LCJ   8  
LCJ  C18  C9   C  0  1  N  N  N  85.421  124.395  128.364  -3.407   0.198  -0.119  C18  LCJ   9  
LCJ  C19  C10  C  0  1  Y  N  N  83.862  127.575  130.013   1.107   0.566  -1.667  C19  LCJ  10  
LCJ  C20  C11  C  0  1  Y  N  N  82.669  128.587  127.913   0.849  -0.677   0.375  C20  LCJ  11  
LCJ  C21  C12  C  0  1  Y  N  N  82.774  128.176  130.898   2.379   0.940  -1.275  C21  LCJ  12  
LCJ  C22  C13  C  0  1  Y  N  N  81.581  129.183  128.782   2.121  -0.299   0.761  C22  LCJ  13  
LCJ  C23  C14  C  0  1  Y  N  N  81.637  128.972  130.281   2.885   0.508  -0.062  C23  LCJ  14  
LCJ  C24  C15  C  0  1  N  N  N  86.631  121.972  130.040  -6.180   2.193   1.138  C24  LCJ  15  
LCJ  C25  C16  C  0  1  N  N  N  85.967  120.596  130.012  -6.580   3.656   0.937  C25  LCJ  16  
LCJ  F02  F1   F  0  1  N  N  N  84.883  126.853  130.553   0.613   0.988  -2.852  F02  LCJ  17  
LCJ  I01  I1   I  0  1  N  N  N  80.118  129.813  131.462   4.813   1.076   0.529  I01  LCJ  18  
LCJ  N06  N1   N  0  1  Y  N  N  83.843  126.567  125.392  -1.173  -2.790  -0.291  N06  LCJ  19  
LCJ  N07  N2   N  0  1  N  N  N  84.841  127.225  127.664  -0.953  -0.622  -1.231  N07  LCJ  20  
LCJ  N08  N3   N  0  1  Y  N  N  82.936  127.529  123.635  -0.033  -4.641  -0.282  N08  LCJ  21  
LCJ  N09  N4   N  0  1  N  N  N  84.994  123.231  129.100  -4.526   0.586   0.524  N09  LCJ  22  
LCJ  O03  O1   O  0  1  N  N  N  85.657  122.942  130.297  -4.984   1.921   0.405  O03  LCJ  23  
LCJ  O04  O2   O  0  1  N  N  N  86.303  125.056  128.783  -2.837   0.969  -0.868  O04  LCJ  24  
LCJ  O05  O3   O  0  1  N  N  N  86.923  119.615  129.716  -6.919   3.873  -0.434  O05  LCJ  25  
LCJ  H1   H1   H  0  1  N  N  N  83.539  123.323  124.134  -3.649  -4.103   1.640  H1   LCJ  26  
LCJ  H2   H2   H  0  1  N  N  N  84.628  122.693  126.352  -4.568  -1.862   1.331  H2   LCJ  27  
LCJ  H3   H3   H  0  1  N  N  N  83.644  128.725  125.308   0.724  -2.962  -1.339  H3   LCJ  28  
LCJ  H4   H4   H  0  1  N  N  N  82.591  125.708  122.541  -1.378  -5.794   0.948  H4   LCJ  29  
LCJ  H5   H5   H  0  1  N  N  N  82.634  128.738  126.844   0.254  -1.307   1.019  H5   LCJ  30  
LCJ  H6   H6   H  0  1  N  N  N  82.813  128.035  131.968   2.978   1.570  -1.916  H6   LCJ  31  
LCJ  H7   H7   H  0  1  N  N  N  80.776  129.751  128.339   2.520  -0.635   1.707  H7   LCJ  32  
LCJ  H8   H8   H  0  1  N  N  N  87.394  121.997  130.831  -6.006   2.006   2.198  H8   LCJ  33  
LCJ  H9   H9   H  0  1  N  N  N  87.104  122.173  129.068  -6.980   1.545   0.781  H9   LCJ  34  
LCJ  H10  H10  H  0  1  N  N  N  85.182  120.585  129.242  -7.440   3.888   1.565  H10  LCJ  35  
LCJ  H11  H11  H  0  1  N  N  N  85.520  120.386  130.995  -5.745   4.302   1.211  H11  LCJ  36  
LCJ  H12  H12  H  0  1  N  N  N  85.783  127.554  127.731  -1.346  -0.244  -2.034  H12  LCJ  37  
LCJ  H13  H13  H  0  1  N  N  N  84.251  122.651  128.767  -5.018  -0.048   1.068  H13  LCJ  38  
LCJ  H14  H14  H  0  1  N  N  N  86.507  118.761  129.699  -7.183   4.782  -0.635  H14  LCJ  39  
#   #
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
LCJ  C16  N08  SING  Y  N   1  
LCJ  C16  C11  DOUB  Y  N   2  
LCJ  N08  C15  DOUB  Y  N   3  
LCJ  C11  C13  SING  Y  N   4  
LCJ  C11  N06  SING  Y  N   5  
LCJ  C13  C14  DOUB  Y  N   6  
LCJ  C15  N06  SING  Y  N   7  
LCJ  N06  C10  SING  Y  N   8  
LCJ  C14  C12  SING  Y  N   9  
LCJ  C10  C12  DOUB  Y  N  10  
LCJ  C10  N07  SING  N  N  11  
LCJ  C12  C18  SING  N  N  12  
LCJ  N07  C17  SING  N  N  13  
LCJ  C20  C17  DOUB  Y  N  14  
LCJ  C20  C22  SING  Y  N  15  
LCJ  C18  O04  DOUB  N  N  16  
LCJ  C18  N09  SING  N  N  17  
LCJ  C17  C19  SING  Y  N  18  
LCJ  C22  C23  DOUB  Y  N  19  
LCJ  N09  O03  SING  N  N  20  
LCJ  O05  C25  SING  N  N  21  
LCJ  C25  C24  SING  N  N  22  
LCJ  C19  F02  SING  N  N  23  
LCJ  C19  C21  DOUB  Y  N  24  
LCJ  C24  O03  SING  N  N  25  
LCJ  C23  C21  SING  Y  N  26  
LCJ  C23  I01  SING  N  N  27  
LCJ  C13  H1   SING  N  N  28  
LCJ  C14  H2   SING  N  N  29  
LCJ  C15  H3   SING  N  N  30  
LCJ  C16  H4   SING  N  N  31  
LCJ  C20  H5   SING  N  N  32  
LCJ  C21  H6   SING  N  N  33  
LCJ  C22  H7   SING  N  N  34  
LCJ  C24  H8   SING  N  N  35  
LCJ  C24  H9   SING  N  N  36  
LCJ  C25  H10  SING  N  N  37  
LCJ  C25  H11  SING  N  N  38  
LCJ  N07  H12  SING  N  N  39  
LCJ  N09  H13  SING  N  N  40  
LCJ  O05  H14  SING  N  N  41  
#   #
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
LCJ  SMILES            ACDLabs               12.01  "c1(c(C(=O)NOCCO)ccc2n1cnc2)Nc3c(F)cc(cc3)I"  
LCJ  InChI             InChI                 1.03   "InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)"  
LCJ  InChIKey          InChI                 1.03   RFWVETIZUQEJEF-UHFFFAOYSA-N  
LCJ  SMILES_CANONICAL  CACTVS                3.385  "OCCONC(=O)c1ccc2cncn2c1Nc3ccc(I)cc3F"  
LCJ  SMILES            CACTVS                3.385  "OCCONC(=O)c1ccc2cncn2c1Nc3ccc(I)cc3F"  
LCJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1I)F)Nc2c(ccc3n2cnc3)C(=O)NOCCO"  
LCJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1I)F)Nc2c(ccc3n2cnc3)C(=O)NOCCO"  
#   #
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
LCJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide"  
LCJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[(2-fluoranyl-4-iodanyl-phenyl)amino]-~{N}-(2-hydroxyethyloxy)imidazo[1,5-a]pyridine-6-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
LCJ  "Create component"  2019-02-19  RCSB  
LCJ  "Initial release"   2019-10-09  RCSB  
##
