data_NRX
# 
_chem_comp.id                                    NRX 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 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                     2023-08-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        285.728 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NRX 
_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        7GEO 
_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.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 
NRX N1  N1  N  0 1 Y N N N N N 6.520  0.322  17.934 2.050  0.926  -0.983 N1  NRX 1  
NRX C4  C1  C  0 1 Y N N N N N 10.208 -1.015 22.328 -2.523 -1.056 0.129  C4  NRX 2  
NRX C5  C2  C  0 1 N N N N N N 8.947  -1.467 21.634 -1.198 -1.463 0.719  C5  NRX 3  
NRX C6  C3  C  0 1 N N N N N N 8.305  -0.387 20.787 -0.101 -0.625 0.115  C6  NRX 4  
NRX C7  C4  C  0 1 Y N N N N N 6.478  0.057  19.297 2.200  -0.034 -0.066 C7  NRX 5  
NRX C8  C5  C  0 1 Y N N N N N 5.514  1.158  17.746 3.216  1.446  -1.280 C8  NRX 6  
NRX C10 C6  C  0 1 Y N N N N N 3.215  2.291  20.411 6.275  0.227  0.341  C10 NRX 7  
NRX C13 C7  C  0 1 Y N N N N N 5.475  0.735  19.926 3.552  -0.117 0.227  C13 NRX 8  
NRX O   O1  O  0 1 N N N N N N 8.734  0.764  20.745 -0.368 0.220  -0.713 O   NRX 9  
NRX C3  C8  C  0 1 Y N N N N N 10.165 -0.217 23.463 -2.992 -1.679 -1.013 C3  NRX 10 
NRX C2  C9  C  0 1 Y N N N N N 11.333 0.271  24.031 -4.208 -1.306 -1.555 C2  NRX 11 
NRX C1  C10 C  0 1 Y N N N N N 12.563 -0.047 23.475 -4.955 -0.309 -0.956 C1  NRX 12 
NRX C14 C11 C  0 1 Y N N N N N 11.444 -1.363 21.799 -3.273 -0.064 0.732  C14 NRX 13 
NRX C   C12 C  0 1 Y N N N N N 12.596 -0.891 22.383 -4.487 0.314  0.186  C   NRX 14 
NRX CL  CL1 CL 0 0 N N N N N N 14.126 -1.475 21.796 -5.429 1.561  0.943  CL  NRX 15 
NRX N   N2  N  0 1 N N N N N N 7.263  -0.813 20.018 1.178  -0.815 0.496  N   NRX 16 
NRX N2  N3  N  0 1 Y N N N N N 4.843  1.443  18.907 4.178  0.836  -0.559 N2  NRX 17 
NRX C12 C13 C  0 1 Y N N N N N 4.953  0.831  21.241 4.313  -0.922 1.095  C12 NRX 18 
NRX C11 C14 C  0 1 Y N N N N N 3.841  1.589  21.468 5.660  -0.749 1.150  C11 NRX 19 
NRX C9  C15 C  0 1 Y N N N N N 3.710  2.223  19.157 5.540  0.993  -0.487 C9  NRX 20 
NRX H1  H1  H  0 1 N N N N N N 8.224  -1.786 22.399 -1.219 -1.311 1.798  H1  NRX 21 
NRX H2  H2  H  0 1 N N N N N N 9.193  -2.319 20.984 -1.012 -2.515 0.504  H2  NRX 22 
NRX H3  H3  H  0 1 N N N N N N 5.250  1.571  16.784 3.380  2.241  -1.992 H3  NRX 23 
NRX H4  H4  H  0 1 N N N N N N 2.335  2.885  20.609 7.345  0.362  0.386  H4  NRX 24 
NRX H5  H5  H  0 1 N N N N N N 9.212  0.027  23.909 -2.408 -2.458 -1.482 H5  NRX 25 
NRX H6  H6  H  0 1 N N N N N N 11.284 0.900  24.908 -4.573 -1.793 -2.447 H6  NRX 26 
NRX H7  H7  H  0 1 N N N N N N 13.476 0.357  23.888 -5.904 -0.017 -1.381 H7  NRX 27 
NRX H8  H8  H  0 1 N N N N N N 11.500 -2.003 20.931 -2.907 0.423  1.624  H8  NRX 28 
NRX H9  H9  H  0 1 N N N N N N 7.062  -1.792 19.977 1.393  -1.490 1.158  H9  NRX 29 
NRX H10 H10 H  0 1 N N N N N N 5.431  0.309  22.056 3.832  -1.667 1.712  H10 NRX 30 
NRX H11 H11 H  0 1 N N N N N N 3.434  1.654  22.466 6.258  -1.360 1.811  H11 NRX 31 
NRX H12 H12 H  0 1 N N N N N N 3.235  2.766  18.354 6.027  1.737  -1.100 H12 NRX 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 
NRX C8  N1  DOUB Y N 1  
NRX C8  N2  SING Y N 2  
NRX N1  C7  SING Y N 3  
NRX N2  C9  SING Y N 4  
NRX N2  C13 SING Y N 5  
NRX C9  C10 DOUB Y N 6  
NRX C7  C13 DOUB Y N 7  
NRX C7  N   SING N N 8  
NRX C13 C12 SING Y N 9  
NRX N   C6  SING N N 10 
NRX C10 C11 SING Y N 11 
NRX O   C6  DOUB N N 12 
NRX C6  C5  SING N N 13 
NRX C12 C11 DOUB Y N 14 
NRX C5  C4  SING N N 15 
NRX CL  C   SING N N 16 
NRX C14 C4  DOUB Y N 17 
NRX C14 C   SING Y N 18 
NRX C4  C3  SING Y N 19 
NRX C   C1  DOUB Y N 20 
NRX C3  C2  DOUB Y N 21 
NRX C1  C2  SING Y N 22 
NRX C5  H1  SING N N 23 
NRX C5  H2  SING N N 24 
NRX C8  H3  SING N N 25 
NRX C10 H4  SING N N 26 
NRX C3  H5  SING N N 27 
NRX C2  H6  SING N N 28 
NRX C1  H7  SING N N 29 
NRX C14 H8  SING N N 30 
NRX N   H9  SING N N 31 
NRX C12 H10 SING N N 32 
NRX C11 H11 SING N N 33 
NRX C9  H12 SING N N 34 
# 
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 
NRX SMILES           ACDLabs              12.01 "Clc1cccc(c1)CC(=O)Nc1ncn2ccccc12"                                                                         
NRX InChI            InChI                1.06  "InChI=1S/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-14(20)18-15-13-6-1-2-7-19(13)10-17-15/h1-8,10H,9H2,(H,18,20)" 
NRX InChIKey         InChI                1.06  SDPLNJUUYIUIPZ-UHFFFAOYSA-N                                                                                
NRX SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(CC(=O)Nc2ncn3ccccc23)c1"                                                                         
NRX SMILES           CACTVS               3.385 "Clc1cccc(CC(=O)Nc2ncn3ccccc23)c1"                                                                         
NRX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl"                                                                       
NRX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl"                                                                       
# 
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 
NRX "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide" 
NRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-imidazo[1,5-a]pyridin-1-yl-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 
NRX "Create component" 2023-08-16 RCSB 
NRX "Initial release"  2023-11-08 RCSB 
# 
