data_R1U
# 
_chem_comp.id                                    R1U 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_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                        300.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R1U 
_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        7GKY 
_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 
R1U N1  N1  N  0 1 Y N N N N N -17.658 8.451 25.802 5.111  1.575  0.252  N1  R1U 1  
R1U N3  N2  N  0 1 N N N N N N -20.126 4.936 26.860 1.157  0.094  -1.054 N3  R1U 2  
R1U C4  C1  C  0 1 Y N N N N N -18.002 3.904 26.268 2.016  -1.781 0.206  C4  R1U 3  
R1U C5  C2  C  0 1 Y N N N N N -18.791 5.045 26.398 2.168  -0.499 -0.288 C5  R1U 4  
R1U C6  C3  C  0 1 N N N N N N -20.521 4.886 28.154 -0.137 -0.169 -0.783 C6  R1U 5  
R1U C7  C4  C  0 1 N N N N N N -22.007 4.659 28.349 -1.226 0.546  -1.541 C7  R1U 6  
R1U C8  C5  C  0 1 Y N N N N N -22.371 4.227 29.753 -2.571 0.075  -1.051 C8  R1U 7  
R1U C10 C6  C  0 1 Y N N N N N -22.877 4.775 32.051 -4.418 -1.441 -1.202 C10 R1U 8  
R1U C13 C7  C  0 1 Y N N N N N -22.366 2.878 30.095 -3.191 0.728  -0.002 C13 R1U 9  
R1U CL  CL1 CL 0 0 N N N N N N -22.487 0.820 31.830 -5.206 1.114  1.764  CL  R1U 10 
R1U C12 C8  C  0 1 Y N N N N N -22.586 2.505 31.407 -4.426 0.295  0.447  C12 R1U 11 
R1U C11 C9  C  0 1 Y N N N N N -22.836 3.435 32.397 -5.040 -0.789 -0.153 C11 R1U 12 
R1U C9  C10 C  0 1 Y N N N N N -22.647 5.166 30.740 -3.187 -1.005 -1.655 C9  R1U 13 
R1U O   O1  O  0 1 N N N N N N -19.752 5.006 29.110 -0.425 -0.981 0.071  O   R1U 14 
R1U N2  N3  N  0 1 Y N N N N N -16.707 3.932 25.926 2.961  -2.356 0.933  N2  R1U 15 
R1U C3  C11 C  0 1 Y N N N N N -16.146 5.124 25.693 4.092  -1.751 1.225  C3  R1U 16 
R1U C14 C12 C  0 1 Y N N N N N -18.183 6.280 26.131 3.351  0.194  -0.008 C14 R1U 17 
R1U N   N4  N  0 1 Y N N N N N -18.645 7.569 26.136 3.840  1.431  -0.316 N   R1U 18 
R1U C   C13 C  0 1 N N N N N N -19.971 8.082 26.447 3.145  2.446  -1.112 C   R1U 19 
R1U C2  C14 C  0 1 Y N N N N N -16.818 6.349 25.772 4.335  -0.453 0.768  C2  R1U 20 
R1U C1  C15 C  0 1 Y N N N N N -16.575 7.734 25.589 5.438  0.491  0.896  C1  R1U 21 
R1U H1  H1  H  0 1 N N N N N N -20.844 4.892 26.165 1.388  0.694  -1.781 H1  R1U 22 
R1U H2  H2  H  0 1 N N N N N N -18.460 2.944 26.453 1.106  -2.325 -0.003 H2  R1U 23 
R1U H3  H3  H  0 1 N N N N N N -22.535 5.598 28.125 -1.136 1.620  -1.379 H3  R1U 24 
R1U H4  H4  H  0 1 N N N N N N -22.335 3.877 27.648 -1.130 0.330  -2.605 H4  R1U 25 
R1U H5  H5  H  0 1 N N N N N N -23.089 5.519 32.805 -4.897 -2.287 -1.672 H5  R1U 26 
R1U H6  H6  H  0 1 N N N N N N -22.191 2.127 29.339 -2.711 1.574  0.467  H6  R1U 27 
R1U H7  H7  H  0 1 N N N N N N -22.996 3.124 33.419 -6.002 -1.129 0.200  H7  R1U 28 
R1U H8  H8  H  0 1 N N N N N N -22.683 6.214 30.483 -2.704 -1.512 -2.477 H8  R1U 29 
R1U H9  H9  H  0 1 N N N N N N -15.100 5.142 25.425 4.835  -2.259 1.821  H9  R1U 30 
R1U H10 H10 H  0 1 N N N N N N -19.971 9.178 26.358 3.324  2.262  -2.171 H10 R1U 31 
R1U H11 H11 H  0 1 N N N N N N -20.703 7.657 25.744 2.075  2.395  -0.910 H11 R1U 32 
R1U H12 H12 H  0 1 N N N N N N -20.242 7.798 27.474 3.518  3.435  -0.846 H12 R1U 33 
R1U H13 H13 H  0 1 N N N N N N -15.618 8.150 25.309 6.362  0.322  1.430  H13 R1U 34 
# 
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 
R1U C1  C2  SING Y N 1  
R1U C1  N1  DOUB Y N 2  
R1U C3  C2  DOUB Y N 3  
R1U C3  N2  SING Y N 4  
R1U C2  C14 SING Y N 5  
R1U N1  N   SING Y N 6  
R1U N2  C4  DOUB Y N 7  
R1U C14 N   SING Y N 8  
R1U C14 C5  DOUB Y N 9  
R1U N   C   SING N N 10 
R1U C4  C5  SING Y N 11 
R1U C5  N3  SING N N 12 
R1U N3  C6  SING N N 13 
R1U C6  C7  SING N N 14 
R1U C6  O   DOUB N N 15 
R1U C7  C8  SING N N 16 
R1U C8  C13 DOUB Y N 17 
R1U C8  C9  SING Y N 18 
R1U C13 C12 SING Y N 19 
R1U C9  C10 DOUB Y N 20 
R1U C12 CL  SING N N 21 
R1U C12 C11 DOUB Y N 22 
R1U C10 C11 SING Y N 23 
R1U N3  H1  SING N N 24 
R1U C4  H2  SING N N 25 
R1U C7  H3  SING N N 26 
R1U C7  H4  SING N N 27 
R1U C10 H5  SING N N 28 
R1U C13 H6  SING N N 29 
R1U C11 H7  SING N N 30 
R1U C9  H8  SING N N 31 
R1U C3  H9  SING N N 32 
R1U C   H10 SING N N 33 
R1U C   H11 SING N N 34 
R1U C   H12 SING N N 35 
R1U C1  H13 SING N N 36 
# 
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 
R1U SMILES           ACDLabs              12.01 "Clc1cccc(c1)CC(=O)Nc1cncc2cnn(C)c12"                                                                              
R1U InChI            InChI                1.06  "InChI=1S/C15H13ClN4O/c1-20-15-11(8-18-20)7-17-9-13(15)19-14(21)6-10-3-2-4-12(16)5-10/h2-5,7-9H,6H2,1H3,(H,19,21)" 
R1U InChIKey         InChI                1.06  YMBXBLIFBSFTRM-UHFFFAOYSA-N                                                                                        
R1U SMILES_CANONICAL CACTVS               3.385 "Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c12"                                                                              
R1U SMILES           CACTVS               3.385 "Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c12"                                                                              
R1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1"                                                                              
R1U SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1"                                                                              
# 
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 
R1U "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide" 
R1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-(1-methylpyrazolo[4,3-c]pyridin-7-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 
R1U "Create component" 2023-08-21 RCSB 
R1U "Initial release"  2023-11-08 RCSB 
# 
