data_JNC
# 
_chem_comp.id                                    JNC 
_chem_comp.name                                  "5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-08 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        308.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNC 
_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        8Q4W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JNC C10  C1  C  0 1 N N N N N N -23.124 30.579 -23.045 -1.245 1.523  -1.682 C10  JNC 1  
JNC C13  C2  C  0 1 Y N N N N N -25.972 32.214 -25.226 -3.578 -0.590 0.404  C13  JNC 2  
JNC C15  C3  C  0 1 Y N N N N N -25.437 33.457 -25.673 -4.311 0.380  1.065  C15  JNC 3  
JNC C17  C4  C  0 1 Y N N N N N -23.358 32.863 -24.416 -3.064 2.088  -0.058 C17  JNC 4  
JNC C20  C5  C  0 1 Y N N N N N -22.787 27.091 -24.587 2.046  1.318  0.068  C20  JNC 5  
JNC C01  C6  C  0 1 N N N N N N -22.819 23.348 -25.824 5.327  0.144  1.626  C01  JNC 6  
JNC C03  C7  C  0 1 Y N N N N N -23.299 25.711 -24.840 3.158  0.477  0.510  C03  JNC 7  
JNC C05  C8  C  0 1 Y N N N N N -25.177 26.305 -23.515 2.080  -1.354 -0.429 C05  JNC 8  
JNC C08  C9  C  0 1 Y N N N N N -23.585 27.983 -23.779 0.950  0.647  -0.657 C08  JNC 9  
JNC C09  C10 C  0 1 Y N N N N N -22.849 29.229 -23.708 0.062  1.659  -0.944 C09  JNC 10 
JNC C11  C11 C  0 1 Y N N N N N -23.933 31.621 -23.974 -2.328 1.120  -0.714 C11  JNC 11 
JNC C12  C12 C  0 1 Y N N N N N -25.261 31.299 -24.403 -2.584 -0.219 -0.484 C12  JNC 12 
JNC C16  C13 C  0 1 Y N N N N N -24.105 33.767 -25.250 -4.054 1.718  0.834  C16  JNC 13 
JNC N02  N1  N  0 1 N N N N N N -22.581 24.799 -25.618 4.228  1.011  1.195  N02  JNC 14 
JNC N04  N2  N  0 1 Y N N N N N -24.504 25.359 -24.272 3.099  -0.816 0.228  N04  JNC 15 
JNC N07  N3  N  0 1 Y N N N N N -24.802 27.568 -23.234 1.044  -0.682 -0.863 N07  JNC 16 
JNC N18  N4  N  0 1 Y N N N N N -21.729 29.002 -24.450 0.584  2.793  -0.442 N18  JNC 17 
JNC N19  N5  N  0 1 Y N N N N N -21.648 27.766 -24.984 1.714  2.586  0.138  N19  JNC 18 
JNC CL06 CL1 CL 0 0 N N N N N N -26.787 25.815 -22.769 2.125  -3.062 -0.735 CL06 JNC 19 
JNC CL14 CL2 CL 0 0 N N N N N N -27.690 31.761 -25.744 -3.900 -2.271 0.695  CL14 JNC 20 
JNC H101 H1  H  0 0 N N N N N N -23.713 30.402 -22.133 -1.505 2.478  -2.140 H101 JNC 21 
JNC H102 H2  H  0 0 N N N N N N -22.159 31.034 -22.776 -1.148 0.763  -2.456 H102 JNC 22 
JNC H151 H3  H  0 0 N N N N N N -26.006 34.129 -26.298 -5.084 0.091  1.762  H151 JNC 23 
JNC H171 H4  H  0 0 N N N N N N -22.352 33.121 -24.118 -2.863 3.133  -0.239 H171 JNC 24 
JNC H012 H5  H  0 0 N N N N N N -22.054 22.943 -26.503 6.076  0.740  2.148  H012 JNC 25 
JNC H013 H6  H  0 0 N N N N N N -22.764 22.827 -24.857 4.943  -0.625 2.295  H013 JNC 26 
JNC H011 H7  H  0 0 N N N N N N -23.816 23.199 -26.265 5.781  -0.327 0.754  H011 JNC 27 
JNC H121 H8  H  0 0 N N N N N N -25.719 30.368 -24.103 -2.008 -0.976 -0.996 H121 JNC 28 
JNC H161 H9  H  0 0 N N N N N N -23.652 34.696 -25.563 -4.626 2.475  1.350  H161 JNC 29 
JNC H021 H10 H  0 0 N N N N N N -21.649 24.848 -25.260 4.253  1.960  1.392  H021 JNC 30 
JNC H181 H11 H  0 0 N N N N N N -21.023 29.697 -24.588 0.158  3.662  -0.506 H181 JNC 31 
# 
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 
JNC C01 N02  SING N N 1  
JNC N02 C03  SING N N 2  
JNC C03 C20  SING Y N 3  
JNC C03 N04  DOUB Y N 4  
JNC N04 C05  SING Y N 5  
JNC C05 CL06 SING N N 6  
JNC C05 N07  DOUB Y N 7  
JNC N07 C08  SING Y N 8  
JNC C08 C20  SING Y N 9  
JNC C08 C09  DOUB Y N 10 
JNC C09 C10  SING N N 11 
JNC C09 N18  SING Y N 12 
JNC C10 C11  SING N N 13 
JNC C11 C17  DOUB Y N 14 
JNC C11 C12  SING Y N 15 
JNC C12 C13  DOUB Y N 16 
JNC C13 CL14 SING N N 17 
JNC C13 C15  SING Y N 18 
JNC C15 C16  DOUB Y N 19 
JNC C16 C17  SING Y N 20 
JNC N18 N19  SING Y N 21 
JNC N19 C20  DOUB Y N 22 
JNC C10 H101 SING N N 23 
JNC C10 H102 SING N N 24 
JNC C15 H151 SING N N 25 
JNC C17 H171 SING N N 26 
JNC C01 H012 SING N N 27 
JNC C01 H013 SING N N 28 
JNC C01 H011 SING N N 29 
JNC C12 H121 SING N N 30 
JNC C16 H161 SING N N 31 
JNC N02 H021 SING N N 32 
JNC N18 H181 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 
JNC InChI            InChI                1.06  "InChI=1S/C13H11Cl2N5/c1-16-12-11-10(17-13(15)18-12)9(19-20-11)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,19,20)(H,16,17,18)" 
JNC InChIKey         InChI                1.06  ULSNLRVQBCXMSH-UHFFFAOYSA-N                                                                                            
JNC SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12"                                                                                
JNC SMILES           CACTVS               3.385 "CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12"                                                                                
JNC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl"                                                                              
JNC SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           JNC 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JNC "Create component" 2023-08-08 PDBE 
JNC "Initial release"  2023-12-06 RCSB 
# 
