data_A1EGB
# 
_chem_comp.id                                    A1EGB 
_chem_comp.name                                  "5-chloranyl-2~{H}-indazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        152.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGB 
_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        9KNF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EGB CLAJ CL1 CL 0 0 N N N N N N -16.272 -2.398 -28.722 -3.052 0.367  -0.001 CLAJ A1EGB 1  
A1EGB CAE  C1  C  0 1 Y N N N N N -16.068 -3.829 -28.141 -1.362 -0.029 -0.001 CAE  A1EGB 2  
A1EGB CAD  C2  C  0 1 Y N N N N N -16.915 -4.432 -27.200 -0.447 0.975  0.000  CAD  A1EGB 3  
A1EGB CAB  C3  C  0 1 Y N N N N N -16.657 -5.698 -26.809 0.929  0.663  0.000  CAB  A1EGB 4  
A1EGB CAA  C4  C  0 1 Y N N N N N -17.211 -6.509 -25.911 2.096  1.403  0.001  CAA  A1EGB 5  
A1EGB NAH  N1  N  0 1 Y N N N N N -16.533 -7.670 -25.875 3.127  0.547  0.000  NAH  A1EGB 6  
A1EGB NAI  N2  N  0 1 Y N N N N N -15.529 -7.581 -26.727 2.655  -0.770 -0.001 NAI  A1EGB 7  
A1EGB CAC  C5  C  0 1 Y N N N N N -15.593 -6.374 -27.301 1.334  -0.752 -0.001 CAC  A1EGB 8  
A1EGB CAG  C6  C  0 1 Y N N N N N -14.765 -5.805 -28.203 0.328  -1.742 -0.002 CAG  A1EGB 9  
A1EGB CAF  C7  C  0 1 Y N N N N N -15.005 -4.508 -28.665 -0.977 -1.372 0.004  CAF  A1EGB 10 
A1EGB H1   H1  H  0 1 N N N N N N -17.759 -3.893 -26.795 -0.771 2.005  0.000  H1   A1EGB 11 
A1EGB H2   H2  H  0 1 N N N N N N -18.072 -6.271 -25.304 2.165  2.481  0.001  H2   A1EGB 12 
A1EGB H3   H3  H  0 1 N N N N N N -16.751 -8.461 -25.304 4.063  0.803  -0.000 H3   A1EGB 13 
A1EGB H4   H4  H  0 1 N N N N N N -13.912 -6.356 -28.570 0.596  -2.788 -0.002 H4   A1EGB 14 
A1EGB H5   H5  H  0 1 N N N N N N -14.370 -4.057 -29.413 -1.739 -2.137 0.003  H5   A1EGB 15 
# 
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 
A1EGB CLAJ CAE SING N N 1  
A1EGB CAF  CAG DOUB Y N 2  
A1EGB CAF  CAE SING Y N 3  
A1EGB CAG  CAC SING Y N 4  
A1EGB CAE  CAD DOUB Y N 5  
A1EGB CAC  CAB SING Y N 6  
A1EGB CAC  NAI DOUB Y N 7  
A1EGB CAD  CAB SING Y N 8  
A1EGB CAB  CAA DOUB Y N 9  
A1EGB NAI  NAH SING Y N 10 
A1EGB CAA  NAH SING Y N 11 
A1EGB CAD  H1  SING N N 12 
A1EGB CAA  H2  SING N N 13 
A1EGB NAH  H3  SING N N 14 
A1EGB CAG  H4  SING N N 15 
A1EGB CAF  H5  SING N N 16 
# 
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 
A1EGB InChI            InChI                1.06  "InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)" 
A1EGB InChIKey         InChI                1.06  FVNCILPDWNBPLK-UHFFFAOYSA-N                                  
A1EGB SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2n[nH]cc2c1"                                         
A1EGB SMILES           CACTVS               3.385 "Clc1ccc2n[nH]cc2c1"                                         
A1EGB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c[nH]n2"                                       
A1EGB SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c[nH]n2"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EGB 
_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-2~{H}-indazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGB "Create component" 2024-11-22 PDBC 
A1EGB "Initial release"  2025-04-16 RCSB 
# 
