data_EQT
# 
_chem_comp.id                                    EQT 
_chem_comp.name                                  "4-chloranyl-1~{H}-indazol-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-10 
_chem_comp.pdbx_modified_date                    2018-05-25 
_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                        167.596 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQT 
_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        6G8X 
_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 
EQT C2  C1  C  0 1 Y N N -2.690 9.728  47.786 -0.694 -1.515 -0.002 C2   EQT 1  
EQT N4  N1  N  0 1 Y N N -1.867 8.037  46.747 -2.497 -0.226 0.002  N4   EQT 2  
EQT C5  C2  C  0 1 Y N N -1.572 7.807  48.053 -1.448 0.655  0.000  C5   EQT 3  
EQT C6  C3  C  0 1 Y N N -0.910 6.763  48.693 -1.357 2.045  -0.002 C6   EQT 4  
EQT C7  C4  C  0 1 Y N N -0.740 6.813  50.069 -0.121 2.649  -0.004 C7   EQT 5  
EQT C8  C5  C  0 1 Y N N -1.239 7.879  50.808 1.040  1.887  0.004  C8   EQT 6  
EQT C11 C6  C  0 1 Y N N -2.094 8.890  48.783 -0.269 -0.115 -0.000 C11  EQT 7  
EQT N1  N2  N  0 1 N N N -3.303 10.902 48.007 0.147  -2.632 -0.003 N1   EQT 8  
EQT N3  N3  N  0 1 Y N N -2.554 9.201  46.572 -2.000 -1.533 0.003  N3   EQT 9  
EQT C9  C7  C  0 1 Y N N -1.910 8.901  50.160 0.976  0.522  0.002  C9   EQT 10 
EQT CL1 CL1 CL 0 0 N N N -2.520 10.236 51.091 2.435  -0.418 0.001  CL10 EQT 11 
EQT H12 H1  H  0 1 N N N -1.610 7.423  46.001 -3.436 0.018  0.003  H12  EQT 12 
EQT H15 H2  H  0 1 N N N -0.534 5.925  48.126 -2.254 2.647  -0.002 H15  EQT 13 
EQT H16 H3  H  0 1 N N N -0.214 6.015  50.571 -0.053 3.727  -0.006 H16  EQT 14 
EQT H17 H4  H  0 1 N N N -1.104 7.909  51.879 2.002  2.378  0.001  H17  EQT 15 
EQT H14 H5  H  0 1 N N N -3.619 11.282 47.138 1.110  -2.514 -0.003 H14  EQT 16 
EQT H13 H6  H  0 1 N N N -4.086 10.760 48.613 -0.233 -3.525 -0.004 H13  EQT 17 
# 
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 
EQT N3  N4  SING Y N 1  
EQT N3  C2  DOUB Y N 2  
EQT N4  C5  SING Y N 3  
EQT C2  N1  SING N N 4  
EQT C2  C11 SING Y N 5  
EQT C5  C6  DOUB Y N 6  
EQT C5  C11 SING Y N 7  
EQT C6  C7  SING Y N 8  
EQT C11 C9  DOUB Y N 9  
EQT C7  C8  DOUB Y N 10 
EQT C9  C8  SING Y N 11 
EQT C9  CL1 SING N N 12 
EQT N4  H12 SING N N 13 
EQT C6  H15 SING N N 14 
EQT C7  H16 SING N N 15 
EQT C8  H17 SING N N 16 
EQT N1  H14 SING N N 17 
EQT N1  H13 SING N N 18 
# 
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 
EQT InChI            InChI                1.03  "InChI=1S/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)" 
EQT InChIKey         InChI                1.03  QPLXQNVPEHUPTR-UHFFFAOYSA-N                                         
EQT SMILES_CANONICAL CACTVS               3.385 "Nc1n[nH]c2cccc(Cl)c12"                                             
EQT SMILES           CACTVS               3.385 "Nc1n[nH]c2cccc(Cl)c12"                                             
EQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Cl)c(n[nH]2)N"                                         
EQT SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Cl)c(n[nH]2)N"                                         
# 
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 
EQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-1~{H}-indazol-3-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 
EQT "Create component" 2018-04-10 RCSB 
EQT "Initial release"  2018-05-30 RCSB 
# 
