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 #