data_6SN # _chem_comp.id 6SN _chem_comp.name "5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-15 _chem_comp.pdbx_modified_date 2017-08-04 _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 228.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SN _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 5KGE _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 6SN C1 C1 C 0 1 Y N N 41.776 -1.355 -1.486 -1.246 1.799 -0.000 C1 6SN 1 6SN C2 C2 C 0 1 Y N N 43.033 -1.064 -0.975 -2.158 0.759 -0.000 C2 6SN 2 6SN C3 C3 C 0 1 Y N N 43.283 -1.228 0.386 -1.718 -0.555 0.001 C3 6SN 3 6SN C7 C4 C 0 1 Y N N 40.141 -3.165 2.822 3.017 0.843 0.000 C7 6SN 4 6SN C8 C5 C 0 1 Y N N 38.853 -3.376 3.278 4.233 0.147 -0.001 C8 6SN 5 6SN CL1 CL1 CL 0 0 N N N 44.267 -0.492 -2.050 -3.860 1.101 -0.001 CL1 6SN 6 6SN CL CL2 CL 0 0 N N N 44.839 -0.878 1.064 -2.869 -1.855 0.001 CL 6SN 7 6SN C4 C6 C 0 1 Y N N 42.289 -1.686 1.224 -0.366 -0.833 0.001 C4 6SN 8 6SN C5 C7 C 0 1 Y N N 41.025 -1.982 0.719 0.558 0.213 0.001 C5 6SN 9 6SN C C8 C 0 1 Y N N 40.780 -1.820 -0.645 0.108 1.534 0.001 C 6SN 10 6SN C6 C9 C 0 1 Y N N 39.987 -2.471 1.636 2.009 -0.078 0.001 C6 6SN 11 6SN N1 N1 N 0 1 Y N N 38.661 -2.307 1.452 2.584 -1.313 -0.000 N1 6SN 12 6SN N N2 N 0 1 Y N N 37.933 -2.867 2.464 3.974 -1.140 -0.006 N 6SN 13 6SN N2 N3 N 0 1 N N N 38.566 -4.017 4.404 5.508 0.725 0.003 N2 6SN 14 6SN H1 H1 H 0 1 N N N 41.575 -1.219 -2.538 -1.594 2.822 -0.005 H1 6SN 15 6SN H2 H2 H 0 1 N N N 41.064 -3.474 3.289 2.899 1.917 0.005 H2 6SN 16 6SN H3 H3 H 0 1 N N N 42.491 -1.816 2.277 -0.023 -1.857 0.002 H3 6SN 17 6SN H4 H4 H 0 1 N N N 39.807 -2.059 -1.047 0.819 2.347 0.000 H4 6SN 18 6SN H5 H5 H 0 1 N N N 38.259 -1.833 0.669 2.114 -2.162 -0.000 H5 6SN 19 6SN H6 H6 H 0 1 N N N 37.574 -4.048 4.527 5.602 1.690 0.006 H6 6SN 20 6SN H7 H7 H 0 1 N N N 38.925 -4.949 4.358 6.296 0.160 0.002 H7 6SN 21 # 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 6SN CL1 C2 SING N N 1 6SN C1 C2 DOUB Y N 2 6SN C1 C SING Y N 3 6SN C2 C3 SING Y N 4 6SN C C5 DOUB Y N 5 6SN C3 CL SING N N 6 6SN C3 C4 DOUB Y N 7 6SN C5 C4 SING Y N 8 6SN C5 C6 SING N N 9 6SN N1 C6 SING Y N 10 6SN N1 N SING Y N 11 6SN C6 C7 DOUB Y N 12 6SN N C8 DOUB Y N 13 6SN C7 C8 SING Y N 14 6SN C8 N2 SING N N 15 6SN C1 H1 SING N N 16 6SN C7 H2 SING N N 17 6SN C4 H3 SING N N 18 6SN C H4 SING N N 19 6SN N1 H5 SING N N 20 6SN N2 H6 SING N N 21 6SN N2 H7 SING N N 22 # 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 6SN InChI InChI 1.03 "InChI=1S/C9H7Cl2N3/c10-6-2-1-5(3-7(6)11)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)" 6SN InChIKey InChI 1.03 YKEDJVVQHWJYBR-UHFFFAOYSA-N 6SN SMILES_CANONICAL CACTVS 3.385 "Nc1cc([nH]n1)c2ccc(Cl)c(Cl)c2" 6SN SMILES CACTVS 3.385 "Nc1cc([nH]n1)c2ccc(Cl)c(Cl)c2" 6SN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1c2cc(n[nH]2)N)Cl)Cl" 6SN SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1c2cc(n[nH]2)N)Cl)Cl" # 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 6SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-(3,4-dichlorophenyl)-1~{H}-pyrazol-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 6SN "Create component" 2016-06-15 RCSB 6SN "Initial release" 2017-08-09 RCSB #