data_J84 # _chem_comp.id J84 _chem_comp.name "1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Cl2 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-21 _chem_comp.pdbx_modified_date 2019-04-12 _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 296.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J84 _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 6M7I _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 J84 C14 C1 C 0 1 Y N N 20.284 16.650 9.611 -3.780 -0.185 -0.028 C14 J84 1 J84 C12 C2 C 0 1 Y N N 22.652 16.043 9.655 -2.007 1.454 -0.929 C12 J84 2 J84 C11 C3 C 0 1 Y N N 21.488 16.357 8.979 -2.397 0.251 -0.303 C11 J84 3 J84 C01 C4 C 0 1 Y N N 25.277 14.553 5.084 2.946 -1.604 -0.559 C01 J84 4 J84 C02 C5 C 0 1 Y N N 24.467 14.730 6.195 1.609 -1.280 -0.676 C02 J84 5 J84 C03 C6 C 0 1 Y N N 23.827 15.937 6.417 1.165 -0.019 -0.298 C03 J84 6 J84 C04 C7 C 0 1 Y N N 24.022 16.991 5.520 2.069 0.913 0.197 C04 J84 7 J84 C05 C8 C 0 1 Y N N 24.834 16.806 4.412 3.406 0.582 0.312 C05 J84 8 J84 C06 C9 C 0 1 Y N N 25.460 15.593 4.192 3.844 -0.676 -0.060 C06 J84 9 J84 C10 C10 C 0 1 Y N N 21.797 16.365 7.617 -1.237 -0.445 0.008 C10 J84 10 J84 N09 N1 N 0 1 Y N N 23.085 16.056 7.513 -0.192 0.313 -0.417 N09 J84 11 J84 N13 N2 N 0 1 Y N N 23.602 15.856 8.761 -0.703 1.479 -0.997 N13 J84 12 J84 N15 N3 N 0 1 Y N N 20.099 16.682 10.921 -4.921 0.495 -0.332 N15 J84 13 J84 N16 N4 N 0 1 Y N N 18.806 17.043 11.186 -5.969 -0.324 0.124 N16 J84 14 J84 N17 N5 N 0 1 Y N N 18.232 17.226 9.970 -5.428 -1.374 0.638 N17 J84 15 J84 N18 N6 N 0 1 Y N N 19.167 16.984 9.016 -4.148 -1.310 0.552 N18 J84 16 J84 N19 N7 N 0 1 N N N 20.894 16.650 6.516 -1.159 -1.679 0.633 N19 J84 17 J84 CL07 CL1 CL 0 0 N N N 26.502 15.379 2.755 5.524 -1.088 0.086 CL07 J84 18 J84 CL08 CL2 CL 0 0 N N N 23.264 18.599 5.718 1.519 2.490 0.670 CL08 J84 19 J84 H1 H1 H 0 1 N N N 22.763 15.965 10.726 -2.673 2.221 -1.295 H1 J84 20 J84 H2 H2 H 0 1 N N N 25.764 13.604 4.916 3.291 -2.584 -0.852 H2 J84 21 J84 H3 H3 H 0 1 N N N 24.334 13.918 6.894 0.908 -2.005 -1.062 H3 J84 22 J84 H4 H4 H 0 1 N N N 24.979 17.617 3.714 4.110 1.306 0.697 H4 J84 23 J84 H5 H5 H 0 1 N N N 20.795 16.475 11.609 -4.994 1.359 -0.768 H5 J84 24 J84 H6 H6 H 0 1 N N N 19.983 16.852 6.875 -1.969 -2.180 0.819 H6 J84 25 J84 H7 H7 H 0 1 N N N 21.232 17.439 6.003 -0.296 -2.041 0.886 H7 J84 26 # # 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 J84 CL07 C06 SING N N 1 J84 C06 C05 DOUB Y N 2 J84 C06 C01 SING Y N 3 J84 C05 C04 SING Y N 4 J84 C01 C02 DOUB Y N 5 J84 C04 CL08 SING N N 6 J84 C04 C03 DOUB Y N 7 J84 C02 C03 SING Y N 8 J84 C03 N09 SING N N 9 J84 N19 C10 SING N N 10 J84 N09 C10 SING Y N 11 J84 N09 N13 SING Y N 12 J84 C10 C11 DOUB Y N 13 J84 N13 C12 DOUB Y N 14 J84 C11 C14 SING N N 15 J84 C11 C12 SING Y N 16 J84 N18 C14 DOUB Y N 17 J84 N18 N17 SING Y N 18 J84 C14 N15 SING Y N 19 J84 N17 N16 DOUB Y N 20 J84 N15 N16 SING Y N 21 J84 C12 H1 SING N N 22 J84 C01 H2 SING N N 23 J84 C02 H3 SING N N 24 J84 C05 H4 SING N N 25 J84 N15 H5 SING N N 26 J84 N19 H6 SING N N 27 J84 N19 H7 SING N N 28 # # 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 J84 SMILES ACDLabs 12.01 "c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N" J84 InChI InChI 1.03 "InChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)" J84 InChIKey InChI 1.03 PZJPDMQBQCJCAX-UHFFFAOYSA-N J84 SMILES_CANONICAL CACTVS 3.385 "Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl" J84 SMILES CACTVS 3.385 "Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl" J84 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N" J84 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)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 J84 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine" J84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2,4-dichlorophenyl)-4-(1~{H}-1,2,3,4-tetrazol-5-yl)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 J84 "Create component" 2018-08-21 RCSB J84 "Initial release" 2019-04-17 RCSB ##