data_J2T # _chem_comp.id J2T _chem_comp.name "N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-18 _chem_comp.pdbx_modified_date 2013-09-13 _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 252.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J2T _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 4BO7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 J2T NAA NAA N 0 1 Y N N -31.220 17.034 -37.024 -4.854 -0.675 0.246 NAA J2T 1 J2T CAB CAB C 0 1 Y N N -31.011 18.251 -36.536 -3.810 0.131 0.111 CAB J2T 2 J2T CAC CAC C 0 1 Y N N -31.748 19.349 -36.517 -3.664 1.520 -0.054 CAC J2T 3 J2T CAD CAD C 0 1 Y N N -31.205 20.470 -35.911 -2.414 2.046 -0.165 CAD J2T 4 J2T CAE CAE C 0 1 Y N N -27.593 22.519 -33.736 1.031 -0.288 -0.986 CAE J2T 5 J2T CAF CAF C 0 1 Y N N -26.313 22.443 -33.194 2.137 -1.110 -1.050 CAF J2T 6 J2T CAG CAG C 0 1 Y N N -25.671 21.287 -33.214 3.318 -0.743 -0.427 CAG J2T 7 J2T CAH CAH C 0 1 N N N -24.407 20.988 -32.745 4.650 -1.460 -0.351 CAH J2T 8 J2T CAI CAI C 0 1 N N N -23.974 19.735 -33.473 5.404 -0.790 0.816 CAI J2T 9 J2T NAJ NAJ N 0 1 Y N N -30.156 16.336 -36.766 -4.460 -1.893 0.370 NAJ J2T 10 J2T NAK NAK N 0 1 Y N N -29.299 17.081 -36.138 -3.172 -1.965 0.326 NAK J2T 11 J2T NAL NAL N 0 1 Y N N -29.796 18.270 -35.981 -2.694 -0.660 0.157 NAL J2T 12 J2T NAM NAM N 0 1 Y N N -29.252 19.240 -35.426 -1.425 -0.093 0.041 NAM J2T 13 J2T CAN CAN C 0 1 Y N N -29.929 20.388 -35.358 -1.287 1.205 -0.114 CAN J2T 14 J2T NAO NAO N 0 1 N N N -29.410 21.458 -34.777 -0.014 1.753 -0.229 NAO J2T 15 J2T CAP CAP C 0 1 Y N N -28.181 21.376 -34.272 1.103 0.916 -0.297 CAP J2T 16 J2T CAQ CAQ C 0 1 Y N N -27.467 20.193 -34.259 2.289 1.286 0.322 CAQ J2T 17 J2T CAR CAR C 0 1 Y N N -26.237 20.177 -33.731 3.392 0.453 0.264 CAR J2T 18 J2T CAS CAS C 0 1 N N N -25.329 19.113 -33.594 4.778 0.621 0.850 CAS J2T 19 J2T HAC HAC H 0 1 N N N -32.734 19.371 -36.957 -4.532 2.161 -0.093 HAC J2T 20 J2T HAD HAD H 0 1 N N N -31.763 21.394 -35.868 -2.287 3.111 -0.292 HAD J2T 21 J2T HAE HAE H 0 1 N N N -28.126 23.458 -33.741 0.112 -0.578 -1.473 HAE J2T 22 J2T HAF HAF H 0 1 N N N -25.850 23.318 -32.762 2.081 -2.045 -1.588 HAF J2T 23 J2T HAH HAH H 0 1 N N N -23.714 21.814 -32.962 4.498 -2.519 -0.145 HAH J2T 24 J2T HAHA HAHA H 0 0 N N N -24.435 20.809 -31.660 5.201 -1.332 -1.283 HAHA J2T 25 J2T HAI HAI H 0 1 N N N -23.522 19.953 -34.452 5.218 -1.318 1.752 HAI J2T 26 J2T HAIA HAIA H 0 0 N N N -23.281 19.121 -32.878 6.473 -0.738 0.609 HAIA J2T 27 J2T HNAO HNAO H 0 0 N N N -29.930 22.310 -34.719 0.098 2.716 -0.261 HNAO J2T 28 J2T HAQ HAQ H 0 1 N N N -27.896 19.291 -34.670 2.349 2.222 0.858 HAQ J2T 29 J2T HAS HAS H 0 1 N N N -25.371 18.459 -34.478 4.714 0.992 1.873 HAS J2T 30 J2T HASA HASA H 0 0 N N N -25.561 18.527 -32.693 5.369 1.301 0.236 HASA J2T 31 # 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 J2T NAA NAJ SING Y N 1 J2T NAA CAB DOUB Y N 2 J2T CAB CAC SING Y N 3 J2T CAB NAL SING Y N 4 J2T CAC CAD DOUB Y N 5 J2T CAC HAC SING N N 6 J2T CAD CAN SING Y N 7 J2T CAD HAD SING N N 8 J2T CAP CAE DOUB Y N 9 J2T CAE CAF SING Y N 10 J2T CAE HAE SING N N 11 J2T CAG CAF DOUB Y N 12 J2T CAF HAF SING N N 13 J2T CAR CAG SING Y N 14 J2T CAG CAH SING N N 15 J2T CAI CAH SING N N 16 J2T CAH HAH SING N N 17 J2T CAH HAHA SING N N 18 J2T CAS CAI SING N N 19 J2T CAI HAI SING N N 20 J2T CAI HAIA SING N N 21 J2T NAJ NAK DOUB Y N 22 J2T NAK NAL SING Y N 23 J2T NAL NAM SING Y N 24 J2T NAM CAN DOUB Y N 25 J2T CAN NAO SING N N 26 J2T NAO CAP SING N N 27 J2T NAO HNAO SING N N 28 J2T CAP CAQ SING Y N 29 J2T CAQ CAR DOUB Y N 30 J2T CAQ HAQ SING N N 31 J2T CAR CAS SING N N 32 J2T CAS HAS SING N N 33 J2T CAS HASA SING N N 34 # 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 J2T SMILES ACDLabs 12.01 "n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4" J2T InChI InChI 1.03 "InChI=1S/C13H12N6/c1-2-9-4-5-11(8-10(9)3-1)14-12-6-7-13-15-17-18-19(13)16-12/h4-8H,1-3H2,(H,14,16)" J2T InChIKey InChI 1.03 XUXHXRTXDKMOCI-UHFFFAOYSA-N J2T SMILES_CANONICAL CACTVS 3.370 "C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1" J2T SMILES CACTVS 3.370 "C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1" J2T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2" J2T SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2" # 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 J2T "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine" J2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2,3-dihydro-1H-inden-5-yl)-[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-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 J2T "Create component" 2013-05-18 EBI J2T "Modify formula" 2013-05-30 EBI J2T "Other modification" 2013-05-30 EBI J2T "Initial release" 2013-09-18 RCSB #