data_5SN # _chem_comp.id 5SN _chem_comp.name "1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-24 _chem_comp.pdbx_modified_date 2016-10-28 _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 197.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SN _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 5EWV _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 5SN CAA C1 C 0 1 N N N 5.473 -9.142 5.263 2.295 2.693 -0.001 CAA 5SN 1 5SN CAJ C2 C 0 1 Y N N 6.298 -10.147 4.770 1.144 1.720 -0.001 CAJ 5SN 2 5SN CAM C3 C 0 1 Y N N 7.374 -10.598 5.524 1.390 0.276 -0.000 CAM 5SN 3 5SN CAE C4 C 0 1 Y N N 7.621 -10.041 6.781 2.693 -0.232 -0.001 CAE 5SN 4 5SN CAC C5 C 0 1 Y N N 8.696 -10.487 7.542 2.895 -1.584 -0.000 CAC 5SN 5 5SN CAD C6 C 0 1 Y N N 9.519 -11.489 7.040 1.817 -2.457 -0.000 CAD 5SN 6 5SN CAF C7 C 0 1 Y N N 9.265 -12.039 5.788 0.524 -1.978 0.000 CAF 5SN 7 5SN CAN C8 C 0 1 Y N N 8.191 -11.601 5.012 0.296 -0.607 0.001 CAN 5SN 8 5SN NAO N1 N 0 1 Y N N 7.897 -12.092 3.793 -0.990 -0.100 0.000 NAO 5SN 9 5SN CAK C9 C 0 1 Y N N 8.452 -13.035 3.023 -2.219 -0.683 -0.000 CAK 5SN 10 5SN CAB C10 C 0 1 N N N 9.686 -13.920 3.277 -2.504 -2.162 0.001 CAB 5SN 11 5SN NAH N2 N 0 1 Y N N 7.758 -13.142 1.896 -3.107 0.277 -0.002 NAH 5SN 12 5SN NAI N3 N 0 1 Y N N 6.852 -12.357 1.918 -2.524 1.423 -0.002 NAI 5SN 13 5SN CAL C11 C 0 1 Y N N 6.865 -11.666 3.061 -1.212 1.253 -0.001 CAL 5SN 14 5SN CAG C12 C 0 1 Y N N 6.059 -10.707 3.520 -0.133 2.168 0.005 CAG 5SN 15 5SN H1 H1 H 0 1 N N N 4.646 -9.592 5.832 2.572 2.927 -1.029 H1 5SN 16 5SN H2 H2 H 0 1 N N N 6.055 -8.481 5.922 1.998 3.607 0.512 H2 5SN 17 5SN H3 H3 H 0 1 N N N 5.066 -8.558 4.425 3.147 2.247 0.512 H3 5SN 18 5SN H4 H4 H 0 1 N N N 6.976 -9.263 7.162 3.538 0.441 -0.002 H4 5SN 19 5SN H5 H5 H 0 1 N N N 8.890 -10.059 8.514 3.901 -1.975 -0.001 H5 5SN 20 5SN H6 H6 H 0 1 N N N 10.357 -11.841 7.623 1.992 -3.523 -0.001 H6 5SN 21 5SN H7 H7 H 0 1 N N N 9.910 -12.818 5.410 -0.309 -2.666 0.001 H7 5SN 22 5SN H8 H8 H 0 1 N N N 9.845 -14.584 2.415 -2.454 -2.541 1.022 H8 5SN 23 5SN H9 H9 H 0 1 N N N 10.572 -13.283 3.417 -3.501 -2.340 -0.403 H9 5SN 24 5SN H10 H10 H 0 1 N N N 9.523 -14.525 4.181 -1.765 -2.675 -0.614 H10 5SN 25 5SN H11 H11 H 0 1 N N N 5.225 -10.367 2.924 -0.329 3.230 0.010 H11 5SN 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 5SN NAH NAI SING Y N 1 5SN NAH CAK DOUB Y N 2 5SN NAI CAL DOUB Y N 3 5SN CAK CAB SING N N 4 5SN CAK NAO SING Y N 5 5SN CAL CAG SING Y N 6 5SN CAL NAO SING Y N 7 5SN CAG CAJ DOUB Y N 8 5SN NAO CAN SING Y N 9 5SN CAJ CAA SING N N 10 5SN CAJ CAM SING Y N 11 5SN CAN CAM DOUB Y N 12 5SN CAN CAF SING Y N 13 5SN CAM CAE SING Y N 14 5SN CAF CAD DOUB Y N 15 5SN CAE CAC DOUB Y N 16 5SN CAD CAC SING Y N 17 5SN CAA H1 SING N N 18 5SN CAA H2 SING N N 19 5SN CAA H3 SING N N 20 5SN CAE H4 SING N N 21 5SN CAC H5 SING N N 22 5SN CAD H6 SING N N 23 5SN CAF H7 SING N N 24 5SN CAB H8 SING N N 25 5SN CAB H9 SING N N 26 5SN CAB H10 SING N N 27 5SN CAG H11 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 5SN InChI InChI 1.03 "InChI=1S/C12H11N3/c1-8-7-12-14-13-9(2)15(12)11-6-4-3-5-10(8)11/h3-7H,1-2H3" 5SN InChIKey InChI 1.03 UZKVTJNMCRNIDU-UHFFFAOYSA-N 5SN SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nnc(C)n2c3ccccc13" 5SN SMILES CACTVS 3.385 "Cc1cc2nnc(C)n2c3ccccc13" 5SN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc2nnc(n2c3c1cccc3)C" 5SN SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc2nnc(n2c3c1cccc3)C" # 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 5SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5SN "Create component" 2015-11-24 RCSB 5SN "Initial release" 2016-11-02 RCSB #