data_4YT # _chem_comp.id 4YT _chem_comp.name "1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-26 _chem_comp.pdbx_modified_date 2016-07-08 _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 241.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YT _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 5C89 _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 4YT CAA C1 C 0 1 N N N 10.053 -14.391 2.811 -0.828 -3.332 -1.053 CAA 4YT 1 4YT CAH C2 C 0 1 N N N 9.425 -13.487 3.858 -1.198 -2.836 0.347 CAH 4YT 2 4YT CAN C3 C 0 1 Y N N 8.179 -12.820 3.259 -1.889 -1.501 0.241 CAN 4YT 3 4YT NAI N1 N 0 1 Y N N 7.675 -13.185 2.082 -3.180 -1.295 0.245 NAI 4YT 4 4YT NAJ N2 N 0 1 Y N N 6.706 -12.514 1.851 -3.430 -0.038 0.143 NAJ 4YT 5 4YT CAO C4 C 0 1 Y N N 6.486 -11.658 2.854 -2.294 0.636 0.068 CAO 4YT 6 4YT CAF C5 C 0 1 Y N N 5.542 -10.729 3.031 -2.012 2.017 -0.052 CAF 4YT 7 4YT NAR N3 N 0 1 Y N N 7.427 -11.841 3.782 -1.283 -0.287 0.129 NAR 4YT 8 4YT CAQ C6 C 0 1 Y N N 7.490 -11.128 4.932 0.041 0.106 0.078 CAQ 4YT 9 4YT CAG C7 C 0 1 Y N N 8.464 -11.308 5.914 1.067 -0.827 0.145 CAG 4YT 10 4YT CAL C8 C 0 1 Y N N 8.485 -10.545 7.082 2.384 -0.405 0.092 CAL 4YT 11 4YT OAK O1 O 0 1 N N N 9.456 -10.745 8.027 3.387 -1.319 0.157 OAK 4YT 12 4YT CAB C9 C 0 1 N N N 10.341 -11.825 7.679 4.725 -0.819 0.096 CAB 4YT 13 4YT CAD C10 C 0 1 Y N N 7.507 -9.575 7.284 2.689 0.949 -0.029 CAD 4YT 14 4YT CAE C11 C 0 1 Y N N 6.525 -9.381 6.317 1.692 1.880 -0.096 CAE 4YT 15 4YT CAP C12 C 0 1 Y N N 6.518 -10.151 5.153 0.355 1.473 -0.044 CAP 4YT 16 4YT CAM C13 C 0 1 Y N N 5.533 -9.951 4.186 -0.733 2.452 -0.109 CAM 4YT 17 4YT CAC C14 C 0 1 N N N 4.544 -8.983 4.369 -0.430 3.923 -0.238 CAC 4YT 18 4YT H1 H1 H 0 1 N N N 10.947 -14.874 3.232 -1.732 -3.437 -1.652 H1 4YT 19 4YT H2 H2 H 0 1 N N N 9.328 -15.161 2.510 -0.159 -2.613 -1.527 H2 4YT 20 4YT H3 H3 H 0 1 N N N 10.338 -13.792 1.933 -0.328 -4.297 -0.976 H3 4YT 21 4YT H4 H4 H 0 1 N N N 9.138 -14.084 4.736 -1.867 -3.555 0.821 H4 4YT 22 4YT H5 H5 H 0 1 N N N 10.148 -12.715 4.160 -0.294 -2.731 0.947 H5 4YT 23 4YT H6 H6 H 0 1 N N N 4.784 -10.581 2.276 -2.824 2.728 -0.099 H6 4YT 24 4YT H7 H7 H 0 1 N N N 9.225 -12.060 5.766 0.838 -1.878 0.239 H7 4YT 25 4YT H8 H8 H 0 1 N N N 11.100 -11.946 8.466 4.872 -0.288 -0.844 H8 4YT 26 4YT H9 H9 H 0 1 N N N 9.763 -12.756 7.582 4.896 -0.136 0.929 H9 4YT 27 4YT H10 H10 H 0 1 N N N 10.836 -11.599 6.723 5.427 -1.650 0.158 H10 4YT 28 4YT H11 H11 H 0 1 N N N 7.510 -8.978 8.184 3.721 1.265 -0.069 H11 4YT 29 4YT H12 H12 H 0 1 N N N 5.764 -8.630 6.468 1.936 2.928 -0.189 H12 4YT 30 4YT H13 H13 H 0 1 N N N 3.682 -9.431 4.885 -1.364 4.484 -0.270 H13 4YT 31 4YT H14 H14 H 0 1 N N N 4.946 -8.158 4.976 0.160 4.248 0.618 H14 4YT 32 4YT H15 H15 H 0 1 N N N 4.224 -8.596 3.390 0.132 4.099 -1.155 H15 4YT 33 # 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 4YT NAJ NAI SING Y N 1 4YT NAJ CAO DOUB Y N 2 4YT NAI CAN DOUB Y N 3 4YT CAA CAH SING N N 4 4YT CAO CAF SING Y N 5 4YT CAO NAR SING Y N 6 4YT CAF CAM DOUB Y N 7 4YT CAN NAR SING Y N 8 4YT CAN CAH SING N N 9 4YT NAR CAQ SING Y N 10 4YT CAM CAC SING N N 11 4YT CAM CAP SING Y N 12 4YT CAQ CAP DOUB Y N 13 4YT CAQ CAG SING Y N 14 4YT CAP CAE SING Y N 15 4YT CAG CAL DOUB Y N 16 4YT CAE CAD DOUB Y N 17 4YT CAL CAD SING Y N 18 4YT CAL OAK SING N N 19 4YT CAB OAK SING N N 20 4YT CAA H1 SING N N 21 4YT CAA H2 SING N N 22 4YT CAA H3 SING N N 23 4YT CAH H4 SING N N 24 4YT CAH H5 SING N N 25 4YT CAF H6 SING N N 26 4YT CAG H7 SING N N 27 4YT CAB H8 SING N N 28 4YT CAB H9 SING N N 29 4YT CAB H10 SING N N 30 4YT CAD H11 SING N N 31 4YT CAE H12 SING N N 32 4YT CAC H13 SING N N 33 4YT CAC H14 SING N N 34 4YT CAC H15 SING N N 35 # 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 4YT SMILES ACDLabs 12.01 "CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C" 4YT InChI InChI 1.03 "InChI=1S/C14H15N3O/c1-4-13-15-16-14-7-9(2)11-6-5-10(18-3)8-12(11)17(13)14/h5-8H,4H2,1-3H3" 4YT InChIKey InChI 1.03 USUCVCYKXJVXOI-UHFFFAOYSA-N 4YT SMILES_CANONICAL CACTVS 3.385 "CCc1nnc2cc(C)c3ccc(OC)cc3n12" 4YT SMILES CACTVS 3.385 "CCc1nnc2cc(C)c3ccc(OC)cc3n12" 4YT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1nnc2n1c3cc(ccc3c(c2)C)OC" 4YT SMILES "OpenEye OEToolkits" 1.9.2 "CCc1nnc2n1c3cc(ccc3c(c2)C)OC" # 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 4YT "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline" 4YT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-ethyl-8-methoxy-5-methyl-[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 4YT "Create component" 2015-06-26 EBI 4YT "Initial release" 2016-07-13 RCSB #