data_1Q9 # _chem_comp.id 1Q9 _chem_comp.name "N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-25 _chem_comp.pdbx_modified_date 2013-05-31 _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 247.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Q9 _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 4KAC _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 1Q9 C1 C1 C 0 1 Y N N 18.312 -9.026 3.010 2.792 0.524 -0.277 C1 1Q9 1 1Q9 C2 C2 C 0 1 N N N 20.622 -9.814 3.168 0.569 0.489 0.793 C2 1Q9 2 1Q9 N1 N1 N 0 1 Y N N 17.693 -10.312 3.358 3.491 0.376 0.872 N1 1Q9 3 1Q9 C3 C3 C 0 1 N N N 23.440 -12.200 3.759 -0.894 -2.605 0.838 C3 1Q9 4 1Q9 O1 O1 O 0 1 N N N 23.222 -10.822 3.579 -0.863 -1.703 -0.270 O1 1Q9 5 1Q9 C4 C4 C 0 1 N N N 24.868 -12.520 3.341 -0.093 -3.863 0.493 C4 1Q9 6 1Q9 N3 N3 N 0 1 Y N N 17.178 -8.143 2.710 3.667 0.591 -1.257 N3 1Q9 7 1Q9 N4 N4 N 0 1 Y N N 16.112 -8.815 2.868 4.863 0.496 -0.799 N4 1Q9 8 1Q9 N5 N5 N 0 1 Y N N 16.432 -10.179 3.269 4.842 0.363 0.483 N5 1Q9 9 1Q9 N6 N6 N 0 1 N N N 19.616 -8.751 2.975 1.415 0.586 -0.399 N6 1Q9 10 1Q9 CG CG C 0 1 Y N N 21.346 -9.681 4.468 -0.880 0.583 0.390 CG 1Q9 11 1Q9 CD1 CD1 C 0 1 Y N N 20.712 -9.039 5.534 -1.559 1.778 0.529 CD1 1Q9 12 1Q9 CE1 CE1 C 0 1 Y N N 21.418 -8.929 6.728 -2.889 1.865 0.159 CE1 1Q9 13 1Q9 CZ CZ C 0 1 Y N N 22.675 -9.402 6.964 -3.541 0.758 -0.351 CZ 1Q9 14 1Q9 CE2 CE2 C 0 1 Y N N 23.289 -10.050 5.887 -2.866 -0.439 -0.492 CE2 1Q9 15 1Q9 CD2 CD2 C 0 1 Y N N 22.626 -10.189 4.645 -1.531 -0.528 -0.127 CD2 1Q9 16 1Q9 CL1 CL1 C 0 1 N N N 20.609 -8.106 8.092 -3.628 3.170 0.312 CL1 1Q9 17 1Q9 CL2 CL2 C 0 1 N N N 25.013 -10.698 6.204 -3.578 -1.645 -1.047 CL2 1Q9 18 1Q9 H1 H1 H 0 1 N N N 20.115 -10.790 3.144 0.747 -0.466 1.288 H1 1Q9 19 1Q9 H2 H2 H 0 1 N N N 21.354 -9.761 2.349 0.810 1.303 1.477 H2 1Q9 20 1Q9 H3 H3 H 0 1 N N N 18.179 -11.146 3.619 3.136 0.297 1.771 H3 1Q9 21 1Q9 H4 H4 H 0 1 N N N 23.295 -12.464 4.817 -0.455 -2.123 1.712 H4 1Q9 22 1Q9 H5 H5 H 0 1 N N N 22.734 -12.772 3.138 -1.926 -2.880 1.054 H5 1Q9 23 1Q9 H6 H6 H 0 1 N N N 25.058 -13.595 3.475 -0.117 -4.551 1.338 H6 1Q9 24 1Q9 H7 H7 H 0 1 N N N 25.009 -12.252 2.284 -0.532 -4.345 -0.380 H7 1Q9 25 1Q9 H8 H8 H 0 1 N N N 25.570 -11.944 3.962 0.939 -3.588 0.277 H8 1Q9 26 1Q9 H9 H9 H 0 1 N N N 19.798 -8.347 2.078 1.010 0.694 -1.274 H9 1Q9 27 1Q9 H10 H10 H 0 1 N N N 19.712 -8.643 5.435 -1.052 2.644 0.927 H10 1Q9 28 1Q9 H11 H11 H 0 1 N N N 23.164 -9.284 7.920 -4.580 0.829 -0.640 H11 1Q9 29 1Q9 H12 H12 H 0 1 N N N 20.047 -8.843 8.685 -3.524 3.756 -0.601 H12 1Q9 30 1Q9 H13 H13 H 0 1 N N N 21.365 -7.623 8.729 -4.684 2.970 0.497 H13 1Q9 31 1Q9 H14 H14 H 0 1 N N N 19.917 -7.345 7.702 -3.211 3.727 1.151 H14 1Q9 32 1Q9 H15 H15 H 0 1 N N N 24.954 -11.729 6.582 -3.468 -1.665 -2.132 H15 1Q9 33 1Q9 H16 H16 H 0 1 N N N 25.588 -10.683 5.266 -3.145 -2.550 -0.621 H16 1Q9 34 1Q9 H17 H17 H 0 1 N N N 25.512 -10.062 6.950 -4.636 -1.593 -0.790 H17 1Q9 35 # 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 1Q9 C1 N1 SING Y N 1 1Q9 C1 N3 DOUB Y N 2 1Q9 C1 N6 SING N N 3 1Q9 C2 N6 SING N N 4 1Q9 C2 CG SING N N 5 1Q9 N1 N5 SING Y N 6 1Q9 C3 O1 SING N N 7 1Q9 C3 C4 SING N N 8 1Q9 O1 CD2 SING N N 9 1Q9 N3 N4 SING Y N 10 1Q9 N4 N5 DOUB Y N 11 1Q9 CG CD1 DOUB Y N 12 1Q9 CG CD2 SING Y N 13 1Q9 CD1 CE1 SING Y N 14 1Q9 CE1 CZ DOUB Y N 15 1Q9 CZ CE2 SING Y N 16 1Q9 CE2 CD2 DOUB Y N 17 1Q9 CE1 CL1 SING N N 18 1Q9 CE2 CL2 SING N N 19 1Q9 C2 H1 SING N N 20 1Q9 C2 H2 SING N N 21 1Q9 N1 H3 SING N N 22 1Q9 C3 H4 SING N N 23 1Q9 C3 H5 SING N N 24 1Q9 C4 H6 SING N N 25 1Q9 C4 H7 SING N N 26 1Q9 C4 H8 SING N N 27 1Q9 N6 H9 SING N N 28 1Q9 CD1 H10 SING N N 29 1Q9 CZ H11 SING N N 30 1Q9 CL1 H12 SING N N 31 1Q9 CL1 H13 SING N N 32 1Q9 CL1 H14 SING N N 33 1Q9 CL2 H15 SING N N 34 1Q9 CL2 H16 SING N N 35 1Q9 CL2 H17 SING N N 36 # 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 1Q9 SMILES ACDLabs 12.01 "n1nnnc1NCc2c(OCC)c(cc(c2)C)C" 1Q9 InChI InChI 1.03 "InChI=1S/C12H17N5O/c1-4-18-11-9(3)5-8(2)6-10(11)7-13-12-14-16-17-15-12/h5-6H,4,7H2,1-3H3,(H2,13,14,15,16,17)" 1Q9 InChIKey InChI 1.03 WHEQZFWVEMEFGH-UHFFFAOYSA-N 1Q9 SMILES_CANONICAL CACTVS 3.370 "CCOc1c(C)cc(C)cc1CNc2[nH]nnn2" 1Q9 SMILES CACTVS 3.370 "CCOc1c(C)cc(C)cc1CNc2[nH]nnn2" 1Q9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1c(cc(cc1CNc2[nH]nnn2)C)C" 1Q9 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1c(cc(cc1CNc2[nH]nnn2)C)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 1Q9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine" 1Q9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2-ethoxy-3,5-dimethyl-phenyl)methyl]-1H-1,2,3,4-tetrazol-5-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 1Q9 "Create component" 2013-04-25 RCSB 1Q9 "Initial release" 2013-06-05 RCSB #