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 
# 
