data_1IQ
# 
_chem_comp.id                                    1IQ 
_chem_comp.name                                  "2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         IMAZAQUIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        311.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1IQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Z8N 
_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 
1IQ "C5'"  "C5'"  C 0 1 Y N N 50.025 83.983 44.936 3.452  -0.081 -0.096 "C5'"  1IQ 1  
1IQ "C6'"  "C6'"  C 0 1 Y N N 50.801 85.023 45.710 2.737  1.124  0.130  "C6'"  1IQ 2  
1IQ "C7'"  "C7'"  C 0 1 Y N N 50.582 86.397 45.436 3.453  2.328  0.256  "C7'"  1IQ 3  
1IQ "C8'"  "C8'"  C 0 1 Y N N 49.663 86.798 44.463 4.811  2.321  0.160  "C8'"  1IQ 4  
1IQ "C9'"  "C9'"  C 0 1 Y N N 48.949 85.837 43.747 5.510  1.136  -0.063 "C9'"  1IQ 5  
1IQ "CA'"  "C10'" C 0 1 Y N N 49.111 84.416 43.970 4.853  -0.050 -0.190 "CA'"  1IQ 6  
1IQ "N1'"  "N1'"  N 0 1 Y N N 51.726 84.592 46.702 1.405  1.110  0.221  "N1'"  1IQ 7  
1IQ "C4'"  "C4'"  C 0 1 Y N N 50.272 82.621 45.245 2.742  -1.288 -0.222 "C4'"  1IQ 8  
1IQ "C3'"  "C3'"  C 0 1 Y N N 51.207 82.229 46.239 1.358  -1.247 -0.114 "C3'"  1IQ 9  
1IQ "C2'"  "C2'"  C 0 1 Y N N 51.931 83.232 46.967 0.716  -0.006 0.107  "C2'"  1IQ 10 
1IQ "CB'"  "C11'" C 0 1 N N N 51.442 80.712 46.545 0.564  -2.485 -0.238 "CB'"  1IQ 11 
1IQ "OC'"  "O12'" O 0 1 N N N 51.058 80.153 47.555 1.185  -3.676 -0.347 "OC'"  1IQ 12 
1IQ "OD'"  "O13'" O 0 1 N N N 52.058 80.084 45.692 -0.650 -2.430 -0.241 "OD'"  1IQ 13 
1IQ N3     N3     N 0 1 N N N 52.547 82.983 49.317 -1.547 0.306  -0.777 N3     1IQ 14 
1IQ C2     C2     C 0 1 N N N 52.931 82.972 48.037 -0.762 0.039  0.217  C2     1IQ 15 
1IQ N1     N1     N 0 1 N N N 54.229 82.721 47.748 -1.445 -0.201 1.387  N1     1IQ 16 
1IQ C5     C5     C 0 1 N N N 54.863 82.536 48.961 -2.779 -0.094 1.190  C5     1IQ 17 
1IQ C4     C4     C 0 1 N N R 53.788 82.695 49.996 -2.930 0.255  -0.278 C4     1IQ 18 
1IQ O6     O6     O 0 1 N N N 56.041 82.288 49.067 -3.660 -0.244 2.009  O6     1IQ 19 
1IQ C8     C8     C 0 1 N N N 54.007 83.812 51.114 -3.609 1.617  -0.438 C8     1IQ 20 
1IQ C7     C7     C 0 1 N N N 53.591 81.441 50.882 -3.725 -0.828 -1.009 C7     1IQ 21 
1IQ C10    C10    C 0 1 N N N 54.212 85.200 50.487 -3.817 1.912  -1.925 C10    1IQ 22 
1IQ C9     C9     C 0 1 N N N 55.247 83.530 52.001 -4.964 1.598  0.273  C9     1IQ 23 
1IQ "H7'"  "H7'"  H 0 1 N N N 51.138 87.171 45.992 2.927  3.256  0.427  "H7'"  1IQ 24 
1IQ "H8'"  "H8'"  H 0 1 N N N 49.502 87.870 44.261 5.355  3.248  0.257  "H8'"  1IQ 25 
1IQ "H9'"  "H9'"  H 0 1 N N N 48.241 86.209 42.988 6.588  1.159  -0.135 "H9'"  1IQ 26 
1IQ "H10'" "H10'" H 0 0 N N N 48.538 83.663 43.404 5.406  -0.961 -0.362 "H10'" 1IQ 27 
1IQ "H4'"  "H4'"  H 0 1 N N N 49.719 81.841 44.695 3.259  -2.221 -0.395 "H4'"  1IQ 28 
1IQ "H12'" "H12'" H 0 0 N N N 51.201 79.232 47.741 0.664  -4.487 -0.428 "H12'" 1IQ 29 
1IQ HN1    HN1    H 0 1 N N N 54.641 82.680 46.816 -1.028 -0.417 2.236  HN1    1IQ 30 
1IQ H8     H8     H 0 1 N N N 53.083 83.787 51.737 -2.979 2.391  0.001  H8     1IQ 31 
1IQ H71    1H7    H 0 1 N N N 53.208 80.567 50.305 -3.782 -0.584 -2.069 H71    1IQ 32 
1IQ H72    2H7    H 0 1 N N N 54.550 81.219 51.406 -3.228 -1.790 -0.884 H72    1IQ 33 
1IQ H73    3H7    H 0 1 N N N 52.734 81.548 51.587 -4.731 -0.883 -0.594 H73    1IQ 34 
1IQ H101   1H10   H 0 0 N N N 53.374 85.467 49.802 -2.852 1.925  -2.431 H101   1IQ 35 
1IQ H102   2H10   H 0 0 N N N 54.365 85.981 51.268 -4.447 1.138  -2.364 H102   1IQ 36 
1IQ H103   3H10   H 0 0 N N N 55.045 85.195 49.746 -4.301 2.882  -2.039 H103   1IQ 37 
1IQ H91    1H9    H 0 1 N N N 56.163 83.400 51.379 -5.593 0.825  -0.166 H91    1IQ 38 
1IQ H92    2H9    H 0 1 N N N 55.400 84.311 52.782 -4.815 1.389  1.332  H92    1IQ 39 
1IQ H93    3H9    H 0 1 N N N 55.192 82.513 52.455 -5.447 2.569  0.159  H93    1IQ 40 
# 
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 
1IQ "C5'" "C6'"  SING Y N 1  
1IQ "C5'" "CA'"  DOUB Y N 2  
1IQ "C5'" "C4'"  SING Y N 3  
1IQ "C6'" "C7'"  DOUB Y N 4  
1IQ "C6'" "N1'"  SING Y N 5  
1IQ "C7'" "C8'"  SING Y N 6  
1IQ "C7'" "H7'"  SING N N 7  
1IQ "C8'" "C9'"  DOUB Y N 8  
1IQ "C8'" "H8'"  SING N N 9  
1IQ "C9'" "CA'"  SING Y N 10 
1IQ "C9'" "H9'"  SING N N 11 
1IQ "CA'" "H10'" SING N N 12 
1IQ "N1'" "C2'"  DOUB Y N 13 
1IQ "C4'" "C3'"  DOUB Y N 14 
1IQ "C4'" "H4'"  SING N N 15 
1IQ "C3'" "C2'"  SING Y N 16 
1IQ "C3'" "CB'"  SING N N 17 
1IQ "C2'" C2     SING N N 18 
1IQ "CB'" "OC'"  SING N N 19 
1IQ "CB'" "OD'"  DOUB N N 20 
1IQ "OC'" "H12'" SING N N 21 
1IQ N3    C2     DOUB N N 22 
1IQ N3    C4     SING N N 23 
1IQ C2    N1     SING N N 24 
1IQ N1    C5     SING N N 25 
1IQ N1    HN1    SING N N 26 
1IQ C5    C4     SING N N 27 
1IQ C5    O6     DOUB N N 28 
1IQ C4    C8     SING N N 29 
1IQ C4    C7     SING N N 30 
1IQ C8    C10    SING N N 31 
1IQ C8    C9     SING N N 32 
1IQ C8    H8     SING N N 33 
1IQ C7    H71    SING N N 34 
1IQ C7    H72    SING N N 35 
1IQ C7    H73    SING N N 36 
1IQ C10   H101   SING N N 37 
1IQ C10   H102   SING N N 38 
1IQ C10   H103   SING N N 39 
1IQ C9    H91    SING N N 40 
1IQ C9    H92    SING N N 41 
1IQ C9    H93    SING N N 42 
# 
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 
1IQ SMILES           ACDLabs              10.04 O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C                                                                                                    
1IQ InChI            InChI                1.02b InChI=1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1/f/h19,21H 
1IQ InChIKey         InChI                1.02b CABMTIJINOIHOD-AGKSJSBSDM                                                                                                                       
1IQ SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O                                                                                                    
1IQ SMILES           CACTVS               3.341 CC(C)[C]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O                                                                                                      
1IQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C                                                                                                
1IQ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)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 
1IQ "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(4R)-4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid" 
1IQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid"                 
# 
