data_IMQ
# 
_chem_comp.id                                    IMQ 
_chem_comp.name                                  (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-02 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        274.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMQ 
_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        3EPX 
_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 
IMQ C9     C9   C 0 1 Y N N 28.993 25.085 22.610 2.106  -0.173 -0.248 C9   IMQ 1  
IMQ N1     N1   N 0 1 Y N N 29.471 23.824 22.729 1.890  -1.466 -0.507 N1   IMQ 2  
IMQ C10    C10  C 0 1 Y N N 29.985 23.360 23.857 2.812  -2.370 -0.280 C10  IMQ 3  
IMQ C2     C2   C 0 1 Y N N 30.061 24.173 24.988 4.059  -2.031 0.241  C2   IMQ 4  
IMQ C3     C3   C 0 1 Y N N 29.587 25.476 24.906 4.346  -0.727 0.528  C3   IMQ 5  
IMQ C4     C4   C 0 1 Y N N 29.047 25.940 23.710 3.354  0.241  0.283  C4   IMQ 6  
IMQ C5     C5   C 0 1 Y N N 28.562 27.248 23.617 3.576  1.601  0.553  C5   IMQ 7  
IMQ C6     C6   C 0 1 Y N N 28.027 27.696 22.414 2.591  2.507  0.302  C6   IMQ 8  
IMQ C7     C7   C 0 1 Y N N 27.975 26.845 21.311 1.364  2.102  -0.220 C7   IMQ 9  
IMQ C8     C8   C 0 1 Y N N 28.442 25.528 21.396 1.112  0.792  -0.488 C8   IMQ 10 
IMQ C1     C1   C 0 1 N N N 28.339 24.666 20.121 -0.225 0.377  -1.046 C1   IMQ 11 
IMQ "N4'"  N4*  N 0 1 N N N 27.182 23.718 20.072 -1.061 -0.161 0.035  N4*  IMQ 12 
IMQ "C1'"  C1*  C 0 1 N N N 26.762 23.119 21.331 -1.429 0.898  0.998  C1*  IMQ 13 
IMQ "C2'"  C2*  C 0 1 N N S 25.592 22.237 20.874 -2.850 0.516  1.483  C2*  IMQ 14 
IMQ "O2'"  O2*  O 0 1 N N N 26.078 20.904 20.657 -2.792 -0.486 2.500  O2*  IMQ 15 
IMQ "C3'"  C3*  C 0 1 N N R 25.019 22.891 19.592 -3.484 -0.047 0.183  C3*  IMQ 16 
IMQ "O3'"  O3*  O 0 1 N N N 24.854 21.929 18.536 -4.523 -0.978 0.490  O3*  IMQ 17 
IMQ "C4'"  C4*  C 0 1 N N R 26.025 23.997 19.190 -2.298 -0.758 -0.502 C4*  IMQ 18 
IMQ "C5'"  C5*  C 0 1 N N N 25.373 25.371 19.426 -2.366 -0.543 -2.015 C5*  IMQ 19 
IMQ "O5'"  O5*  O 0 1 N N N 26.110 26.402 18.760 -2.494 0.853  -2.293 O5*  IMQ 20 
IMQ H10    H10  H 0 1 N N N 30.348 22.344 23.902 2.599  -3.405 -0.503 H10  IMQ 21 
IMQ H2     H2   H 0 1 N N N 30.480 23.797 25.909 4.798  -2.799 0.417  H2   IMQ 22 
IMQ H3     H3   H 0 1 N N N 29.637 26.126 25.767 5.307  -0.446 0.933  H3   IMQ 23 
IMQ H5     H5   H 0 1 N N N 28.603 27.905 24.473 4.523  1.926  0.958  H5   IMQ 24 
IMQ H6     H6   H 0 1 N N N 27.651 28.705 22.334 2.763  3.552  0.510  H6   IMQ 25 
IMQ H7     H7   H 0 1 N N N 27.569 27.207 20.378 0.599  2.840  -0.410 H7   IMQ 26 
IMQ H1     H1   H 0 1 N N N 28.241 25.351 19.266 -0.717 1.243  -1.490 H1   IMQ 27 
IMQ H1A    H1A  H 0 1 N N N 29.245 24.042 20.102 -0.079 -0.388 -1.808 H1A  IMQ 28 
IMQ "H1'"  H1*  H 0 1 N N N 27.565 22.534 21.802 -0.732 0.908  1.836  H1*  IMQ 29 
IMQ "H1'A" H1*A H 0 0 N N N 26.492 23.852 22.105 -1.445 1.870  0.505  H1*A IMQ 30 
IMQ "H2'"  H2*  H 0 1 N N N 24.789 22.162 21.622 -3.392 1.394  1.834  H2*  IMQ 31 
IMQ "HO2'" HO2* H 0 0 N N N 26.185 20.753 19.725 -2.318 -0.211 3.296  HO2* IMQ 32 
IMQ "H3'"  H3*  H 0 1 N N N 24.018 23.308 19.776 -3.865 0.761  -0.441 H3*  IMQ 33 
IMQ "HO3'" HO3* H 0 0 N N N 24.818 22.379 17.700 -5.258 -0.597 0.989  HO3* IMQ 34 
IMQ "H4'"  H4*  H 0 1 N N N 26.331 24.007 18.134 -2.324 -1.824 -0.275 H4*  IMQ 35 
IMQ "H5'"  H5*  H 0 1 N N N 24.345 25.353 19.034 -1.455 -0.923 -2.477 H5*  IMQ 36 
IMQ "H5'A" H5*A H 0 0 N N N 25.368 25.580 20.506 -3.227 -1.074 -2.419 H5*A IMQ 37 
IMQ "HO5'" HO5* H 0 0 N N N 26.273 27.116 19.365 -2.543 1.064  -3.235 HO5* IMQ 38 
# 
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 
IMQ C9    N1     DOUB Y N 1  
IMQ C9    C4     SING Y N 2  
IMQ C9    C8     SING Y N 3  
IMQ N1    C10    SING Y N 4  
IMQ C10   C2     DOUB Y N 5  
IMQ C2    C3     SING N N 6  
IMQ C3    C4     DOUB Y N 7  
IMQ C4    C5     SING N N 8  
IMQ C5    C6     DOUB Y N 9  
IMQ C6    C7     SING N N 10 
IMQ C7    C8     DOUB Y N 11 
IMQ C8    C1     SING Y N 12 
IMQ C1    "N4'"  SING N N 13 
IMQ "N4'" "C1'"  SING Y N 14 
IMQ "N4'" "C4'"  SING N N 15 
IMQ "C1'" "C2'"  SING Y N 16 
IMQ "C2'" "O2'"  SING N N 17 
IMQ "C2'" "C3'"  SING N N 18 
IMQ "C3'" "O3'"  SING N N 19 
IMQ "C3'" "C4'"  SING N N 20 
IMQ "C4'" "C5'"  SING N N 21 
IMQ "C5'" "O5'"  SING N N 22 
IMQ C10   H10    SING N N 23 
IMQ C2    H2     SING N N 24 
IMQ C3    H3     SING N N 25 
IMQ C5    H5     SING N N 26 
IMQ C6    H6     SING N N 27 
IMQ C7    H7     SING N N 28 
IMQ C1    H1     SING N N 29 
IMQ C1    H1A    SING N N 30 
IMQ "C1'" "H1'"  SING N N 31 
IMQ "C1'" "H1'A" SING N N 32 
IMQ "C2'" "H2'"  SING N N 33 
IMQ "O2'" "HO2'" SING N N 34 
IMQ "C3'" "H3'"  SING N N 35 
IMQ "O3'" "HO3'" SING N N 36 
IMQ "C4'" "H4'"  SING N N 37 
IMQ "C5'" "H5'"  SING N N 38 
IMQ "C5'" "H5'A" SING N N 39 
IMQ "O5'" "HO5'" SING N N 40 
# 
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 
IMQ SMILES           ACDLabs              10.04 OCC3N(Cc2cccc1c2nccc1)CC(O)C3O                                                                                                
IMQ InChI            InChI                1.02b InChI=1/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1 
IMQ InChIKey         InChI                1.02b MZDAWIBFZPTLPG-VNHYZAJKBK                                                                                                     
IMQ SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23                                                                                 
IMQ SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23                                                                                       
IMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O                                                                             
IMQ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O                                                                                              
# 
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 
IMQ "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol    
IMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol 
# 
