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 2011-06-04 _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 Y N 6 IMQ C3 C4 DOUB Y N 7 IMQ C4 C5 SING Y N 8 IMQ C5 C6 DOUB Y N 9 IMQ C6 C7 SING Y N 10 IMQ C7 C8 DOUB Y N 11 IMQ C8 C1 SING N N 12 IMQ C1 "N4'" SING N N 13 IMQ "N4'" "C1'" SING N N 14 IMQ "N4'" "C4'" SING N N 15 IMQ "C1'" "C2'" SING N 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 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" IMQ InChI InChI 1.03 "InChI=1S/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 1.03 MZDAWIBFZPTLPG-VNHYZAJKSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IMQ "Create component" 2008-10-02 RCSB IMQ "Modify aromatic_flag" 2011-06-04 RCSB IMQ "Modify descriptor" 2011-06-04 RCSB #