data_QVY # _chem_comp.id QVY _chem_comp.name "1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-02 _chem_comp.pdbx_modified_date 2020-05-01 _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 256.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QVY _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 6VBN _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 QVY C4 C1 C 0 1 Y N N 44.478 11.523 -32.284 1.368 -0.752 0.551 C4 QVY 1 QVY C14 C2 C 0 1 N N S 44.851 13.193 -30.362 -1.103 -0.768 0.247 C14 QVY 2 QVY C5 C3 C 0 1 Y N N 43.402 10.686 -32.561 2.154 0.204 -0.095 C5 QVY 3 QVY C6 C4 C 0 1 Y N N 43.597 9.512 -33.288 3.421 -0.153 -0.561 C6 QVY 4 QVY C7 C5 C 0 1 Y N N 42.195 11.250 -31.976 1.405 1.475 -0.141 C7 QVY 5 QVY C8 C6 C 0 1 Y N N 40.836 11.182 -31.787 1.461 2.770 -0.558 C8 QVY 6 QVY C10 C7 C 0 1 Y N N 41.498 12.856 -30.657 -0.459 2.500 0.393 C10 QVY 7 QVY C12 C8 C 0 1 N N S 43.989 12.762 -31.570 0.076 -0.072 0.930 C12 QVY 8 QVY C3 C9 C 0 1 Y N N 45.755 11.185 -32.719 1.836 -2.035 0.722 C3 QVY 9 QVY C1 C10 C 0 1 Y N N 44.870 9.194 -33.735 3.882 -1.440 -0.380 C1 QVY 10 QVY C2 C11 C 0 1 Y N N 45.944 10.020 -33.445 3.094 -2.381 0.258 C2 QVY 11 QVY N9 N1 N 0 1 Y N N 40.408 12.196 -30.961 0.310 3.361 -0.216 N9 QVY 12 QVY N11 N2 N 0 1 Y N N 42.623 12.344 -31.228 0.181 1.313 0.462 N11 QVY 13 QVY C16 C12 C 0 1 N N N 44.831 12.136 -29.251 -1.006 -0.571 -1.269 C16 QVY 14 QVY C17 C13 C 0 1 N N N 45.589 12.625 -28.045 -2.230 -1.202 -1.937 C17 QVY 15 QVY O18 O1 O 0 1 N N N 45.054 13.857 -27.568 -3.419 -0.613 -1.405 O18 QVY 16 QVY C19 C14 C 0 1 N N N 45.231 14.884 -28.549 -3.587 -0.807 0.001 C19 QVY 17 QVY C20 C15 C 0 1 N N S 44.426 14.549 -29.790 -2.417 -0.159 0.747 C20 QVY 18 QVY O22 O2 O 0 1 N N N 44.631 15.576 -30.761 -2.552 -0.401 2.149 O22 QVY 19 QVY H15 H1 H 0 1 N N N 45.889 13.289 -30.713 -1.083 -1.833 0.479 H15 QVY 20 QVY H1 H2 H 0 1 N N N 42.765 8.857 -33.501 4.038 0.578 -1.063 H1 QVY 21 QVY H2 H3 H 0 1 N N N 40.192 10.435 -32.227 2.287 3.237 -1.074 H2 QVY 22 QVY H3 H4 H 0 1 N N N 41.504 13.724 -30.014 -1.447 2.703 0.780 H3 QVY 23 QVY H13 H5 H 0 1 N N N 43.950 13.596 -32.287 -0.054 -0.092 2.012 H13 QVY 24 QVY H4 H6 H 0 1 N N N 46.594 11.826 -32.492 1.222 -2.772 1.219 H4 QVY 25 QVY H5 H7 H 0 1 N N N 45.026 8.296 -34.314 4.863 -1.716 -0.740 H5 QVY 26 QVY H6 H8 H 0 1 N N N 46.934 9.754 -33.787 3.461 -3.387 0.397 H6 QVY 27 QVY H7 H9 H 0 1 N N N 43.789 11.931 -28.965 -0.976 0.495 -1.496 H7 QVY 28 QVY H8 H10 H 0 1 N N N 45.298 11.212 -29.622 -0.101 -1.049 -1.641 H8 QVY 29 QVY H9 H11 H 0 1 N N N 45.520 11.871 -27.247 -2.188 -1.028 -3.012 H9 QVY 30 QVY H10 H12 H 0 1 N N N 46.644 12.774 -28.319 -2.238 -2.275 -1.742 H10 QVY 31 QVY H11 H13 H 0 1 N N N 46.296 14.958 -28.813 -4.521 -0.347 0.322 H11 QVY 32 QVY H12 H14 H 0 1 N N N 44.887 15.845 -28.139 -3.612 -1.874 0.221 H12 QVY 33 QVY H21 H15 H 0 1 N N N 43.362 14.496 -29.518 -2.415 0.915 0.560 H21 QVY 34 QVY H14 H16 H 0 1 N N N 44.365 16.413 -30.398 -3.364 -0.042 2.534 H14 QVY 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 QVY C1 C2 DOUB Y N 1 QVY C1 C6 SING Y N 2 QVY C2 C3 SING Y N 3 QVY C6 C5 DOUB Y N 4 QVY C3 C4 DOUB Y N 5 QVY C5 C4 SING Y N 6 QVY C5 C7 SING N N 7 QVY C4 C12 SING N N 8 QVY C7 C8 DOUB Y N 9 QVY C7 N11 SING Y N 10 QVY C8 N9 SING Y N 11 QVY C12 N11 SING N N 12 QVY C12 C14 SING N N 13 QVY N11 C10 SING Y N 14 QVY N9 C10 DOUB Y N 15 QVY O22 C20 SING N N 16 QVY C14 C20 SING N N 17 QVY C14 C16 SING N N 18 QVY C20 C19 SING N N 19 QVY C16 C17 SING N N 20 QVY C19 O18 SING N N 21 QVY C17 O18 SING N N 22 QVY C14 H15 SING N N 23 QVY C6 H1 SING N N 24 QVY C8 H2 SING N N 25 QVY C10 H3 SING N N 26 QVY C12 H13 SING N N 27 QVY C3 H4 SING N N 28 QVY C1 H5 SING N N 29 QVY C2 H6 SING N N 30 QVY C16 H7 SING N N 31 QVY C16 H8 SING N N 32 QVY C17 H9 SING N N 33 QVY C17 H10 SING N N 34 QVY C19 H11 SING N N 35 QVY C19 H12 SING N N 36 QVY C20 H21 SING N N 37 QVY O22 H14 SING N N 38 # # 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 QVY SMILES ACDLabs 12.01 "c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4" QVY InChI InChI 1.03 "InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1" QVY InChIKey InChI 1.03 WENBZVXOQQBSHR-BPLDGKMQSA-N QVY SMILES_CANONICAL CACTVS 3.385 O[C@@H]1COCC[C@H]1[C@@H]2n3cncc3c4ccccc24 QVY SMILES CACTVS 3.385 O[CH]1COCC[CH]1[CH]2n3cncc3c4ccccc24 QVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O" QVY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3cncn3C2C4CCOCC4O" # # 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 QVY "SYSTEMATIC NAME" ACDLabs 12.01 "1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol" QVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},4~{S})-4-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]oxan-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QVY "Create component" 2020-01-02 RCSB QVY "Initial release" 2020-05-06 RCSB ##