data_QQV # _chem_comp.id QQV _chem_comp.name "(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-11 _chem_comp.pdbx_modified_date 2014-09-05 _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 407.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QQV _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 4BSQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QQV O12 O12 O 0 1 N N N -3.676 -7.653 24.488 -1.614 -3.476 0.643 O12 QQV 1 QQV S1 S1 S 0 1 N N N -3.786 -6.410 25.256 -1.695 -2.348 -0.218 S1 QQV 2 QQV O11 O11 O 0 1 N N N -2.984 -5.313 24.695 -1.546 -2.488 -1.624 O11 QQV 3 QQV C13 C13 C 0 1 Y N N -5.514 -6.023 25.583 -3.343 -1.761 -0.011 C13 QQV 4 QQV C24 C24 C 0 1 Y N N -5.949 -4.706 25.823 -3.957 -1.053 -1.027 C24 QQV 5 QQV C27 C27 C 0 1 Y N N -7.310 -4.422 26.054 -5.251 -0.592 -0.865 C27 QQV 6 QQV C28 C28 C 0 1 Y N N -8.269 -5.449 26.056 -5.930 -0.840 0.313 C28 QQV 7 QQV C26 C26 C 0 1 Y N N -7.861 -6.770 25.812 -5.316 -1.549 1.329 C26 QQV 8 QQV C25 C25 C 0 1 Y N N -6.495 -7.046 25.582 -4.025 -2.013 1.165 C25 QQV 9 QQV C4 C4 C 0 1 N N R -3.056 -6.735 26.839 -0.653 -0.998 0.401 C4 QQV 10 QQV C7 C7 C 0 1 N N N -1.634 -7.270 26.626 -0.963 0.312 -0.352 C7 QQV 11 QQV C6 C6 C 0 1 N N N -3.879 -7.782 27.610 0.838 -1.275 0.084 C6 QQV 12 QQV C2 C2 C 0 1 N N R -2.793 -8.642 28.263 1.460 0.143 0.101 C2 QQV 13 QQV C5 C5 C 0 1 N N R -1.686 -8.694 27.189 0.380 1.038 -0.542 C5 QQV 14 QQV C9 C9 C 0 1 N N N -0.380 -9.232 27.711 0.345 2.379 0.144 C9 QQV 15 QQV N17 N17 N 0 1 N N N 0.206 -10.252 26.998 -0.550 3.310 -0.242 N17 QQV 16 QQV C21 C21 C 0 1 N N N 1.468 -10.907 27.407 -0.584 4.614 0.425 C21 QQV 17 QQV C14 C14 C 0 1 N N N 2.634 -10.170 26.806 -1.665 5.465 -0.190 C14 QQV 18 QQV N10 N10 N 0 1 N N N 3.846 -10.596 26.765 -2.576 5.975 0.549 N10 QQV 19 QQV O16 O16 O 0 1 N N N 0.157 -8.838 28.748 1.120 2.620 1.045 O16 QQV 20 QQV C3 C3 C 0 1 N N N -3.277 -9.981 28.795 2.726 0.174 -0.716 C3 QQV 21 QQV O15 O15 O 0 1 N N N -3.010 -11.028 28.207 2.804 0.897 -1.687 O15 QQV 22 QQV N8 N8 N 0 1 N N N -4.024 -10.042 29.980 3.771 -0.602 -0.368 N8 QQV 23 QQV C19 C19 C 0 1 N N N -4.241 -8.862 30.845 5.018 -0.589 -1.150 C19 QQV 24 QQV C23 C23 C 0 1 N N N -4.080 -9.283 32.310 6.192 -0.384 -0.186 C23 QQV 25 QQV O18 O18 O 0 1 N N N -4.928 -10.407 32.586 6.112 -1.349 0.865 O18 QQV 26 QQV C22 C22 C 0 1 N N N -4.657 -11.569 31.791 4.939 -1.237 1.674 C22 QQV 27 QQV C20 C20 C 0 1 N N N -4.840 -11.241 30.302 3.703 -1.483 0.809 C20 QQV 28 QQV HXT HXT H 0 1 N N N 2.436 -9.201 26.372 -1.671 5.644 -1.255 HXT QQV 29 QQV H4 H4 H 0 1 N N N -3.030 -5.785 27.394 -0.798 -0.866 1.473 H4 QQV 30 QQV H24 H24 H 0 1 N N N -5.229 -3.901 25.830 -3.427 -0.859 -1.948 H24 QQV 31 QQV H25 H25 H 0 1 N N N -6.189 -8.066 25.400 -3.547 -2.571 1.957 H25 QQV 32 QQV H27 H27 H 0 1 N N N -7.620 -3.403 26.232 -5.730 -0.038 -1.659 H27 QQV 33 QQV H28 H28 H 0 1 N N N -9.309 -5.225 26.243 -6.940 -0.480 0.440 H28 QQV 34 QQV H26 H26 H 0 1 N N N -8.587 -7.570 25.800 -5.847 -1.742 2.249 H26 QQV 35 QQV H71C H71C H 0 0 N N N -1.377 -7.281 25.557 -1.408 0.089 -1.321 H71C QQV 36 QQV H72C H72C H 0 0 N N N -0.900 -6.660 27.173 -1.641 0.929 0.238 H72C QQV 37 QQV H61C H61C H 0 0 N N N -4.518 -7.306 28.368 1.286 -1.903 0.853 H61C QQV 38 QQV H62C H62C H 0 0 N N N -4.502 -8.379 26.928 0.945 -1.732 -0.900 H62C QQV 39 QQV H5 H5 H 0 1 N N N -2.033 -9.360 26.385 0.587 1.167 -1.605 H5 QQV 40 QQV H2 H2 H 0 1 N N N -2.393 -8.073 29.115 1.658 0.460 1.125 H2 QQV 41 QQV H17 H17 H 0 1 N N N -0.243 -10.566 26.162 -1.170 3.117 -0.962 H17 QQV 42 QQV H211 H211 H 0 0 N N N 1.550 -10.891 28.504 -0.792 4.473 1.486 H211 QQV 43 QQV H212 H212 H 0 0 N N N 1.471 -11.949 27.054 0.380 5.109 0.306 H212 QQV 44 QQV H10 H10 H 0 1 N N N 4.458 -9.943 26.319 -3.272 6.523 0.153 H10 QQV 45 QQV H191 H191 H 0 0 N N N -3.502 -8.085 30.601 5.133 -1.539 -1.672 H191 QQV 46 QQV H192 H192 H 0 0 N N N -5.255 -8.468 30.684 4.989 0.226 -1.873 H192 QQV 47 QQV H201 H201 H 0 0 N N N -5.900 -11.035 30.095 2.803 -1.259 1.383 H201 QQV 48 QQV H202 H202 H 0 0 N N N -4.506 -12.092 29.691 3.684 -2.524 0.488 H202 QQV 49 QQV H231 H231 H 0 0 N N N -3.032 -9.561 32.498 7.131 -0.508 -0.725 H231 QQV 50 QQV H232 H232 H 0 0 N N N -4.360 -8.444 32.964 6.144 0.620 0.236 H232 QQV 51 QQV H221 H221 H 0 0 N N N -3.622 -11.898 31.967 4.977 -1.976 2.475 H221 QQV 52 QQV H222 H222 H 0 0 N N N -5.351 -12.374 32.075 4.886 -0.237 2.104 H222 QQV 53 # 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 QQV O12 S1 DOUB N N 1 QQV S1 O11 DOUB N N 2 QQV S1 C13 SING N N 3 QQV S1 C4 SING N N 4 QQV C13 C24 SING Y N 5 QQV C13 C25 DOUB Y N 6 QQV C24 C27 DOUB Y N 7 QQV C27 C28 SING Y N 8 QQV C28 C26 DOUB Y N 9 QQV C26 C25 SING Y N 10 QQV C4 C7 SING N N 11 QQV C4 C6 SING N N 12 QQV C7 C5 SING N N 13 QQV C6 C2 SING N N 14 QQV C2 C5 SING N N 15 QQV C2 C3 SING N N 16 QQV C5 C9 SING N N 17 QQV C9 N17 SING N N 18 QQV C9 O16 DOUB N N 19 QQV N17 C21 SING N N 20 QQV C21 C14 SING N N 21 QQV C14 N10 DOUB N N 22 QQV C14 HXT SING N N 23 QQV C3 O15 DOUB N N 24 QQV C3 N8 SING N N 25 QQV N8 C19 SING N N 26 QQV N8 C20 SING N N 27 QQV C19 C23 SING N N 28 QQV C23 O18 SING N N 29 QQV O18 C22 SING N N 30 QQV C22 C20 SING N N 31 QQV C4 H4 SING N N 32 QQV C24 H24 SING N N 33 QQV C25 H25 SING N N 34 QQV C27 H27 SING N N 35 QQV C28 H28 SING N N 36 QQV C26 H26 SING N N 37 QQV C7 H71C SING N N 38 QQV C7 H72C SING N N 39 QQV C6 H61C SING N N 40 QQV C6 H62C SING N N 41 QQV C5 H5 SING N N 42 QQV C2 H2 SING N N 43 QQV N17 H17 SING N N 44 QQV C21 H211 SING N N 45 QQV C21 H212 SING N N 46 QQV N10 H10 SING N N 47 QQV C19 H191 SING N N 48 QQV C19 H192 SING N N 49 QQV C20 H201 SING N N 50 QQV C20 H202 SING N N 51 QQV C23 H231 SING N N 52 QQV C23 H232 SING N N 53 QQV C22 H221 SING N N 54 QQV C22 H222 SING N N 55 # 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 QQV SMILES ACDLabs 12.01 "O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H]" QQV InChI InChI 1.03 "InChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1" QQV InChIKey InChI 1.03 XITNEGQOZBCTJS-AFLVBBNASA-N QQV SMILES_CANONICAL CACTVS 3.385 "N=CCNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3" QQV SMILES CACTVS 3.385 "N=CCNC(=O)[CH]1C[CH](C[CH]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3" QQV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/CNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3" QQV SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)S(=O)(=O)C2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=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 QQV "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,4R)-N-[(2E)-2-iminoethyl]-2-(morpholin-4-ylcarbonyl)-4-(phenylsulfonyl)cyclopentanecarboxamide" QQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QQV "Create component" 2013-06-11 EBI QQV "Initial release" 2013-11-27 RCSB QQV "Modify descriptor" 2014-09-05 RCSB #