data_CQC # _chem_comp.id CQC _chem_comp.name "5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2020-03-06 _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 375.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQC _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 6JX9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CQC C10 C1 C 0 1 N N N 3.477 -2.928 82.591 -3.225 -1.196 -0.000 C10 CQC 1 CQC C15 C2 C 0 1 N N N -3.651 -1.652 85.716 4.126 -0.670 -1.219 C15 CQC 2 CQC C21 C3 C 0 1 N N N 7.598 -5.698 82.499 -6.350 2.692 0.058 C21 CQC 3 CQC C22 C4 C 0 1 N N N 4.007 -4.183 85.614 -1.568 1.412 0.863 C22 CQC 4 CQC C24 C5 C 0 1 Y N N -5.314 -3.607 85.050 4.512 1.775 -0.850 C24 CQC 5 CQC C26 C6 C 0 1 Y N N -6.239 -3.801 82.579 5.699 2.575 1.069 C26 CQC 6 CQC C28 C7 C 0 1 Y N N -4.586 -1.832 83.234 5.354 0.225 0.769 C28 CQC 7 CQC C01 C8 C 0 1 Y N N 2.401 -2.348 83.501 -1.773 -1.416 0.113 C01 CQC 8 CQC C02 C9 C 0 1 Y N N 2.727 -1.266 84.531 -1.275 -2.320 1.056 C02 CQC 9 CQC C03 C10 C 0 1 Y N N 1.616 -0.689 85.410 0.087 -2.531 1.168 C03 CQC 10 CQC C04 C11 C 0 1 Y N N 0.168 -1.207 85.233 0.964 -1.845 0.342 C04 CQC 11 CQC C05 C12 C 0 1 Y N N -0.125 -2.237 84.235 0.469 -0.931 -0.613 C05 CQC 12 CQC C06 C13 C 0 1 Y N N 0.973 -2.838 83.339 -0.893 -0.723 -0.729 C06 CQC 13 CQC C07 C14 C 0 1 N N N -1.144 -0.859 85.927 2.436 -1.826 0.192 C07 CQC 14 CQC C09 C15 C 0 1 N N N -1.612 -2.555 84.274 1.656 -0.390 -1.308 C09 CQC 15 CQC C11 C16 C 0 1 N N N 4.596 -3.852 83.079 -3.748 0.089 0.129 C11 CQC 16 CQC C16 C17 C 0 1 N N N 5.601 -4.299 82.266 -5.136 0.516 -0.090 C16 CQC 17 CQC C19 C18 C 0 1 N N N 4.827 -4.363 84.339 -3.032 1.310 0.520 C19 CQC 18 CQC C23 C19 C 0 1 Y N N -4.519 -2.358 84.670 4.679 0.475 -0.411 C23 CQC 19 CQC C25 C20 C 0 1 Y N N -6.176 -4.324 84.011 5.024 2.825 -0.111 C25 CQC 20 CQC C27 C21 C 0 1 Y N N -5.434 -2.563 82.196 5.862 1.275 1.511 C27 CQC 21 CQC N08 N1 N 0 1 N N N -2.242 -1.691 85.329 2.757 -0.959 -0.784 N08 CQC 22 CQC N17 N2 N 0 1 N N N 6.418 -5.043 82.994 -5.160 1.842 0.155 N17 CQC 23 CQC N18 N3 N 0 1 N N N 5.933 -5.095 84.287 -3.888 2.285 0.516 N18 CQC 24 CQC O12 O1 O 0 1 N N N 3.456 -2.590 81.448 -4.048 -2.238 -0.235 O12 CQC 25 CQC O13 O2 O 0 1 N N N -2.124 -3.360 83.570 1.640 0.430 -2.204 O13 CQC 26 CQC O14 O3 O 0 1 N N N -1.256 -0.053 86.790 3.223 -2.484 0.842 O14 CQC 27 CQC O20 O4 O 0 1 N N N 5.775 -4.021 80.901 -6.075 -0.186 -0.424 O20 CQC 28 CQC H1 H1 H 0 1 N N N -3.972 -0.604 85.804 4.122 -0.401 -2.276 H1 CQC 29 CQC H2 H2 H 0 1 N N N -3.773 -2.156 86.686 4.747 -1.553 -1.072 H2 CQC 30 CQC H3 H3 H 0 1 N N N 8.074 -6.262 83.315 -6.858 2.717 1.022 H3 CQC 31 CQC H4 H4 H 0 1 N N N 7.321 -6.389 81.689 -6.052 3.702 -0.222 H4 CQC 32 CQC H5 H5 H 0 1 N N N 8.301 -4.945 82.114 -7.024 2.289 -0.698 H5 CQC 33 CQC H6 H6 H 0 1 N N N 4.478 -4.742 86.436 -0.988 1.530 -0.052 H6 CQC 34 CQC H7 H7 H 0 1 N N N 3.964 -3.115 85.875 -1.406 2.274 1.509 H7 CQC 35 CQC H8 H8 H 0 1 N N N 2.987 -4.561 85.450 -1.252 0.506 1.379 H8 CQC 36 CQC H9 H9 H 0 1 N N N -5.266 -3.986 86.060 3.985 1.970 -1.772 H9 CQC 37 CQC H10 H10 H 0 1 N N N -6.849 -4.303 81.842 6.100 3.395 1.647 H10 CQC 38 CQC H11 H11 H 0 1 N N N -4.035 -0.946 82.956 5.484 -0.791 1.112 H11 CQC 39 CQC H12 H12 H 0 1 N N N 3.741 -0.909 84.638 -1.957 -2.855 1.700 H12 CQC 40 CQC H13 H13 H 0 1 N N N 1.839 0.070 86.145 0.467 -3.230 1.898 H13 CQC 41 CQC H14 H14 H 0 1 N N N 0.732 -3.595 82.608 -1.276 -0.027 -1.461 H14 CQC 42 CQC H16 H16 H 0 1 N N N -6.741 -5.201 84.291 4.898 3.841 -0.456 H16 CQC 43 CQC H17 H17 H 0 1 N N N -5.464 -2.200 81.179 6.389 1.080 2.433 H17 CQC 44 CQC H15 H15 H 0 1 N N N 4.198 -2.968 80.992 -3.639 -3.111 -0.317 H15 CQC 45 # # 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 CQC O20 C16 DOUB N N 1 CQC O12 C10 SING N N 2 CQC C27 C26 DOUB Y N 3 CQC C27 C28 SING Y N 4 CQC C16 N17 SING N N 5 CQC C16 C11 SING N N 6 CQC C21 N17 SING N N 7 CQC C26 C25 SING Y N 8 CQC C10 C11 DOUB N Z 9 CQC C10 C01 SING N N 10 CQC N17 N18 SING N N 11 CQC C11 C19 SING N N 12 CQC C28 C23 DOUB Y N 13 CQC C06 C01 DOUB Y N 14 CQC C06 C05 SING Y N 15 CQC C01 C02 SING Y N 16 CQC O13 C09 DOUB N N 17 CQC C25 C24 DOUB Y N 18 CQC C05 C09 SING N N 19 CQC C05 C04 DOUB Y N 20 CQC C09 N08 SING N N 21 CQC N18 C19 DOUB N N 22 CQC C19 C22 SING N N 23 CQC C02 C03 DOUB Y N 24 CQC C23 C24 SING Y N 25 CQC C23 C15 SING N N 26 CQC C04 C03 SING Y N 27 CQC C04 C07 SING N N 28 CQC N08 C15 SING N N 29 CQC N08 C07 SING N N 30 CQC C07 O14 DOUB N N 31 CQC C15 H1 SING N N 32 CQC C15 H2 SING N N 33 CQC C21 H3 SING N N 34 CQC C21 H4 SING N N 35 CQC C21 H5 SING N N 36 CQC C22 H6 SING N N 37 CQC C22 H7 SING N N 38 CQC C22 H8 SING N N 39 CQC C24 H9 SING N N 40 CQC C26 H10 SING N N 41 CQC C28 H11 SING N N 42 CQC C02 H12 SING N N 43 CQC C03 H13 SING N N 44 CQC C06 H14 SING N N 45 CQC C25 H16 SING N N 46 CQC C27 H17 SING N N 47 CQC O12 H15 SING N N 48 # # 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 CQC InChI InChI 1.03 "InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17-" CQC InChIKey InChI 1.03 ZWUMMDOCWXLHBD-ZCXUNETKSA-N CQC SMILES_CANONICAL CACTVS 3.385 "CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O" CQC SMILES CACTVS 3.385 "CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O" CQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC\1=NN(C(=O)/C1=C(/c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C" CQC SMILES "OpenEye OEToolkits" 2.0.7 "CC1=NN(C(=O)C1=C(c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O)C" # _pdbx_chem_comp_identifier.comp_id CQC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQC "Create component" 2019-05-10 PDBJ CQC "Modify model coordinates code" 2019-06-18 PDBJ CQC "Initial release" 2020-03-11 RCSB ##