data_CQH # _chem_comp.id CQH _chem_comp.name "5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-02 _chem_comp.pdbx_modified_date 2018-08-03 _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 479.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQH _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 6F5M _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 CQH C11 C1 C 0 1 N N N 41.093 18.798 165.300 2.916 0.087 -0.563 C11 CQH 1 CQH C02 C2 C 0 1 N N N 39.952 16.756 162.223 7.128 0.177 1.507 C02 CQH 2 CQH C03 C3 C 0 1 N N N 40.489 15.675 163.161 6.109 1.298 1.725 C03 CQH 3 CQH C04 C4 C 0 1 Y N N 41.968 15.901 163.477 5.820 1.977 0.411 C04 CQH 4 CQH C05 C5 C 0 1 Y N N 42.958 15.295 162.723 6.512 3.118 0.054 C05 CQH 5 CQH C06 C6 C 0 1 Y N N 44.291 15.520 163.029 6.248 3.741 -1.151 C06 CQH 6 CQH C07 C7 C 0 1 Y N N 44.633 16.357 164.084 5.289 3.225 -2.004 C07 CQH 7 CQH C08 C8 C 0 1 Y N N 43.639 16.970 164.836 4.593 2.084 -1.653 C08 CQH 8 CQH C09 C9 C 0 1 Y N N 42.308 16.738 164.526 4.860 1.453 -0.445 C09 CQH 9 CQH C13 C10 C 0 1 N N S 39.938 19.415 166.095 2.121 -1.105 -0.096 C13 CQH 10 CQH C01 C11 C 0 1 N N N 38.495 17.122 162.509 7.421 -0.512 2.841 C01 CQH 11 CQH C14 C12 C 0 1 N N N 38.677 19.584 165.249 2.595 -2.356 -0.838 C14 CQH 12 CQH C15 C13 C 0 1 N N N 37.378 19.148 165.920 4.040 -2.667 -0.442 C15 CQH 13 CQH C16 C14 C 0 1 N N N 36.216 20.052 165.495 4.089 -3.072 1.032 C16 CQH 14 CQH C17 C15 C 0 1 N N N 37.475 19.030 167.437 4.568 -3.816 -1.304 C17 CQH 15 CQH C19 C16 C 0 1 N N N 41.395 20.829 167.561 -0.236 -1.562 0.321 C19 CQH 16 CQH C21 C17 C 0 1 Y N N 41.770 22.201 168.135 -1.664 -1.424 -0.034 C21 CQH 17 CQH C22 C18 C 0 1 Y N N 42.964 22.364 168.819 -2.635 -2.126 0.681 C22 CQH 18 CQH C23 C19 C 0 1 Y N N 43.298 23.602 169.351 -3.967 -1.993 0.345 C23 CQH 19 CQH C24 C20 C 0 1 Y N N 42.440 24.681 169.211 -4.340 -1.164 -0.698 C24 CQH 20 CQH C25 C21 C 0 1 N N N 42.860 26.023 169.817 -5.796 -1.023 -1.059 C25 CQH 21 CQH C26 C22 C 0 1 N N N 41.884 27.168 169.526 -6.401 0.112 -0.273 C26 CQH 22 CQH C28 C23 C 0 1 N N N 39.866 28.896 169.716 -7.063 2.043 1.187 C28 CQH 23 CQH C31 C24 C 0 1 N N N 41.951 28.178 168.319 -7.807 0.579 -0.326 C31 CQH 24 CQH C33 C25 C 0 1 Y N N 41.241 24.522 168.532 -3.383 -0.464 -1.410 C33 CQH 25 CQH C34 C26 C 0 1 Y N N 40.909 23.283 167.998 -2.048 -0.585 -1.081 C34 CQH 26 CQH N10 N1 N 0 1 N N N 41.231 17.352 165.280 4.161 0.295 -0.090 N10 CQH 27 CQH N18 N2 N 0 1 N N N 40.305 20.716 166.616 0.700 -0.882 -0.372 N18 CQH 28 CQH N30 N3 N 0 1 N N N 40.683 29.244 168.454 -8.079 1.574 0.449 N30 CQH 29 CQH O12 O1 O 0 1 N N N 41.876 19.477 164.718 2.438 0.857 -1.369 O12 CQH 30 CQH O20 O2 O 0 1 N N N 41.975 19.850 167.894 0.095 -2.290 1.237 O20 CQH 31 CQH O29 O3 O 0 1 N N N 38.897 29.467 170.095 -7.104 2.965 1.975 O29 CQH 32 CQH O32 O4 O -1 1 N N N 42.906 28.186 167.296 -8.731 0.008 -1.123 O32 CQH 33 CQH S27 S1 S 1 1 N N N 40.590 27.585 170.439 -5.652 1.051 0.794 S27 CQH 34 CQH H1 H1 H 0 1 N N N 40.025 16.391 161.188 6.722 -0.550 0.803 H1 CQH 35 CQH H2 H2 H 0 1 N N N 40.570 17.659 162.338 8.049 0.598 1.104 H2 CQH 36 CQH H3 H3 H 0 1 N N N 39.915 15.696 164.099 5.187 0.878 2.128 H3 CQH 37 CQH H4 H4 H 0 1 N N N 40.371 14.692 162.681 6.514 2.026 2.428 H4 CQH 38 CQH H5 H5 H 0 1 N N N 42.693 14.649 161.899 7.262 3.523 0.718 H5 CQH 39 CQH H6 H6 H 0 1 N N N 45.065 15.044 162.446 6.790 4.633 -1.427 H6 CQH 40 CQH H7 H7 H 0 1 N N N 45.673 16.531 164.320 5.084 3.714 -2.944 H7 CQH 41 CQH H8 H8 H 0 1 N N N 43.901 17.622 165.656 3.844 1.682 -2.319 H8 CQH 42 CQH H9 H9 H 0 1 N N N 39.702 18.743 166.933 2.266 -1.241 0.976 H9 CQH 43 CQH H10 H10 H 0 1 N N N 38.167 17.901 161.805 8.147 -1.310 2.685 H10 CQH 44 CQH H11 H11 H 0 1 N N N 37.863 16.230 162.389 7.827 0.216 3.544 H11 CQH 45 CQH H12 H12 H 0 1 N N N 38.407 17.498 163.539 6.500 -0.932 3.243 H12 CQH 46 CQH H13 H13 H 0 1 N N N 38.801 18.990 164.331 1.956 -3.199 -0.573 H13 CQH 47 CQH H14 H14 H 0 1 N N N 38.584 20.648 164.987 2.541 -2.184 -1.913 H14 CQH 48 CQH H15 H15 H 0 1 N N N 37.149 18.142 165.539 4.657 -1.783 -0.597 H15 CQH 49 CQH H16 H16 H 0 1 N N N 35.292 19.719 165.990 5.126 -3.225 1.333 H16 CQH 50 CQH H17 H17 H 0 1 N N N 36.434 21.090 165.785 3.647 -2.283 1.641 H17 CQH 51 CQH H18 H18 H 0 1 N N N 36.088 19.996 164.404 3.529 -3.997 1.174 H18 CQH 52 CQH H19 H19 H 0 1 N N N 36.503 18.713 167.844 4.533 -3.527 -2.355 H19 CQH 53 CQH H20 H20 H 0 1 N N N 38.242 18.286 167.698 5.598 -4.037 -1.023 H20 CQH 54 CQH H21 H21 H 0 1 N N N 37.750 20.006 167.864 3.951 -4.700 -1.149 H21 CQH 55 CQH H22 H22 H 0 1 N N N 43.636 21.527 168.938 -2.345 -2.774 1.496 H22 CQH 56 CQH H23 H23 H 0 1 N N N 44.233 23.725 169.878 -4.719 -2.536 0.898 H23 CQH 57 CQH H24 H24 H 0 1 N N N 42.937 25.902 170.908 -5.888 -0.815 -2.125 H24 CQH 58 CQH H25 H25 H 0 1 N N N 43.844 26.295 169.408 -6.321 -1.949 -0.823 H25 CQH 59 CQH H26 H26 H 0 1 N N N 40.568 25.359 168.419 -3.681 0.181 -2.223 H26 CQH 60 CQH H27 H27 H 0 1 N N N 39.974 23.160 167.472 -1.302 -0.035 -1.635 H27 CQH 61 CQH H28 H28 H 0 1 N N N 40.584 16.780 165.785 4.571 -0.359 0.497 H28 CQH 62 CQH H29 H29 H 0 1 N N N 39.807 21.533 166.324 0.431 -0.246 -1.053 H29 CQH 63 # 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 CQH C02 C01 SING N N 1 CQH C02 C03 SING N N 2 CQH C05 C06 DOUB Y N 3 CQH C05 C04 SING Y N 4 CQH C06 C07 SING Y N 5 CQH C03 C04 SING N N 6 CQH C04 C09 DOUB Y N 7 CQH C07 C08 DOUB Y N 8 CQH C09 C08 SING Y N 9 CQH C09 N10 SING N N 10 CQH O12 C11 DOUB N N 11 CQH C14 C15 SING N N 12 CQH C14 C13 SING N N 13 CQH N10 C11 SING N N 14 CQH C11 C13 SING N N 15 CQH C16 C15 SING N N 16 CQH C15 C17 SING N N 17 CQH C13 N18 SING N N 18 CQH N18 C19 SING N N 19 CQH O32 C31 SING N N 20 CQH C19 O20 DOUB N N 21 CQH C19 C21 SING N N 22 CQH C34 C21 DOUB Y N 23 CQH C34 C33 SING Y N 24 CQH C21 C22 SING Y N 25 CQH C31 N30 DOUB N N 26 CQH C31 C26 SING N N 27 CQH N30 C28 SING N N 28 CQH C33 C24 DOUB Y N 29 CQH C22 C23 DOUB Y N 30 CQH C24 C23 SING Y N 31 CQH C24 C25 SING N N 32 CQH C26 C25 SING N N 33 CQH C26 S27 DOUB N N 34 CQH C28 O29 DOUB N N 35 CQH C28 S27 SING N N 36 CQH C02 H1 SING N N 37 CQH C02 H2 SING N N 38 CQH C03 H3 SING N N 39 CQH C03 H4 SING N N 40 CQH C05 H5 SING N N 41 CQH C06 H6 SING N N 42 CQH C07 H7 SING N N 43 CQH C08 H8 SING N N 44 CQH C13 H9 SING N N 45 CQH C01 H10 SING N N 46 CQH C01 H11 SING N N 47 CQH C01 H12 SING N N 48 CQH C14 H13 SING N N 49 CQH C14 H14 SING N N 50 CQH C15 H15 SING N N 51 CQH C16 H16 SING N N 52 CQH C16 H17 SING N N 53 CQH C16 H18 SING N N 54 CQH C17 H19 SING N N 55 CQH C17 H20 SING N N 56 CQH C17 H21 SING N N 57 CQH C22 H22 SING N N 58 CQH C23 H23 SING N N 59 CQH C25 H24 SING N N 60 CQH C25 H25 SING N N 61 CQH C33 H26 SING N N 62 CQH C34 H27 SING N N 63 CQH N10 H28 SING N N 64 CQH N18 H29 SING N N 65 # 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 CQH InChI InChI 1.03 "InChI=1S/C26H29N3O4S/c1-4-7-18-8-5-6-9-20(18)27-24(31)21(14-16(2)3)28-23(30)19-12-10-17(11-13-19)15-22-25(32)29-26(33)34-22/h5-6,8-13,16,21H,4,7,14-15H2,1-3H3,(H2-,27,28,29,30,31,32,33)/t21-/m0/s1" CQH InChIKey InChI 1.03 NWLPQCZZJXMUOM-NRFANRHFSA-N CQH SMILES_CANONICAL CACTVS 3.385 "CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2" CQH SMILES CACTVS 3.385 "CCCc1ccccc1NC(=O)[CH](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2" CQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)CC3=[S+]C(=O)N=C3[O-]" CQH SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1ccccc1NC(=O)C(CC(C)C)NC(=O)c2ccc(cc2)CC3=[S+]C(=O)N=C3[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 CQH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQH "Create component" 2017-12-02 EBI CQH "Other modification" 2017-12-02 EBI CQH "Other modification" 2017-12-06 EBI CQH "Other modification" 2017-12-09 EBI CQH "Initial release" 2018-08-08 RCSB #