data_QY4 # _chem_comp.id QY4 _chem_comp.name "N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-14 _chem_comp.pdbx_modified_date 2020-06-05 _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 481.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QY4 _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 6VIF _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 QY4 C10 C1 C 0 1 N N S -19.566 11.158 -12.652 0.108 0.924 -0.494 C10 QY4 1 QY4 C13 C2 C 0 1 N N N -21.444 12.741 -12.891 -1.596 -0.115 0.723 C13 QY4 2 QY4 C15 C3 C 0 1 N N N -23.991 12.748 -12.916 -3.791 -1.234 0.444 C15 QY4 3 QY4 C17 C4 C 0 1 N N N -25.261 10.533 -12.874 -6.006 -2.357 0.175 C17 QY4 4 QY4 C20 C5 C 0 1 N N N -20.375 12.168 -11.923 -1.311 0.975 0.032 C20 QY4 5 QY4 C21 C6 C 0 1 Y N N -20.211 12.550 -10.452 -2.251 2.092 -0.197 C21 QY4 6 QY4 C22 C7 C 0 1 Y N N -20.867 11.828 -9.467 -2.750 2.338 -1.477 C22 QY4 7 QY4 C24 C8 C 0 1 Y N N -19.913 13.248 -7.784 -4.011 4.187 -0.626 C24 QY4 8 QY4 C26 C9 C 0 1 Y N N -19.406 13.623 -10.100 -2.648 2.903 0.867 C26 QY4 9 QY4 C01 C10 C 0 1 N N N -19.700 7.942 -13.836 2.677 2.175 -2.127 C01 QY4 10 QY4 C03 C11 C 0 1 Y N N -18.135 7.946 -11.893 3.155 1.909 0.291 C03 QY4 11 QY4 C04 C12 C 0 1 Y N N -17.365 8.649 -10.979 4.488 1.663 -0.016 C04 QY4 12 QY4 C05 C13 C 0 1 Y N N -16.323 8.023 -10.313 5.402 1.462 0.999 C05 QY4 13 QY4 C06 C14 C 0 1 Y N N -16.051 6.686 -10.552 4.993 1.505 2.319 C06 QY4 14 QY4 C07 C15 C 0 1 Y N N -16.821 5.976 -11.460 3.667 1.749 2.628 C07 QY4 15 QY4 C08 C16 C 0 1 Y N N -17.861 6.605 -12.127 2.747 1.951 1.618 C08 QY4 16 QY4 C09 C17 C 0 1 N N N -19.920 9.762 -12.078 0.808 2.282 -0.414 C09 QY4 17 QY4 C11 C18 C 0 1 N N R -19.938 11.341 -14.175 0.809 -0.158 0.371 C11 QY4 18 QY4 C12 C19 C 0 1 N N N -21.221 12.170 -14.224 -0.383 -1.054 0.768 C12 QY4 19 QY4 C14 C20 C 0 1 N N N -22.718 13.480 -12.463 -2.924 -0.390 1.380 C14 QY4 20 QY4 C16 C21 C 0 1 N N N -24.138 11.373 -12.256 -5.139 -1.513 1.111 C16 QY4 21 QY4 C18 C22 C 0 1 N N N -26.647 11.129 -12.628 -7.355 -2.636 0.841 C18 QY4 22 QY4 C19 C23 C 0 1 N N N -27.766 10.222 -13.148 -8.222 -3.481 -0.095 C19 QY4 23 QY4 C23 C24 C 0 1 Y N N -20.718 12.176 -8.134 -3.626 3.383 -1.684 C23 QY4 24 QY4 C25 C25 C 0 1 Y N N -19.257 13.971 -8.768 -3.525 3.945 0.647 C25 QY4 25 QY4 C27 C26 C 0 1 N N S -18.857 11.941 -14.782 1.744 -0.903 -0.592 C27 QY4 26 QY4 C33 C27 C 0 1 N N N -17.783 12.333 -13.610 1.113 -0.780 -1.987 C33 QY4 27 QY4 C34 C28 C 0 1 N N N -18.029 11.488 -12.566 0.084 0.362 -1.924 C34 QY4 28 QY4 N02 N1 N 0 1 N N N -19.241 8.574 -12.610 2.228 2.118 -0.733 N02 QY4 29 QY4 N28 N2 N 0 1 N N N -19.270 13.143 -15.512 1.844 -2.313 -0.207 N28 QY4 30 QY4 N30 N3 N 0 1 N N N -20.920 12.397 -17.637 4.379 -2.424 0.611 N30 QY4 31 QY4 O31 O1 O 0 1 N N N -18.295 12.357 -17.819 3.057 -4.442 0.088 O31 QY4 32 QY4 O32 O2 O 0 1 N N N -19.255 14.410 -17.814 3.712 -2.852 -1.727 O32 QY4 33 QY4 S29 S1 S 0 1 N N N -19.414 13.083 -17.214 3.273 -3.126 -0.403 S29 QY4 34 QY4 H2 H2 H 0 1 N N N -24.865 13.362 -12.652 -3.952 -0.693 -0.489 H2 QY4 35 QY4 H3 H3 H 0 1 N N N -23.953 12.614 -14.007 -3.287 -2.178 0.235 H3 QY4 36 QY4 H4 H4 H 0 1 N N N -25.229 9.525 -12.435 -6.167 -1.817 -0.758 H4 QY4 37 QY4 H5 H5 H 0 1 N N N -25.094 10.466 -13.959 -5.503 -3.301 -0.035 H5 QY4 38 QY4 H7 H7 H 0 1 N N N -21.495 10.993 -9.739 -2.450 1.712 -2.304 H7 QY4 39 QY4 H8 H8 H 0 1 N N N -19.797 13.520 -6.745 -4.698 5.004 -0.793 H8 QY4 40 QY4 H9 H9 H 0 1 N N N -18.895 14.188 -10.866 -2.269 2.715 1.861 H9 QY4 41 QY4 H10 H10 H 0 1 N N N -19.063 7.074 -14.063 3.012 3.185 -2.360 H10 QY4 42 QY4 H11 H11 H 0 1 N N N -20.741 7.610 -13.710 3.501 1.476 -2.272 H11 QY4 43 QY4 H12 H12 H 0 1 N N N -19.644 8.664 -14.664 1.851 1.905 -2.785 H12 QY4 44 QY4 H13 H13 H 0 1 N N N -17.578 9.690 -10.785 4.808 1.629 -1.047 H13 QY4 45 QY4 H14 H14 H 0 1 N N N -15.723 8.578 -9.607 6.438 1.271 0.762 H14 QY4 46 QY4 H15 H15 H 0 1 N N N -15.240 6.198 -10.032 5.710 1.346 3.111 H15 QY4 47 QY4 H16 H16 H 0 1 N N N -16.611 4.933 -11.648 3.351 1.781 3.660 H16 QY4 48 QY4 H17 H17 H 0 1 N N N -18.461 6.049 -12.832 1.712 2.142 1.860 H17 QY4 49 QY4 H18 H18 H 0 1 N N N -19.710 9.796 -10.999 0.352 2.968 -1.127 H18 QY4 50 QY4 H19 H19 H 0 1 N N N -20.998 9.614 -12.237 0.706 2.684 0.594 H19 QY4 51 QY4 H20 H20 H 0 1 N N N -20.136 10.348 -14.606 1.334 0.256 1.232 H20 QY4 52 QY4 H21 H21 H 0 1 N N N -21.115 12.978 -14.963 -0.242 -1.452 1.772 H21 QY4 53 QY4 H22 H22 H 0 1 N N N -22.070 11.528 -14.502 -0.505 -1.865 0.050 H22 QY4 54 QY4 H23 H23 H 0 1 N N N -22.710 14.486 -12.907 -2.763 -0.931 2.313 H23 QY4 55 QY4 H24 H24 H 0 1 N N N -22.728 13.563 -11.366 -3.428 0.554 1.589 H24 QY4 56 QY4 H25 H25 H 0 1 N N N -23.189 10.827 -12.367 -4.979 -2.054 2.043 H25 QY4 57 QY4 H26 H26 H 0 1 N N N -24.355 11.518 -11.187 -5.643 -0.569 1.320 H26 QY4 58 QY4 H27 H27 H 0 1 N N N -26.711 12.100 -13.140 -7.194 -3.177 1.774 H27 QY4 59 QY4 H28 H28 H 0 1 N N N -26.783 11.275 -11.546 -7.859 -1.693 1.051 H28 QY4 60 QY4 H29 H29 H 0 1 N N N -28.741 10.691 -12.949 -8.382 -2.940 -1.028 H29 QY4 61 QY4 H30 H30 H 0 1 N N N -27.644 10.074 -14.231 -7.718 -4.424 -0.304 H30 QY4 62 QY4 H31 H31 H 0 1 N N N -27.716 9.249 -12.637 -9.182 -3.679 0.380 H31 QY4 63 QY4 H32 H32 H 0 1 N N N -21.229 11.612 -7.368 -4.013 3.574 -2.674 H32 QY4 64 QY4 H33 H33 H 0 1 N N N -18.629 14.806 -8.496 -3.833 4.573 1.470 H33 QY4 65 QY4 H34 H34 H 0 1 N N N -18.356 11.245 -15.470 2.732 -0.442 -0.586 H34 QY4 66 QY4 H35 H35 H 0 1 N N N -16.754 12.197 -13.975 1.885 -0.557 -2.724 H35 QY4 67 QY4 H36 H36 H 0 1 N N N -17.926 13.378 -13.296 0.606 -1.709 -2.247 H36 QY4 68 QY4 H37 H37 H 0 1 N N N -17.432 10.570 -12.665 -0.915 -0.004 -2.161 H37 QY4 69 QY4 H38 H38 H 0 1 N N N -17.793 11.978 -11.610 0.371 1.140 -2.632 H38 QY4 70 QY4 H39 H39 H 0 1 N N N -18.601 13.856 -15.301 1.072 -2.770 0.162 H39 QY4 71 QY4 H40 H40 H 0 1 N N N -21.657 12.918 -17.207 5.288 -2.760 0.644 H40 QY4 72 QY4 H41 H41 H 0 1 N N N -21.030 12.422 -18.631 4.117 -1.677 1.171 H41 QY4 73 # # 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 QY4 O31 S29 DOUB N N 1 QY4 O32 S29 DOUB N N 2 QY4 N30 S29 SING N N 3 QY4 S29 N28 SING N N 4 QY4 N28 C27 SING N N 5 QY4 C27 C11 SING N N 6 QY4 C27 C33 SING N N 7 QY4 C12 C11 SING N N 8 QY4 C12 C13 SING N N 9 QY4 C11 C10 SING N N 10 QY4 C01 N02 SING N N 11 QY4 C33 C34 SING N N 12 QY4 C19 C18 SING N N 13 QY4 C15 C14 SING N N 14 QY4 C15 C16 SING N N 15 QY4 C13 C14 SING N N 16 QY4 C13 C20 DOUB N N 17 QY4 C17 C18 SING N N 18 QY4 C17 C16 SING N N 19 QY4 C10 C34 SING N N 20 QY4 C10 C09 SING N N 21 QY4 C10 C20 SING N N 22 QY4 N02 C09 SING N N 23 QY4 N02 C03 SING N N 24 QY4 C08 C03 DOUB Y N 25 QY4 C08 C07 SING Y N 26 QY4 C20 C21 SING N N 27 QY4 C03 C04 SING Y N 28 QY4 C07 C06 DOUB Y N 29 QY4 C04 C05 DOUB Y N 30 QY4 C06 C05 SING Y N 31 QY4 C21 C26 DOUB Y N 32 QY4 C21 C22 SING Y N 33 QY4 C26 C25 SING Y N 34 QY4 C22 C23 DOUB Y N 35 QY4 C25 C24 DOUB Y N 36 QY4 C23 C24 SING Y N 37 QY4 C15 H2 SING N N 38 QY4 C15 H3 SING N N 39 QY4 C17 H4 SING N N 40 QY4 C17 H5 SING N N 41 QY4 C22 H7 SING N N 42 QY4 C24 H8 SING N N 43 QY4 C26 H9 SING N N 44 QY4 C01 H10 SING N N 45 QY4 C01 H11 SING N N 46 QY4 C01 H12 SING N N 47 QY4 C04 H13 SING N N 48 QY4 C05 H14 SING N N 49 QY4 C06 H15 SING N N 50 QY4 C07 H16 SING N N 51 QY4 C08 H17 SING N N 52 QY4 C09 H18 SING N N 53 QY4 C09 H19 SING N N 54 QY4 C11 H20 SING N N 55 QY4 C12 H21 SING N N 56 QY4 C12 H22 SING N N 57 QY4 C14 H23 SING N N 58 QY4 C14 H24 SING N N 59 QY4 C16 H25 SING N N 60 QY4 C16 H26 SING N N 61 QY4 C18 H27 SING N N 62 QY4 C18 H28 SING N N 63 QY4 C19 H29 SING N N 64 QY4 C19 H30 SING N N 65 QY4 C19 H31 SING N N 66 QY4 C23 H32 SING N N 67 QY4 C25 H33 SING N N 68 QY4 C27 H34 SING N N 69 QY4 C33 H35 SING N N 70 QY4 C33 H36 SING N N 71 QY4 C34 H37 SING N N 72 QY4 C34 H38 SING N N 73 QY4 N28 H39 SING N N 74 QY4 N30 H40 SING N N 75 QY4 N30 H41 SING N N 76 # # 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 QY4 SMILES ACDLabs 12.01 "C21(CCC(C1CC(CCCCCC)=C2c3ccccc3)NS(N)(=O)=O)CN(C)c4ccccc4" QY4 InChI InChI 1.03 "InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1" QY4 InChIKey InChI 1.03 HMKCOKHJISOEPL-NSVAZKTRSA-N QY4 SMILES_CANONICAL CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)CN(C)c4ccccc4" QY4 SMILES CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)CN(C)c4ccccc4" QY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4" QY4 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4" # # 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 QY4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide" QY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},3~{a}~{R},6~{a}~{S})-5-hexyl-6~{a}-[[methyl(phenyl)amino]methyl]-6-phenyl-3-(sulfamoylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pentalene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QY4 "Create component" 2020-01-14 RCSB QY4 "Initial release" 2020-06-10 RCSB ##