data_Q4Y # _chem_comp.id Q4Y _chem_comp.name "(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _chem_comp.pdbx_modified_date 2019-11-29 _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 539.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q4Y _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 6UDU _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 Q4Y C9 C1 C 0 1 N N N 9.353 1.546 96.829 2.633 -1.694 -1.063 C9 Q4Y 1 Q4Y C8 C2 C 0 1 N N N 10.829 1.578 97.273 3.263 -2.619 -0.016 C8 Q4Y 2 Q4Y C7 C3 C 0 1 N N N 11.677 2.351 96.278 4.775 -2.425 -0.037 C7 Q4Y 3 Q4Y C4 C4 C 0 1 Y N N 11.034 3.688 95.965 5.138 -0.965 0.003 C4 Q4Y 4 Q4Y C3 C5 C 0 1 Y N N 11.872 4.643 95.406 6.454 -0.636 0.301 C3 Q4Y 5 Q4Y C2 C6 C 0 1 Y N N 11.402 5.898 95.066 6.855 0.684 0.349 C2 Q4Y 6 Q4Y CL1 CL1 CL 0 0 N N N 12.494 7.046 94.389 8.503 1.082 0.719 CL1 Q4Y 7 Q4Y C1 C7 C 0 1 Y N N 10.080 6.244 95.308 5.937 1.689 0.100 C1 Q4Y 8 Q4Y C6 C8 C 0 1 Y N N 9.239 5.289 95.870 4.628 1.364 -0.193 C6 Q4Y 9 Q4Y C5 C9 C 0 1 Y N N 9.694 4.009 96.198 4.225 0.037 -0.245 C5 Q4Y 10 Q4Y C10 C10 C 0 1 N N S 8.723 2.969 96.817 2.786 -0.251 -0.580 C10 Q4Y 11 Q4Y C14 C11 C 0 1 N N N 8.395 3.354 98.245 1.916 -0.045 0.664 C14 Q4Y 12 Q4Y C11 C12 C 0 1 N N N 7.393 2.937 96.015 2.311 0.706 -1.677 C11 Q4Y 13 Q4Y O1 O1 O 0 1 N N N 6.416 3.911 96.502 1.031 0.278 -2.146 O1 Q4Y 14 Q4Y C12 C13 C 0 1 Y N N 5.587 3.380 97.442 -0.067 0.701 -1.466 C12 Q4Y 15 Q4Y C15 C14 C 0 1 Y N N 4.221 3.587 97.196 -0.965 1.556 -2.079 C15 Q4Y 16 Q4Y C16 C15 C 0 1 Y N N 3.267 3.077 98.078 -2.100 1.984 -1.417 C16 Q4Y 17 Q4Y C17 C16 C 0 1 Y N N 3.677 2.365 99.211 -2.340 1.554 -0.124 C17 Q4Y 18 Q4Y C18 C17 C 0 1 Y N N 5.044 2.166 99.432 -1.435 0.711 0.502 C18 Q4Y 19 Q4Y C13 C18 C 0 1 Y N N 6.015 2.663 98.548 -0.287 0.270 -0.152 C13 Q4Y 20 Q4Y N1 N1 N 0 1 N N R 7.312 2.524 98.815 0.603 -0.569 0.462 N1 Q4Y 21 Q4Y C21 C19 C 0 1 N N N 7.764 1.766 100.004 0.188 -1.806 1.037 C21 Q4Y 22 Q4Y C30 C20 C 0 1 N N N 7.728 2.661 101.255 -1.179 -2.245 0.509 C30 Q4Y 23 Q4Y C25 C21 C 0 1 N N N 8.036 1.803 102.495 -1.262 -3.773 0.516 C25 Q4Y 24 Q4Y C26 C22 C 0 1 N N N 7.443 2.426 103.762 -2.666 -4.203 0.947 C26 Q4Y 25 Q4Y C27 C23 C 0 1 N N N 6.082 2.164 103.866 -3.680 -3.648 -0.020 C27 Q4Y 26 Q4Y C29 C24 C 0 1 N N N 5.170 3.175 104.163 -4.605 -2.821 0.401 C29 Q4Y 27 Q4Y C28 C25 C 0 1 N N N 3.806 2.864 104.239 -5.619 -2.271 -0.568 C28 Q4Y 28 Q4Y N2 N2 N 0 1 N N N 3.041 3.767 103.358 -5.816 -0.832 -0.293 N2 Q4Y 29 Q4Y C24 C26 C 0 1 N N N 2.685 5.134 103.768 -7.148 -0.255 -0.092 C24 Q4Y 30 Q4Y C23 C27 C 0 1 N N N 2.616 3.408 102.123 -4.683 -0.072 -0.238 C23 Q4Y 31 Q4Y O5 O2 O 0 1 N N N 1.957 4.147 101.385 -3.588 -0.591 -0.296 O5 Q4Y 32 Q4Y C22 C28 C 0 1 N N N 2.959 1.985 101.665 -4.820 1.423 -0.104 C22 Q4Y 33 Q4Y C19 C29 C 0 1 N N R 2.657 1.715 100.197 -3.584 1.992 0.601 C19 Q4Y 34 Q4Y C20 C30 C 0 1 N N N 2.742 0.179 99.954 -3.658 3.497 0.606 C20 Q4Y 35 Q4Y O4 O3 O 0 1 N N N 1.982 -0.299 99.086 -4.297 4.074 -0.242 O4 Q4Y 36 Q4Y O3 O4 O 0 1 N N N 3.595 -0.495 100.593 -3.014 4.198 1.553 O3 Q4Y 37 Q4Y O2 O5 O 0 1 N N N 1.309 2.127 99.896 -3.543 1.514 1.947 O2 Q4Y 38 Q4Y H1 H1 H 0 1 N N N 8.785 0.911 97.525 3.144 -1.818 -2.018 H1 Q4Y 39 Q4Y H2 H2 H 0 1 N N N 9.295 1.122 95.816 1.576 -1.934 -1.178 H2 Q4Y 40 Q4Y H3 H3 H 0 1 N N N 11.206 0.547 97.344 2.875 -2.371 0.972 H3 Q4Y 41 Q4Y H4 H4 H 0 1 N N N 10.898 2.062 98.258 3.023 -3.656 -0.253 H4 Q4Y 42 Q4Y H5 H5 H 0 1 N N N 11.770 1.767 95.350 5.211 -2.925 0.828 H5 Q4Y 43 Q4Y H6 H6 H 0 1 N N N 12.676 2.520 96.707 5.180 -2.867 -0.947 H6 Q4Y 44 Q4Y H7 H7 H 0 1 N N N 12.910 4.401 95.233 7.170 -1.420 0.498 H7 Q4Y 45 Q4Y H8 H8 H 0 1 N N N 9.713 7.231 95.066 6.243 2.724 0.136 H8 Q4Y 46 Q4Y H9 H9 H 0 1 N N N 8.206 5.544 96.058 3.912 2.149 -0.385 H9 Q4Y 47 Q4Y H10 H10 H 0 1 N N N 9.298 3.230 98.861 2.377 -0.551 1.512 H10 Q4Y 48 Q4Y H11 H11 H 0 1 N N N 8.080 4.408 98.264 1.846 1.022 0.879 H11 Q4Y 49 Q4Y H12 H12 H 0 1 N N N 6.957 1.930 96.097 2.232 1.715 -1.273 H12 Q4Y 50 Q4Y H13 H13 H 0 1 N N N 7.613 3.157 94.960 3.023 0.698 -2.503 H13 Q4Y 51 Q4Y H14 H14 H 0 1 N N N 3.908 4.141 96.324 -0.776 1.893 -3.088 H14 Q4Y 52 Q4Y H15 H15 H 0 1 N N N 2.215 3.231 97.887 -2.795 2.651 -1.905 H15 Q4Y 53 Q4Y H16 H16 H 0 1 N N N 5.361 1.616 100.306 -1.624 0.390 1.515 H16 Q4Y 54 Q4Y H17 H17 H 0 1 N N N 7.101 0.902 100.157 0.924 -2.573 0.800 H17 Q4Y 55 Q4Y H18 H18 H 0 1 N N N 8.793 1.414 99.840 0.131 -1.693 2.120 H18 Q4Y 56 Q4Y H19 H19 H 0 1 N N N 8.482 3.457 101.161 -1.963 -1.836 1.146 H19 Q4Y 57 Q4Y H20 H20 H 0 1 N N N 6.730 3.112 101.357 -1.310 -1.879 -0.509 H20 Q4Y 58 Q4Y H21 H21 H 0 1 N N N 7.606 0.801 102.353 -1.056 -4.153 -0.485 H21 Q4Y 59 Q4Y H22 H22 H 0 1 N N N 9.127 1.721 102.612 -0.528 -4.174 1.215 H22 Q4Y 60 Q4Y H23 H23 H 0 1 N N N 7.956 2.008 104.641 -2.727 -5.291 0.953 H23 Q4Y 61 Q4Y H24 H24 H 0 1 N N N 7.597 3.515 103.731 -2.871 -3.822 1.947 H24 Q4Y 62 Q4Y H25 H25 H 0 1 N N N 5.724 1.157 103.714 -3.644 -3.933 -1.061 H25 Q4Y 63 Q4Y H26 H26 H 0 1 N N N 5.510 4.186 104.333 -4.641 -2.536 1.441 H26 Q4Y 64 Q4Y H27 H27 H 0 1 N N N 3.460 2.985 105.276 -5.256 -2.401 -1.588 H27 Q4Y 65 Q4Y H28 H28 H 0 1 N N N 3.650 1.823 103.920 -6.564 -2.799 -0.446 H28 Q4Y 66 Q4Y H29 H29 H 0 1 N N N 3.073 5.327 104.779 -7.404 -0.294 0.966 H29 Q4Y 67 Q4Y H30 H30 H 0 1 N N N 3.125 5.854 103.063 -7.149 0.782 -0.428 H30 Q4Y 68 Q4Y H31 H31 H 0 1 N N N 1.590 5.243 103.769 -7.880 -0.824 -0.665 H31 Q4Y 69 Q4Y H32 H32 H 0 1 N N N 2.378 1.277 102.273 -4.910 1.868 -1.095 H32 Q4Y 70 Q4Y H33 H33 H 0 1 N N N 4.033 1.817 101.833 -5.711 1.654 0.480 H33 Q4Y 71 Q4Y H34 H34 H 0 1 N N N 3.561 -1.401 100.309 -3.091 5.161 1.515 H34 Q4Y 72 Q4Y H35 H35 H 0 1 N N N 1.128 2.955 100.324 -2.787 1.837 2.456 H35 Q4Y 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 Q4Y CL1 C2 SING N N 1 Q4Y C2 C1 DOUB Y N 2 Q4Y C2 C3 SING Y N 3 Q4Y C1 C6 SING Y N 4 Q4Y C3 C4 DOUB Y N 5 Q4Y C6 C5 DOUB Y N 6 Q4Y C4 C5 SING Y N 7 Q4Y C4 C7 SING N N 8 Q4Y C11 O1 SING N N 9 Q4Y C11 C10 SING N N 10 Q4Y C5 C10 SING N N 11 Q4Y C7 C8 SING N N 12 Q4Y O1 C12 SING N N 13 Q4Y C10 C9 SING N N 14 Q4Y C10 C14 SING N N 15 Q4Y C9 C8 SING N N 16 Q4Y C15 C12 DOUB Y N 17 Q4Y C15 C16 SING Y N 18 Q4Y C12 C13 SING Y N 19 Q4Y C16 C17 DOUB Y N 20 Q4Y C14 N1 SING N N 21 Q4Y C13 N1 SING N N 22 Q4Y C13 C18 DOUB Y N 23 Q4Y N1 C21 SING N N 24 Q4Y O4 C20 DOUB N N 25 Q4Y C17 C18 SING Y N 26 Q4Y C17 C19 SING N N 27 Q4Y O2 C19 SING N N 28 Q4Y C20 C19 SING N N 29 Q4Y C20 O3 SING N N 30 Q4Y C21 C30 SING N N 31 Q4Y C19 C22 SING N N 32 Q4Y C30 C25 SING N N 33 Q4Y O5 C23 DOUB N N 34 Q4Y C22 C23 SING N N 35 Q4Y C23 N2 SING N N 36 Q4Y C25 C26 SING N N 37 Q4Y N2 C24 SING N N 38 Q4Y N2 C28 SING N N 39 Q4Y C26 C27 SING N N 40 Q4Y C27 C29 DOUB N E 41 Q4Y C29 C28 SING N N 42 Q4Y C9 H1 SING N N 43 Q4Y C9 H2 SING N N 44 Q4Y C8 H3 SING N N 45 Q4Y C8 H4 SING N N 46 Q4Y C7 H5 SING N N 47 Q4Y C7 H6 SING N N 48 Q4Y C3 H7 SING N N 49 Q4Y C1 H8 SING N N 50 Q4Y C6 H9 SING N N 51 Q4Y C14 H10 SING N N 52 Q4Y C14 H11 SING N N 53 Q4Y C11 H12 SING N N 54 Q4Y C11 H13 SING N N 55 Q4Y C15 H14 SING N N 56 Q4Y C16 H15 SING N N 57 Q4Y C18 H16 SING N N 58 Q4Y C21 H17 SING N N 59 Q4Y C21 H18 SING N N 60 Q4Y C30 H19 SING N N 61 Q4Y C30 H20 SING N N 62 Q4Y C25 H21 SING N N 63 Q4Y C25 H22 SING N N 64 Q4Y C26 H23 SING N N 65 Q4Y C26 H24 SING N N 66 Q4Y C27 H25 SING N N 67 Q4Y C29 H26 SING N N 68 Q4Y C28 H27 SING N N 69 Q4Y C28 H28 SING N N 70 Q4Y C24 H29 SING N N 71 Q4Y C24 H30 SING N N 72 Q4Y C24 H31 SING N N 73 Q4Y C22 H32 SING N N 74 Q4Y C22 H33 SING N N 75 Q4Y O3 H34 SING N N 76 Q4Y O2 H35 SING N N 77 # # 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 Q4Y SMILES ACDLabs 12.01 "C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O" Q4Y InChI InChI 1.03 "InChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/m0/s1" Q4Y InChIKey InChI 1.03 YDILMFFNALPZSF-FHJBEINISA-N Q4Y SMILES_CANONICAL CACTVS 3.385 "CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O" Q4Y SMILES CACTVS 3.385 "CN1CC=CCCCC[N]2C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](O)(CC1=O)C(O)=O" Q4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](CC1=O)(C(=O)O)O" Q4Y SMILES "OpenEye OEToolkits" 2.0.7 "CN1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)C(CC1=O)(C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id Q4Y _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q4Y "Create component" 2019-09-23 RCSB Q4Y "Initial release" 2019-12-04 RCSB ##