data_O5Y # _chem_comp.id O5Y _chem_comp.name "2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 Br N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-12 _chem_comp.pdbx_modified_date 2019-08-23 _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 553.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O5Y _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 6P8Y _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 O5Y C01 C1 C 0 1 N N N -3.141 -10.193 -10.729 -9.413 1.522 -2.510 C01 O5Y 1 O5Y C02 C2 C 0 1 N N N -3.966 -10.717 -9.555 -8.498 0.866 -1.474 C02 O5Y 2 O5Y C03 C3 C 0 1 N N N -3.993 -9.755 -8.352 -7.943 1.921 -0.553 C03 O5Y 3 O5Y O04 O1 O 0 1 N N N -3.027 -9.563 -7.689 -8.249 3.084 -0.709 O04 O5Y 4 O5Y N05 N1 N 0 1 N N N -5.224 -9.067 -8.007 -7.105 1.573 0.444 N05 O5Y 5 O5Y C06 C4 C 0 1 N N N -5.619 -8.095 -6.948 -6.380 2.277 1.512 C06 O5Y 6 O5Y C07 C5 C 0 1 N N N -6.944 -7.934 -7.598 -5.338 1.151 1.472 C07 O5Y 7 O5Y C08 C6 C 0 1 N N N -6.612 -9.023 -8.554 -6.521 0.321 0.947 C08 O5Y 8 O5Y N09 N2 N 0 1 N N N -8.051 -8.332 -6.728 -4.265 1.359 0.497 N09 O5Y 9 O5Y C10 C7 C 0 1 N N N -8.239 -7.774 -5.383 -3.066 0.770 0.678 C10 O5Y 10 O5Y O11 O2 O 0 1 N N N -7.495 -6.966 -4.935 -2.876 0.068 1.648 O11 O5Y 11 O5Y C12 C8 C 0 1 N N N -9.439 -8.272 -4.567 -1.962 0.984 -0.325 C12 O5Y 12 O5Y N13 N3 N 0 1 Y N N -9.612 -7.484 -3.350 -0.770 0.243 0.095 N13 O5Y 13 O5Y C14 C9 C 0 1 Y N N -10.412 -6.434 -3.255 0.254 0.768 0.810 C14 O5Y 14 O5Y C15 C10 C 0 1 Y N N -10.330 -5.922 -1.958 1.200 -0.189 1.031 C15 O5Y 15 O5Y C16 C11 C 0 1 N N N -11.117 -4.698 -1.414 2.462 -0.024 1.765 C16 O5Y 16 O5Y O17 O3 O 0 1 N N N -11.323 -4.618 -0.247 2.823 -0.878 2.554 O17 O5Y 17 O5Y N18 N4 N 0 1 N N N -11.630 -3.659 -2.309 3.220 1.072 1.566 N18 O5Y 18 O5Y C19 C12 C 0 1 N N N -11.402 -3.723 -3.773 4.534 1.223 2.213 C19 O5Y 19 O5Y C20 C13 C 0 1 N N N -11.637 -2.455 -4.570 5.597 1.246 1.116 C20 O5Y 20 O5Y C21 C14 C 0 1 Y N N -12.912 -1.748 -4.141 5.205 2.189 0.009 C21 O5Y 21 O5Y C22 C15 C 0 1 Y N N -13.705 -1.064 -5.114 6.214 2.653 -0.834 C22 O5Y 22 O5Y O23 O4 O 0 1 N N N -13.288 -1.075 -6.461 7.498 2.258 -0.630 O23 O5Y 23 O5Y C24 C16 C 0 1 N N N -13.819 -0.098 -7.317 8.485 2.770 -1.527 C24 O5Y 24 O5Y C25 C17 C 0 1 Y N N -14.871 -0.418 -4.697 5.918 3.515 -1.876 C25 O5Y 25 O5Y C26 C18 C 0 1 Y N N -15.253 -0.432 -3.352 4.612 3.916 -2.084 C26 O5Y 26 O5Y C27 C19 C 0 1 Y N N -14.473 -1.101 -2.406 3.614 3.458 -1.249 C27 O5Y 27 O5Y C28 C20 C 0 1 Y N N -13.280 -1.766 -2.833 3.908 2.599 -0.198 C28 O5Y 28 O5Y C29 C21 C 0 1 N N N -12.402 -2.504 -1.775 2.771 2.161 0.691 C29 O5Y 29 O5Y C30 C22 C 0 1 Y N N -9.416 -6.765 -1.255 0.708 -1.421 0.388 C30 O5Y 30 O5Y C31 C23 C 0 1 Y N N -8.909 -6.790 0.067 1.208 -2.714 0.265 C31 O5Y 31 O5Y C32 C24 C 0 1 Y N N -7.989 -7.777 0.450 0.480 -3.665 -0.419 C32 O5Y 32 O5Y BR33 BR1 BR 0 0 N N N -7.304 -7.807 2.265 1.154 -5.423 -0.589 BR33 O5Y 33 O5Y C34 C25 C 0 1 Y N N -7.559 -8.745 -0.470 -0.745 -3.337 -0.983 C34 O5Y 34 O5Y C35 C26 C 0 1 Y N N -8.053 -8.723 -1.772 -1.251 -2.060 -0.869 C35 O5Y 35 O5Y C36 C27 C 0 1 Y N N -8.990 -7.720 -2.162 -0.535 -1.089 -0.177 C36 O5Y 36 O5Y H1 H1 H 0 1 N N N -3.164 -10.925 -11.550 -8.843 2.248 -3.090 H1 O5Y 37 O5Y H2 H2 H 0 1 N N N -3.564 -9.239 -11.077 -9.814 0.759 -3.176 H2 O5Y 38 O5Y H3 H3 H 0 1 N N N -2.101 -10.037 -10.406 -10.233 2.028 -2.000 H3 O5Y 39 O5Y H4 H4 H 0 1 N N N -4.999 -10.877 -9.898 -9.067 0.140 -0.894 H4 O5Y 40 O5Y H5 H5 H 0 1 N N N -3.537 -11.675 -9.226 -7.677 0.360 -1.984 H5 O5Y 41 O5Y H6 H6 H 0 1 N N N -5.663 -8.525 -5.936 -5.984 3.245 1.203 H6 O5Y 42 O5Y H7 H7 H 0 1 N N N -5.012 -7.178 -6.930 -6.931 2.327 2.451 H7 O5Y 43 O5Y H8 H8 H 0 1 N N N -7.083 -6.954 -8.078 -4.975 0.843 2.453 H8 O5Y 44 O5Y H9 H9 H 0 1 N N N -6.670 -8.727 -9.612 -7.109 -0.146 1.738 H9 O5Y 45 O5Y H10 H10 H 0 1 N N N -7.186 -9.948 -8.400 -6.246 -0.378 0.157 H10 O5Y 46 O5Y H11 H11 H 0 1 N N N -8.705 -9.011 -7.062 -4.417 1.921 -0.279 H11 O5Y 47 O5Y H12 H12 H 0 1 N N N -10.349 -8.190 -5.180 -2.286 0.628 -1.303 H12 O5Y 48 O5Y H13 H13 H 0 1 N N N -9.275 -9.325 -4.293 -1.727 2.047 -0.385 H13 O5Y 49 O5Y H14 H14 H 0 1 N N N -11.027 -6.038 -4.050 0.312 1.790 1.153 H14 O5Y 50 O5Y H15 H15 H 0 1 N N N -12.071 -4.496 -4.178 4.564 2.156 2.775 H15 O5Y 51 O5Y H16 H16 H 0 1 N N N -10.356 -4.024 -3.932 4.713 0.382 2.883 H16 O5Y 52 O5Y H17 H17 H 0 1 N N N -11.715 -2.714 -5.636 6.546 1.570 1.543 H17 O5Y 53 O5Y H18 H18 H 0 1 N N N -10.785 -1.776 -4.419 5.713 0.242 0.707 H18 O5Y 54 O5Y H19 H19 H 0 1 N N N -13.405 -0.231 -8.327 9.465 2.377 -1.253 H19 O5Y 55 O5Y H20 H20 H 0 1 N N N -14.914 -0.198 -7.353 8.243 2.465 -2.546 H20 O5Y 56 O5Y H21 H21 H 0 1 N N N -13.554 0.901 -6.941 8.501 3.858 -1.467 H21 O5Y 57 O5Y H22 H22 H 0 1 N N N -15.484 0.098 -5.421 6.705 3.872 -2.523 H22 O5Y 58 O5Y H23 H23 H 0 1 N N N -16.155 0.076 -3.043 4.374 4.585 -2.897 H23 O5Y 59 O5Y H24 H24 H 0 1 N N N -14.766 -1.116 -1.367 2.593 3.772 -1.413 H24 O5Y 60 O5Y H25 H25 H 0 1 N N N -11.689 -1.779 -1.355 1.945 1.811 0.072 H25 O5Y 61 O5Y H26 H26 H 0 1 N N N -13.063 -2.873 -0.977 2.438 3.001 1.300 H26 O5Y 62 O5Y H27 H27 H 0 1 N N N -9.231 -6.047 0.782 2.161 -2.971 0.702 H27 O5Y 63 O5Y H28 H28 H 0 1 N N N -6.850 -9.502 -0.171 -1.306 -4.089 -1.517 H28 O5Y 64 O5Y H29 H29 H 0 1 N N N -7.727 -9.465 -2.486 -2.205 -1.815 -1.312 H29 O5Y 65 # # 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 O5Y C01 C02 SING N N 1 O5Y C02 C03 SING N N 2 O5Y C08 N05 SING N N 3 O5Y C08 C07 SING N N 4 O5Y C03 N05 SING N N 5 O5Y C03 O04 DOUB N N 6 O5Y N05 C06 SING N N 7 O5Y C07 C06 SING N N 8 O5Y C07 N09 SING N N 9 O5Y C24 O23 SING N N 10 O5Y N09 C10 SING N N 11 O5Y O23 C22 SING N N 12 O5Y C10 O11 DOUB N N 13 O5Y C10 C12 SING N N 14 O5Y C22 C25 DOUB Y N 15 O5Y C22 C21 SING Y N 16 O5Y C25 C26 SING Y N 17 O5Y C20 C21 SING N N 18 O5Y C20 C19 SING N N 19 O5Y C12 N13 SING N N 20 O5Y C21 C28 DOUB Y N 21 O5Y C19 N18 SING N N 22 O5Y C26 C27 DOUB Y N 23 O5Y N13 C14 SING Y N 24 O5Y N13 C36 SING Y N 25 O5Y C14 C15 DOUB Y N 26 O5Y C28 C27 SING Y N 27 O5Y C28 C29 SING N N 28 O5Y N18 C29 SING N N 29 O5Y N18 C16 SING N N 30 O5Y C36 C35 DOUB Y N 31 O5Y C36 C30 SING Y N 32 O5Y C15 C16 SING N N 33 O5Y C15 C30 SING Y N 34 O5Y C35 C34 SING Y N 35 O5Y C16 O17 DOUB N N 36 O5Y C30 C31 DOUB Y N 37 O5Y C34 C32 DOUB Y N 38 O5Y C31 C32 SING Y N 39 O5Y C32 BR33 SING N N 40 O5Y C01 H1 SING N N 41 O5Y C01 H2 SING N N 42 O5Y C01 H3 SING N N 43 O5Y C02 H4 SING N N 44 O5Y C02 H5 SING N N 45 O5Y C06 H6 SING N N 46 O5Y C06 H7 SING N N 47 O5Y C07 H8 SING N N 48 O5Y C08 H9 SING N N 49 O5Y C08 H10 SING N N 50 O5Y N09 H11 SING N N 51 O5Y C12 H12 SING N N 52 O5Y C12 H13 SING N N 53 O5Y C14 H14 SING N N 54 O5Y C19 H15 SING N N 55 O5Y C19 H16 SING N N 56 O5Y C20 H17 SING N N 57 O5Y C20 H18 SING N N 58 O5Y C24 H19 SING N N 59 O5Y C24 H20 SING N N 60 O5Y C24 H21 SING N N 61 O5Y C25 H22 SING N N 62 O5Y C26 H23 SING N N 63 O5Y C27 H24 SING N N 64 O5Y C29 H25 SING N N 65 O5Y C29 H26 SING N N 66 O5Y C31 H27 SING N N 67 O5Y C34 H28 SING N N 68 O5Y C35 H29 SING N N 69 # # 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 O5Y SMILES ACDLabs 12.01 "CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O" O5Y InChI InChI 1.03 "InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)" O5Y InChIKey InChI 1.03 ZVWBSEHSMCJHSP-UHFFFAOYSA-N O5Y SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25" O5Y SMILES CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25" O5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4" O5Y SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4" # # 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 O5Y "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide" O5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-bromanyl-3-[(5-methoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)carbonyl]indol-1-yl]-~{N}-(1-propanoylazetidin-3-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O5Y "Create component" 2019-06-12 RCSB O5Y "Initial release" 2019-08-28 RCSB ##