data_O5V # _chem_comp.id O5V _chem_comp.name "2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Br N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-12 _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 512.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O5V _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 6P8X _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 O5V C01 C1 C 0 1 N N N 2.315 72.053 -27.975 10.285 0.106 0.708 C01 O5V 1 O5V C02 C2 C 0 1 N N N 2.003 72.042 -29.535 9.063 -0.729 1.097 C02 O5V 2 O5V C03 C3 C 0 1 N N N 0.537 72.470 -29.696 8.289 -1.094 -0.144 C03 O5V 3 O5V O04 O1 O 0 1 N N N -0.342 71.751 -29.453 8.676 -0.723 -1.231 O04 O5V 4 O5V N05 N1 N 0 1 N N N 0.197 73.781 -30.171 7.166 -1.834 -0.044 N05 O5V 5 O5V C06 C4 C 0 1 N N N -1.051 74.524 -30.483 6.169 -2.377 -0.979 C06 O5V 6 O5V C07 C5 C 0 1 N N N -0.249 75.687 -30.946 5.149 -2.329 0.167 C07 O5V 7 O5V C08 C6 C 0 1 N N N 0.966 74.980 -30.529 6.403 -2.458 1.047 C08 O5V 8 O5V N09 N2 N 0 1 N N N -0.040 75.883 -32.355 4.449 -1.050 0.301 N09 O5V 9 O5V C10 C7 C 0 1 N N N -0.888 76.667 -33.186 3.133 -0.968 0.019 C10 O5V 10 O5V O11 O2 O 0 1 N N N -1.842 77.178 -32.746 2.529 -1.954 -0.346 O11 O5V 11 O5V C12 C8 C 0 1 N N N -0.479 76.750 -34.645 2.413 0.349 0.157 C12 O5V 12 O5V O13 O3 O 0 1 N N N -0.995 77.885 -35.260 1.039 0.179 -0.196 O13 O5V 13 O5V C14 C9 C 0 1 Y N N -2.277 77.696 -35.766 0.245 1.277 -0.125 C14 O5V 14 O5V C15 C10 C 0 1 Y N N -2.966 76.519 -35.516 0.775 2.495 0.276 C15 O5V 15 O5V C16 C11 C 0 1 Y N N -4.240 76.341 -36.018 -0.034 3.611 0.349 C16 O5V 16 O5V C17 C12 C 0 1 Y N N -4.823 77.352 -36.767 -1.379 3.525 0.022 C17 O5V 17 O5V BR18 BR1 BR 0 0 N N N -6.613 77.148 -37.477 -2.473 5.064 0.126 BR18 O5V 18 O5V C19 C13 C 0 1 Y N N -4.134 78.527 -36.999 -1.921 2.323 -0.380 C19 O5V 19 O5V C20 C14 C 0 1 Y N N -2.862 78.691 -36.517 -1.112 1.187 -0.463 C20 O5V 20 O5V C21 C15 C 0 1 N N N -2.115 79.992 -36.764 -1.686 -0.103 -0.891 C21 O5V 21 O5V O22 O4 O 0 1 N N N -1.621 80.225 -37.800 -1.096 -0.791 -1.702 O22 O5V 22 O5V N23 N3 N 0 1 N N N -2.044 80.929 -35.671 -2.863 -0.518 -0.384 N23 O5V 23 O5V C24 C16 C 0 1 N N N -1.403 82.229 -35.634 -3.750 0.225 0.520 C24 O5V 24 O5V C25 C17 C 0 1 N N N -2.073 82.940 -34.437 -4.939 -0.655 0.803 C25 O5V 25 O5V C26 C18 C 0 1 N N N -2.503 81.997 -33.610 -4.812 -1.801 0.159 C26 O5V 26 O5V C27 C19 C 0 1 N N N -2.630 80.711 -34.358 -3.528 -1.806 -0.627 C27 O5V 27 O5V C28 C20 C 0 1 Y N N -2.997 82.218 -32.184 -5.788 -2.911 0.199 C28 O5V 28 O5V C29 C21 C 0 1 Y N N -3.567 81.176 -31.484 -5.435 -4.133 0.772 C29 O5V 29 O5V C30 C22 C 0 1 Y N N -4.010 81.373 -30.195 -6.351 -5.165 0.806 C30 O5V 30 O5V C31 C23 C 0 1 Y N N -3.883 82.604 -29.603 -7.615 -4.990 0.274 C31 O5V 31 O5V C32 C24 C 0 1 Y N N -3.316 83.645 -30.302 -7.971 -3.780 -0.295 C32 O5V 32 O5V C33 C25 C 0 1 Y N N -2.875 83.449 -31.592 -7.068 -2.738 -0.330 C33 O5V 33 O5V H1 H1 H 0 1 N N N 3.360 71.752 -27.807 9.958 1.015 0.203 H1 O5V 34 O5V H2 H2 H 0 1 N N N 2.157 73.066 -27.577 10.845 0.370 1.605 H2 O5V 35 O5V H3 H3 H 0 1 N N N 1.643 71.349 -27.462 10.922 -0.472 0.038 H3 O5V 36 O5V H4 H4 H 0 1 N N N 2.150 71.031 -29.944 9.391 -1.639 1.601 H4 O5V 37 O5V H5 H5 H 0 1 N N N 2.664 72.749 -30.059 8.426 -0.152 1.766 H5 O5V 38 O5V H6 H6 H 0 1 N N N -1.679 74.734 -29.605 5.931 -1.701 -1.800 H6 O5V 39 O5V H7 H7 H 0 1 N N N -1.664 74.060 -31.270 6.397 -3.388 -1.317 H7 O5V 40 O5V H8 H8 H 0 1 N N N -0.445 76.610 -30.381 4.485 -3.193 0.206 H8 O5V 41 O5V H9 H9 H 0 1 N N N 1.685 74.817 -31.345 6.689 -3.490 1.247 H9 O5V 42 O5V H10 H10 H 0 1 N N N 1.479 75.448 -29.676 6.363 -1.849 1.950 H10 O5V 43 O5V H11 H11 H 0 1 N N N 0.751 75.441 -32.777 4.932 -0.261 0.593 H11 O5V 44 O5V H12 H12 H 0 1 N N N -0.852 75.859 -35.171 2.483 0.694 1.188 H12 O5V 45 O5V H13 H13 H 0 1 N N N 0.619 76.779 -34.706 2.871 1.084 -0.505 H13 O5V 46 O5V H14 H14 H 0 1 N N N -2.505 75.740 -34.927 1.821 2.569 0.533 H14 O5V 47 O5V H15 H15 H 0 1 N N N -4.777 75.423 -35.829 0.383 4.557 0.662 H15 O5V 48 O5V H16 H16 H 0 1 N N N -4.601 79.321 -37.563 -2.969 2.260 -0.633 H16 O5V 49 O5V H17 H17 H 0 1 N N N -0.320 82.127 -35.472 -3.227 0.451 1.449 H17 O5V 50 O5V H18 H18 H 0 1 N N N -1.584 82.781 -36.568 -4.078 1.148 0.043 H18 O5V 51 O5V H19 H19 H 0 1 N N N -2.173 84.007 -34.300 -5.771 -0.389 1.438 H19 O5V 52 O5V H22 H22 H 0 1 N N N -3.690 80.434 -34.458 -3.742 -1.918 -1.690 H22 O5V 53 O5V H23 H23 H 0 1 N N N -2.090 79.911 -33.830 -2.891 -2.622 -0.287 H23 O5V 54 O5V H24 H24 H 0 1 N N N -3.666 80.205 -31.947 -4.448 -4.272 1.187 H24 O5V 55 O5V H25 H25 H 0 1 N N N -4.459 80.556 -29.649 -6.079 -6.112 1.249 H25 O5V 56 O5V H26 H26 H 0 1 N N N -4.227 82.756 -28.591 -8.328 -5.800 0.303 H26 O5V 57 O5V H27 H27 H 0 1 N N N -3.217 84.616 -29.839 -8.960 -3.650 -0.709 H27 O5V 58 O5V H28 H28 H 0 1 N N N -2.432 84.268 -32.139 -7.348 -1.793 -0.770 H28 O5V 59 # # 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 O5V O22 C21 DOUB N N 1 O5V BR18 C17 SING N N 2 O5V C19 C17 DOUB Y N 3 O5V C19 C20 SING Y N 4 O5V C17 C16 SING Y N 5 O5V C21 C20 SING N N 6 O5V C21 N23 SING N N 7 O5V C20 C14 DOUB Y N 8 O5V C16 C15 DOUB Y N 9 O5V C14 C15 SING Y N 10 O5V C14 O13 SING N N 11 O5V N23 C24 SING N N 12 O5V N23 C27 SING N N 13 O5V C24 C25 SING N N 14 O5V O13 C12 SING N N 15 O5V C12 C10 SING N N 16 O5V C25 C26 DOUB N N 17 O5V C27 C26 SING N N 18 O5V C26 C28 SING N N 19 O5V C10 O11 DOUB N N 20 O5V C10 N09 SING N N 21 O5V N09 C07 SING N N 22 O5V C28 C33 DOUB Y N 23 O5V C28 C29 SING Y N 24 O5V C33 C32 SING Y N 25 O5V C29 C30 DOUB Y N 26 O5V C07 C08 SING N N 27 O5V C07 C06 SING N N 28 O5V C08 N05 SING N N 29 O5V C06 N05 SING N N 30 O5V C32 C31 DOUB Y N 31 O5V C30 C31 SING Y N 32 O5V N05 C03 SING N N 33 O5V C03 C02 SING N N 34 O5V C03 O04 DOUB N N 35 O5V C02 C01 SING N N 36 O5V C01 H1 SING N N 37 O5V C01 H2 SING N N 38 O5V C01 H3 SING N N 39 O5V C02 H4 SING N N 40 O5V C02 H5 SING N N 41 O5V C06 H6 SING N N 42 O5V C06 H7 SING N N 43 O5V C07 H8 SING N N 44 O5V C08 H9 SING N N 45 O5V C08 H10 SING N N 46 O5V N09 H11 SING N N 47 O5V C12 H12 SING N N 48 O5V C12 H13 SING N N 49 O5V C15 H14 SING N N 50 O5V C16 H15 SING N N 51 O5V C19 H16 SING N N 52 O5V C24 H17 SING N N 53 O5V C24 H18 SING N N 54 O5V C25 H19 SING N N 55 O5V C27 H22 SING N N 56 O5V C27 H23 SING N N 57 O5V C29 H24 SING N N 58 O5V C30 H25 SING N N 59 O5V C31 H26 SING N N 60 O5V C32 H27 SING N N 61 O5V C33 H28 SING N N 62 # # 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 O5V SMILES ACDLabs 12.01 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O" O5V InChI InChI 1.03 "InChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)" O5V InChIKey InChI 1.03 BREYPSKQQKWWJF-UHFFFAOYSA-N O5V SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4" O5V SMILES CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4" O5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3CC=C(C3)c4ccccc4)Br" O5V SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3CC=C(C3)c4ccccc4)Br" # # 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 O5V "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide" O5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-bromanyl-2-[(3-phenyl-2,5-dihydropyrrol-1-yl)carbonyl]phenoxy]-~{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 O5V "Create component" 2019-06-12 RCSB O5V "Modify formula" 2019-06-12 RCSB O5V "Initial release" 2019-08-28 RCSB ##