data_3UZ # _chem_comp.id 3UZ _chem_comp.name "(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Mandipropamid _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-07 _chem_comp.pdbx_modified_date 2022-10-27 _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 411.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3UZ _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 4WVO _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 3UZ CAC C1 C 0 1 Y N N 1.602 23.809 206.611 -4.090 -0.869 1.401 CAC 3UZ 1 3UZ CAB C2 C 0 1 Y N N 0.383 23.406 206.078 -4.625 -2.141 1.319 CAB 3UZ 2 3UZ CAA C3 C 0 1 Y N N -0.506 22.672 206.855 -5.043 -2.637 0.097 CAA 3UZ 3 3UZ CL1 CL1 CL 0 0 N N N -2.019 22.171 206.194 -5.717 -4.234 -0.006 CL1 3UZ 4 3UZ CAF C4 C 0 1 Y N N -0.177 22.342 208.164 -4.925 -1.861 -1.042 CAF 3UZ 5 3UZ CAE C5 C 0 1 Y N N 1.042 22.745 208.697 -4.390 -0.590 -0.958 CAE 3UZ 6 3UZ CAD C6 C 0 1 Y N N 1.932 23.479 207.920 -3.972 -0.094 0.263 CAD 3UZ 7 3UZ CAH C7 C 0 1 N N S 3.150 23.882 208.453 -3.393 1.295 0.354 CAH 3UZ 8 3UZ OAI O1 O 0 1 N N N 3.165 25.306 208.586 -4.130 2.175 -0.498 OAI 3UZ 9 3UZ CAJ C8 C 0 1 N N N 4.001 25.673 209.686 -4.169 3.528 -0.041 CAJ 3UZ 10 3UZ CAK C9 C 0 1 N N N 3.723 27.062 210.071 -4.949 4.343 -0.987 CAK 3UZ 11 3UZ CAL C10 C 0 1 N N N 3.500 28.169 210.378 -5.571 4.993 -1.742 CAL 3UZ 12 3UZ CAM C11 C 0 1 N N N 4.284 23.445 207.523 -1.951 1.267 -0.080 CAM 3UZ 13 3UZ OAN O2 O 0 1 N N N 4.940 22.431 207.758 -1.606 1.863 -1.079 OAN 3UZ 14 3UZ NAO N1 N 0 1 N N N 4.488 24.241 206.465 -1.043 0.581 0.642 NAO 3UZ 15 3UZ CAP C12 C 0 1 N N N 5.538 23.965 205.473 0.360 0.554 0.220 CAP 3UZ 16 3UZ CAQ C13 C 0 1 N N N 5.148 24.587 204.130 1.173 -0.289 1.205 CAQ 3UZ 17 3UZ CAR C14 C 0 1 Y N N 4.013 23.953 203.638 2.616 -0.317 0.771 CAR 3UZ 18 3UZ CAW C15 C 0 1 Y N N 2.835 24.674 203.471 3.493 0.649 1.230 CAW 3UZ 19 3UZ CAV C16 C 0 1 Y N N 1.711 24.024 202.978 4.819 0.625 0.832 CAV 3UZ 20 3UZ OAX O3 O 0 1 N N N 0.523 24.659 202.786 5.683 1.573 1.283 OAX 3UZ 21 3UZ CAY C17 C 0 1 N N N 0.698 25.726 201.851 5.155 2.565 2.165 CAY 3UZ 22 3UZ CAS C18 C 0 1 Y N N 4.060 22.599 203.314 3.061 -1.310 -0.081 CAS 3UZ 23 3UZ CAT C19 C 0 1 Y N N 2.933 21.952 202.820 4.384 -1.340 -0.482 CAT 3UZ 24 3UZ CAU C20 C 0 1 Y N N 1.759 22.676 202.655 5.266 -0.373 -0.030 CAU 3UZ 25 3UZ OAZ O4 O 0 1 N N N 0.614 22.117 202.178 6.568 -0.400 -0.423 OAZ 3UZ 26 3UZ CBA C21 C 0 1 N N N 0.238 21.017 203.010 6.957 -1.456 -1.304 CBA 3UZ 27 3UZ CBB C22 C 0 1 N N N -0.977 20.391 202.474 8.388 -1.328 -1.621 CBB 3UZ 28 3UZ CBC C23 C 0 1 N N N -1.946 19.892 202.047 9.530 -1.226 -1.874 CBC 3UZ 29 3UZ H1 H1 H 0 1 N N N 2.293 24.379 206.007 -3.767 -0.479 2.355 H1 3UZ 30 3UZ H2 H2 H 0 1 N N N 0.127 23.663 205.061 -4.717 -2.746 2.208 H2 3UZ 31 3UZ H3 H3 H 0 1 N N N -0.868 21.772 208.767 -5.251 -2.248 -1.996 H3 3UZ 32 3UZ H4 H4 H 0 1 N N N 1.298 22.488 209.714 -4.297 0.017 -1.847 H4 3UZ 33 3UZ H5 H5 H 0 1 N N N 3.309 23.416 209.437 -3.457 1.648 1.383 H5 3UZ 34 3UZ H6 H6 H 0 1 N N N 3.797 25.009 210.539 -4.637 3.566 0.942 H6 3UZ 35 3UZ H7 H7 H 0 1 N N N 5.057 25.579 209.392 -3.154 3.919 0.024 H7 3UZ 36 3UZ H8 H8 H 0 1 N N N 3.298 29.172 210.656 -6.127 5.574 -2.417 H8 3UZ 37 3UZ H9 H9 H 0 1 N N N 3.909 25.047 206.346 -1.318 0.104 1.440 H9 3UZ 38 3UZ H10 H10 H 0 1 N N N 5.653 22.878 205.354 0.431 0.117 -0.777 H10 3UZ 39 3UZ H11 H11 H 0 1 N N N 6.489 24.399 205.816 0.753 1.570 0.200 H11 3UZ 40 3UZ H12 H12 H 0 1 N N N 5.975 24.465 203.415 1.101 0.147 2.201 H12 3UZ 41 3UZ H13 H13 H 0 1 N N N 4.939 25.658 204.269 0.780 -1.305 1.224 H13 3UZ 42 3UZ H14 H14 H 0 1 N N N 2.795 25.724 203.721 3.143 1.422 1.899 H14 3UZ 43 3UZ H15 H15 H 0 1 N N N -0.262 26.239 201.696 5.947 3.258 2.449 H15 3UZ 44 3UZ H16 H16 H 0 1 N N N 1.436 26.440 202.244 4.357 3.112 1.662 H16 3UZ 45 3UZ H17 H17 H 0 1 N N N 1.055 25.319 200.893 4.758 2.083 3.059 H17 3UZ 46 3UZ H18 H18 H 0 1 N N N 4.979 22.048 203.448 2.374 -2.065 -0.433 H18 3UZ 47 3UZ H19 H19 H 0 1 N N N 2.970 20.902 202.568 4.729 -2.118 -1.147 H19 3UZ 48 3UZ H20 H20 H 0 1 N N N 1.053 20.278 203.031 6.776 -2.417 -0.822 H20 3UZ 49 3UZ H21 H21 H 0 1 N N N 0.044 21.379 204.031 6.374 -1.396 -2.223 H21 3UZ 50 3UZ H22 H22 H 0 1 N N N -2.823 19.440 201.660 10.552 -1.135 -2.101 H22 3UZ 51 # 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 3UZ CAY OAX SING N N 1 3UZ CBC CBB TRIP N N 2 3UZ OAZ CAU SING N N 3 3UZ OAZ CBA SING N N 4 3UZ CBB CBA SING N N 5 3UZ CAU CAT DOUB Y N 6 3UZ CAU CAV SING Y N 7 3UZ OAX CAV SING N N 8 3UZ CAT CAS SING Y N 9 3UZ CAV CAW DOUB Y N 10 3UZ CAS CAR DOUB Y N 11 3UZ CAW CAR SING Y N 12 3UZ CAR CAQ SING N N 13 3UZ CAQ CAP SING N N 14 3UZ CAP NAO SING N N 15 3UZ CAB CAC DOUB Y N 16 3UZ CAB CAA SING Y N 17 3UZ CL1 CAA SING N N 18 3UZ NAO CAM SING N N 19 3UZ CAC CAD SING Y N 20 3UZ CAA CAF DOUB Y N 21 3UZ CAM OAN DOUB N N 22 3UZ CAM CAH SING N N 23 3UZ CAD CAH SING N N 24 3UZ CAD CAE DOUB Y N 25 3UZ CAF CAE SING Y N 26 3UZ CAH OAI SING N N 27 3UZ OAI CAJ SING N N 28 3UZ CAJ CAK SING N N 29 3UZ CAK CAL TRIP N N 30 3UZ CAC H1 SING N N 31 3UZ CAB H2 SING N N 32 3UZ CAF H3 SING N N 33 3UZ CAE H4 SING N N 34 3UZ CAH H5 SING N N 35 3UZ CAJ H6 SING N N 36 3UZ CAJ H7 SING N N 37 3UZ CAL H8 SING N N 38 3UZ NAO H9 SING N N 39 3UZ CAP H10 SING N N 40 3UZ CAP H11 SING N N 41 3UZ CAQ H12 SING N N 42 3UZ CAQ H13 SING N N 43 3UZ CAW H14 SING N N 44 3UZ CAY H15 SING N N 45 3UZ CAY H16 SING N N 46 3UZ CAY H17 SING N N 47 3UZ CAS H18 SING N N 48 3UZ CAT H19 SING N N 49 3UZ CBA H20 SING N N 50 3UZ CBA H21 SING N N 51 3UZ CBC H22 SING N N 52 # 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 3UZ SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2" 3UZ InChI InChI 1.03 "InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1" 3UZ InChIKey InChI 1.03 KWLVWJPJKJMCSH-QFIPXVFZSA-N 3UZ SMILES_CANONICAL CACTVS 3.385 "COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C" 3UZ SMILES CACTVS 3.385 "COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C" 3UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C" 3UZ SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C" # 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 3UZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide" 3UZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxy-phenyl)ethyl]-2-prop-2-ynoxy-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 3UZ "Create component" 2014-11-07 RCSB 3UZ "Initial release" 2015-02-11 RCSB 3UZ "Modify synonyms" 2022-10-27 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3UZ _pdbx_chem_comp_synonyms.name Mandipropamid _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #