data_PV7 # _chem_comp.id PV7 _chem_comp.name "4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-26 _chem_comp.pdbx_modified_date 2019-11-01 _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 453.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PV7 _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 6U2N _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 PV7 C2 C1 C 0 1 Y N N -6.332 -25.270 25.071 1.897 -0.601 -0.029 C2 PV7 1 PV7 C3 C2 C 0 1 Y N N -5.071 -24.785 25.351 1.341 -1.859 0.153 C3 PV7 2 PV7 C5 C3 C 0 1 Y N N -5.109 -26.046 27.407 3.487 -2.851 -0.227 C5 PV7 3 PV7 C7 C4 C 0 1 N N N -2.720 -23.454 26.124 0.213 -4.292 0.931 C7 PV7 4 PV7 C9 C5 C 0 1 N N N -4.422 -24.476 22.959 -0.358 -1.589 1.934 C9 PV7 5 PV7 C10 C6 C 0 1 N N N -4.934 -22.445 24.330 -0.898 -0.970 -0.423 C10 PV7 6 PV7 C11 C7 C 0 1 N N N -6.432 -22.339 24.219 -2.369 -1.051 -0.105 C11 PV7 7 PV7 C15 C8 C 0 1 Y N N -10.751 -21.931 25.671 -7.048 -0.194 -0.241 C15 PV7 8 PV7 N17 N1 N 0 1 Y N N -8.807 -21.145 26.689 -5.128 -1.128 0.413 N17 PV7 9 PV7 C18 C9 C 0 1 N N N -6.492 -27.479 29.236 6.133 -2.683 -0.763 C18 PV7 10 PV7 C20 C10 C 0 1 Y N N -9.325 -26.106 26.276 2.995 1.849 -0.254 C20 PV7 11 PV7 C21 C11 C 0 1 Y N N -9.201 -25.067 27.170 2.613 2.668 -1.311 C21 PV7 12 PV7 C22 C12 C 0 1 Y N N -10.320 -24.653 27.852 1.812 3.763 -1.081 C22 PV7 13 PV7 C C13 C 0 1 Y N N -6.384 -26.518 27.120 4.047 -1.599 -0.407 C PV7 14 PV7 N N2 N 0 1 N N N -2.929 -23.735 24.681 -0.623 -3.311 0.220 N PV7 15 PV7 O O1 O 0 1 N N N -7.048 -22.607 23.210 -2.764 -1.818 0.747 O PV7 16 PV7 S S1 S 0 1 Y N N -9.526 -22.536 24.639 -5.820 0.583 -1.237 S PV7 17 PV7 C1 C14 C 0 1 Y N N -6.980 -26.128 25.937 3.245 -0.465 -0.308 C1 PV7 18 PV7 C4 C15 C 0 1 Y N N -4.451 -25.197 26.524 2.135 -2.982 0.051 C4 PV7 19 PV7 C6 C16 C 0 1 N N R -4.381 -23.872 24.360 -0.130 -1.952 0.465 C6 PV7 20 PV7 C8 C17 C 0 1 N N N -3.076 -24.709 26.888 1.571 -4.368 0.233 C8 PV7 21 PV7 N12 N3 N 0 1 N N N -6.989 -21.906 25.393 -3.245 -0.270 -0.769 N12 PV7 22 PV7 O13 O2 O 0 1 N N N -7.119 -27.360 27.963 5.374 -1.476 -0.678 O13 PV7 23 PV7 C14 C18 C 0 1 Y N N -8.337 -21.805 25.654 -4.602 -0.345 -0.476 C14 PV7 24 PV7 C16 C19 C 0 1 Y N N -10.181 -21.217 26.701 -6.438 -1.068 0.561 C16 PV7 25 PV7 O19 O3 O 0 1 N N N -8.240 -26.581 25.566 3.785 0.770 -0.485 O19 PV7 26 PV7 C23 C20 C 0 1 Y N N -11.541 -25.269 27.650 1.383 4.052 0.218 C23 PV7 27 PV7 C24 C21 C 0 1 Y N N -11.657 -26.300 26.739 1.770 3.227 1.278 C24 PV7 28 PV7 C25 C22 C 0 1 Y N N -10.544 -26.712 26.044 2.575 2.136 1.040 C25 PV7 29 PV7 C26 C23 C 0 1 N N N -12.710 -24.824 28.436 0.525 5.225 0.470 C26 PV7 30 PV7 O27 O4 O 0 1 N N N -13.810 -25.351 28.150 0.191 5.942 -0.453 O27 PV7 31 PV7 O28 O5 O 0 1 N N N -12.517 -23.983 29.356 0.113 5.502 1.722 O28 PV7 32 PV7 H1 H1 H 0 1 N N N -6.822 -24.972 24.156 1.273 0.277 0.043 H1 PV7 33 PV7 H2 H2 H 0 1 N N N -4.624 -26.342 28.326 4.107 -3.733 -0.303 H2 PV7 34 PV7 H3 H3 H 0 1 N N N -1.668 -23.189 26.306 0.350 -3.975 1.965 H3 PV7 35 PV7 H4 H4 H 0 1 N N N -3.368 -22.624 26.443 -0.266 -5.271 0.908 H4 PV7 36 PV7 H5 H5 H 0 1 N N N -4.023 -25.501 22.989 -1.423 -1.647 2.161 H5 PV7 37 PV7 H6 H6 H 0 1 N N N -5.461 -24.498 22.599 0.187 -2.287 2.569 H6 PV7 38 PV7 H7 H7 H 0 1 N N N -3.811 -23.865 22.278 -0.002 -0.576 2.117 H7 PV7 39 PV7 H8 H8 H 0 1 N N N -4.491 -21.927 23.466 -0.738 -1.226 -1.470 H8 PV7 40 PV7 H9 H9 H 0 1 N N N -4.625 -21.941 25.258 -0.541 0.043 -0.237 H9 PV7 41 PV7 H10 H10 H 0 1 N N N -11.811 -22.086 25.535 -8.109 0.006 -0.272 H10 PV7 42 PV7 H11 H11 H 0 1 N N N -7.088 -28.144 29.878 7.173 -2.444 -0.984 H11 PV7 43 PV7 H12 H12 H 0 1 N N N -5.483 -27.899 29.110 6.076 -3.216 0.186 H12 PV7 44 PV7 H13 H13 H 0 1 N N N -6.420 -26.486 29.704 5.729 -3.311 -1.558 H13 PV7 45 PV7 H14 H14 H 0 1 N N N -8.247 -24.588 27.332 2.946 2.444 -2.314 H14 PV7 46 PV7 H15 H15 H 0 1 N N N -10.245 -23.836 28.555 1.516 4.399 -1.902 H15 PV7 47 PV7 H16 H16 H 0 1 N N N -2.461 -24.586 24.444 -1.591 -3.399 0.489 H16 PV7 48 PV7 H18 H18 H 0 1 N N N -2.343 -25.494 26.651 2.257 -4.961 0.839 H18 PV7 49 PV7 H19 H19 H 0 1 N N N -3.046 -24.493 27.966 1.451 -4.841 -0.742 H19 PV7 50 PV7 H20 H20 H 0 1 N N N -6.362 -21.640 26.125 -2.929 0.343 -1.450 H20 PV7 51 PV7 H21 H21 H 0 1 N N N -10.774 -20.744 27.469 -6.973 -1.675 1.277 H21 PV7 52 PV7 H22 H22 H 0 1 N N N -12.611 -26.778 26.574 1.440 3.447 2.283 H22 PV7 53 PV7 H23 H23 H 0 1 N N N -10.623 -27.508 25.318 2.874 1.498 1.858 H23 PV7 54 PV7 H24 H24 H 0 1 N N N -13.337 -23.808 29.803 -0.448 6.282 1.837 H24 PV7 55 # # 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 PV7 C9 C6 SING N N 1 PV7 O C11 DOUB N N 2 PV7 C11 C10 SING N N 3 PV7 C11 N12 SING N N 4 PV7 C10 C6 SING N N 5 PV7 C6 N SING N N 6 PV7 C6 C3 SING N N 7 PV7 S C14 SING Y N 8 PV7 S C15 SING Y N 9 PV7 N C7 SING N N 10 PV7 C2 C3 DOUB Y N 11 PV7 C2 C1 SING Y N 12 PV7 C3 C4 SING Y N 13 PV7 N12 C14 SING N N 14 PV7 O19 C1 SING N N 15 PV7 O19 C20 SING N N 16 PV7 C14 N17 DOUB Y N 17 PV7 C15 C16 DOUB Y N 18 PV7 C1 C DOUB Y N 19 PV7 C25 C20 DOUB Y N 20 PV7 C25 C24 SING Y N 21 PV7 C7 C8 SING N N 22 PV7 C20 C21 SING Y N 23 PV7 C4 C8 SING N N 24 PV7 C4 C5 DOUB Y N 25 PV7 N17 C16 SING Y N 26 PV7 C24 C23 DOUB Y N 27 PV7 C C5 SING Y N 28 PV7 C O13 SING N N 29 PV7 C21 C22 DOUB Y N 30 PV7 C23 C22 SING Y N 31 PV7 C23 C26 SING N N 32 PV7 O13 C18 SING N N 33 PV7 O27 C26 DOUB N N 34 PV7 C26 O28 SING N N 35 PV7 C2 H1 SING N N 36 PV7 C5 H2 SING N N 37 PV7 C7 H3 SING N N 38 PV7 C7 H4 SING N N 39 PV7 C9 H5 SING N N 40 PV7 C9 H6 SING N N 41 PV7 C9 H7 SING N N 42 PV7 C10 H8 SING N N 43 PV7 C10 H9 SING N N 44 PV7 C15 H10 SING N N 45 PV7 C18 H11 SING N N 46 PV7 C18 H12 SING N N 47 PV7 C18 H13 SING N N 48 PV7 C21 H14 SING N N 49 PV7 C22 H15 SING N N 50 PV7 N H16 SING N N 51 PV7 C8 H18 SING N N 52 PV7 C8 H19 SING N N 53 PV7 N12 H20 SING N N 54 PV7 C16 H21 SING N N 55 PV7 C24 H22 SING N N 56 PV7 C25 H23 SING N N 57 PV7 O28 H24 SING N N 58 # # 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 PV7 SMILES ACDLabs 12.01 "c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O" PV7 InChI InChI 1.03 "InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1" PV7 InChIKey InChI 1.03 CPPVZZXHKAJGRZ-HSZRJFAPSA-N PV7 SMILES_CANONICAL CACTVS 3.385 "COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O" PV7 SMILES CACTVS 3.385 "COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O" PV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4" PV7 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4" # # 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 PV7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid" PV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(1~{R})-6-methoxy-1-methyl-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]benzoic 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 PV7 "Create component" 2019-08-26 RCSB PV7 "Initial release" 2019-11-06 RCSB ##