data_PVM # _chem_comp.id PVM _chem_comp.name "2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-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 "C38 H35 F N8 O7 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 766.797 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVM _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 6U36 _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 PVM N N1 N 0 1 N N N 87.934 -44.149 22.665 4.459 3.269 -0.327 N PVM 1 PVM C C1 C 0 1 N N N 89.236 -43.687 22.103 3.589 4.051 0.566 C PVM 2 PVM O O1 O 0 1 N N N 90.600 -49.308 19.965 -0.215 -0.637 1.410 O PVM 3 PVM C1 C2 C 0 1 N N R 87.897 -45.537 23.222 4.668 1.924 0.218 C1 PVM 4 PVM C10 C3 C 0 1 N N N 88.808 -46.642 25.362 6.754 1.712 -1.107 C10 PVM 5 PVM C13 C4 C 0 1 Y N N 90.765 -47.980 25.950 8.823 1.723 -2.265 C13 PVM 6 PVM C14 C5 C 0 1 Y N N 91.242 -50.210 26.709 10.883 3.052 -2.497 C14 PVM 7 PVM C15 C6 C 0 1 Y N N 92.324 -49.367 26.618 10.816 1.944 -3.239 C15 PVM 8 PVM C17 C7 C 0 1 N N N 88.485 -45.385 24.629 5.421 1.075 -0.809 C17 PVM 9 PVM C18 C8 C 0 1 N N N 86.430 -45.910 23.271 5.499 2.023 1.498 C18 PVM 10 PVM C19 C9 C 0 1 Y N N 90.023 -50.786 22.567 3.294 -2.764 1.146 C19 PVM 11 PVM C2 C10 C 0 1 Y N N 88.634 -46.519 22.351 3.348 1.270 0.531 C2 PVM 12 PVM C20 C11 C 0 1 Y N N 91.219 -50.173 22.898 4.118 -2.740 2.268 C20 PVM 13 PVM C21 C12 C 0 1 Y N N 92.218 -50.895 23.506 5.317 -3.414 2.259 C21 PVM 14 PVM C22 C13 C 0 1 Y N N 92.027 -52.231 23.788 5.709 -4.126 1.121 C22 PVM 15 PVM C23 C14 C 0 1 Y N N 90.828 -52.828 23.447 4.878 -4.149 -0.006 C23 PVM 16 PVM C24 C15 C 0 1 Y N N 89.824 -52.120 22.839 3.677 -3.468 0.013 C24 PVM 17 PVM C25 C16 C 0 1 N N N 91.717 -48.852 19.227 -1.378 0.186 1.521 C25 PVM 18 PVM C26 C17 C 0 1 N N N 92.066 -50.003 18.325 -2.591 -0.687 1.848 C26 PVM 19 PVM C28 C18 C 0 1 Y N N 93.633 -51.460 19.618 -4.933 -0.004 1.271 C28 PVM 20 PVM C29 C19 C 0 1 Y N N 93.415 -52.645 20.284 -5.766 0.995 1.687 C29 PVM 21 PVM C3 C20 C 0 1 Y N N 89.493 -46.079 21.359 2.185 2.000 0.651 C3 PVM 22 PVM C32 C21 C 0 1 N N N 94.427 -53.420 20.955 -7.154 1.247 1.228 C32 PVM 23 PVM C33 C22 C 0 1 N N N 93.978 -54.691 21.537 -7.882 2.333 1.758 C33 PVM 24 PVM C34 C23 C 0 1 N N N 94.908 -55.440 22.139 -9.154 2.563 1.335 C34 PVM 25 PVM C35 C24 C 0 1 N N N 96.314 -54.962 22.187 -9.726 1.709 0.371 C35 PVM 26 PVM C38 C25 C 0 1 N N N 94.555 -56.736 22.764 -9.945 3.718 1.892 C38 PVM 27 PVM C4 C26 C 0 1 N N N 89.732 -44.648 21.051 2.168 3.496 0.466 C4 PVM 28 PVM C40 C27 C 0 1 Y N N 97.848 -53.420 21.192 -9.569 -0.171 -1.076 C40 PVM 29 PVM C41 C28 C 0 1 Y N N 98.480 -54.158 20.207 -10.204 0.361 -2.191 C41 PVM 30 PVM C42 C29 C 0 1 Y N N 99.778 -53.855 19.858 -10.759 -0.479 -3.135 C42 PVM 31 PVM C43 C30 C 0 1 Y N N 100.403 -52.804 20.502 -10.683 -1.855 -2.971 C43 PVM 32 PVM C44 C31 C 0 1 Y N N 99.761 -52.044 21.464 -10.049 -2.388 -1.857 C44 PVM 33 PVM C45 C32 C 0 1 Y N N 98.474 -52.365 21.823 -9.489 -1.549 -0.914 C45 PVM 34 PVM C47 C33 C 0 1 N N N 102.499 -52.481 21.324 -11.114 -4.087 -3.668 C47 PVM 35 PVM C48 C34 C 0 1 N N N 93.106 -52.981 24.449 6.992 -4.850 1.107 C48 PVM 36 PVM C5 C35 C 0 1 Y N N 88.483 -47.882 22.526 3.320 -0.107 0.703 C5 PVM 37 PVM C6 C36 C 0 1 Y N N 89.167 -48.769 21.736 2.132 -0.752 0.997 C6 PVM 38 PVM C7 C37 C 0 1 Y N N 89.999 -48.325 20.735 0.958 -0.013 1.121 C7 PVM 39 PVM C8 C38 C 0 1 Y N N 90.164 -46.971 20.552 0.991 1.359 0.947 C8 PVM 40 PVM F F1 F 0 1 N N N 90.585 -54.115 23.691 5.251 -4.834 -1.109 F PVM 41 PVM N11 N2 N 0 1 N N N 90.164 -46.821 25.493 7.594 1.136 -1.990 N11 PVM 42 PVM N16 N3 N 0 1 Y N N 92.055 -48.097 26.188 9.701 1.253 -3.094 N16 PVM 43 PVM N27 N4 N 0 1 Y N N 92.397 -51.160 19.136 -3.783 0.157 1.963 N27 PVM 44 PVM N30 N5 N 0 1 Y N N 92.096 -53.009 20.169 -5.076 1.703 2.599 N30 PVM 45 PVM N31 N6 N 0 1 Y N N 91.474 -52.087 19.450 -3.911 1.175 2.738 N31 PVM 46 PVM N36 N7 N 0 1 N N N 96.551 -53.741 21.585 -9.007 0.679 -0.118 N36 PVM 47 PVM N37 N8 N 0 1 N N N 95.633 -52.965 20.968 -7.697 0.461 0.324 N37 PVM 48 PVM O12 O2 O 0 1 N N N 87.924 -47.360 25.795 7.070 2.744 -0.554 O12 PVM 49 PVM O39 O3 O 0 1 N N N 97.200 -55.617 22.728 -10.867 1.901 -0.020 O39 PVM 50 PVM O46 O4 O 0 1 N N N 101.703 -52.493 20.137 -11.229 -2.682 -3.901 O46 PVM 51 PVM O49 O5 O 0 1 N N N 94.100 -52.349 24.877 7.790 -4.826 2.193 O49 PVM 52 PVM O50 O6 O 0 1 N N N 92.954 -54.223 24.541 7.331 -5.468 0.117 O50 PVM 53 PVM O9 O7 O 0 1 N N N 88.976 -50.119 21.941 2.110 -2.101 1.163 O9 PVM 54 PVM S S1 S 0 1 Y N N 89.811 -49.393 26.236 9.393 3.176 -1.566 S PVM 55 PVM H1 H1 H 0 1 N N N 87.681 -43.520 23.401 4.074 3.226 -1.260 H1 PVM 56 PVM H3 H3 H 0 1 N N N 89.977 -43.624 22.913 3.945 3.964 1.592 H3 PVM 57 PVM H4 H4 H 0 1 N N N 89.102 -42.693 21.650 3.599 5.098 0.262 H4 PVM 58 PVM H5 H5 H 0 1 N N N 91.287 -51.240 27.032 11.707 3.750 -2.472 H5 PVM 59 PVM H6 H6 H 0 1 N N N 93.324 -49.688 26.870 11.611 1.639 -3.904 H6 PVM 60 PVM H7 H7 H 0 1 N N N 89.414 -44.803 24.540 5.579 0.075 -0.407 H7 PVM 61 PVM H8 H8 H 0 1 N N N 87.758 -44.824 25.235 4.836 1.010 -1.726 H8 PVM 62 PVM H9 H9 H 0 1 N N N 85.890 -45.193 23.907 4.970 2.635 2.229 H9 PVM 63 PVM H10 H10 H 0 1 N N N 86.011 -45.885 22.254 5.657 1.025 1.907 H10 PVM 64 PVM H11 H11 H 0 1 N N N 86.323 -46.923 23.687 6.463 2.479 1.272 H11 PVM 65 PVM H12 H12 H 0 1 N N N 91.367 -49.126 22.678 3.816 -2.190 3.147 H12 PVM 66 PVM H13 H13 H 0 1 N N N 93.152 -50.416 23.763 5.955 -3.394 3.130 H13 PVM 67 PVM H14 H14 H 0 1 N N N 88.893 -52.601 22.578 3.034 -3.484 -0.855 H14 PVM 68 PVM H15 H15 H 0 1 N N N 92.556 -48.615 19.898 -1.231 0.916 2.317 H15 PVM 69 PVM H16 H16 H 0 1 N N N 91.456 -47.961 18.637 -1.547 0.705 0.578 H16 PVM 70 PVM H17 H17 H 0 1 N N N 92.930 -49.732 17.700 -2.738 -1.418 1.053 H17 PVM 71 PVM H18 H18 H 0 1 N N N 91.207 -50.239 17.680 -2.421 -1.207 2.791 H18 PVM 72 PVM H19 H19 H 0 1 N N N 94.554 -50.907 19.506 -5.151 -0.769 0.541 H19 PVM 73 PVM H20 H20 H 0 1 N N N 92.946 -55.006 21.482 -7.432 2.980 2.497 H20 PVM 74 PVM H21 H21 H 0 1 N N N 95.456 -57.191 23.201 -9.337 4.257 2.619 H21 PVM 75 PVM H22 H22 H 0 1 N N N 93.808 -56.570 23.554 -10.224 4.392 1.082 H22 PVM 76 PVM H23 H23 H 0 1 N N N 94.138 -57.409 22.001 -10.845 3.342 2.378 H23 PVM 77 PVM H24 H24 H 0 1 N N N 90.815 -44.499 20.934 1.547 3.950 1.239 H24 PVM 78 PVM H25 H25 H 0 1 N N N 89.225 -44.412 20.104 1.754 3.735 -0.514 H25 PVM 79 PVM H26 H26 H 0 1 N N N 97.959 -54.966 19.715 -10.264 1.431 -2.319 H26 PVM 80 PVM H27 H27 H 0 1 N N N 100.294 -54.425 19.100 -11.253 -0.066 -4.002 H27 PVM 81 PVM H28 H28 H 0 1 N N N 100.265 -51.209 21.927 -9.991 -3.459 -1.730 H28 PVM 82 PVM H29 H29 H 0 1 N N N 97.961 -51.800 22.587 -8.992 -1.964 -0.050 H29 PVM 83 PVM H30 H30 H 0 1 N N N 103.540 -52.236 21.066 -10.061 -4.361 -3.616 H30 PVM 84 PVM H31 H31 H 0 1 N N N 102.107 -51.725 22.021 -11.603 -4.340 -2.728 H31 PVM 85 PVM H32 H32 H 0 1 N N N 102.463 -53.472 21.800 -11.591 -4.630 -4.484 H32 PVM 86 PVM H33 H33 H 0 1 N N N 87.819 -48.252 23.293 4.232 -0.678 0.608 H33 PVM 87 PVM H34 H34 H 0 1 N N N 90.820 -46.608 19.775 0.082 1.934 1.044 H34 PVM 88 PVM H35 H35 H 0 1 N N N 90.759 -46.058 25.240 7.340 0.311 -2.432 H35 PVM 89 PVM H36 H36 H 0 1 N N N 94.712 -52.955 25.278 8.622 -5.316 2.136 H36 PVM 90 # # 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 PVM C26 N27 SING N N 1 PVM C26 C25 SING N N 2 PVM N27 N31 SING Y N 3 PVM N27 C28 SING Y N 4 PVM C25 O SING N N 5 PVM N31 N30 DOUB Y N 6 PVM C28 C29 DOUB Y N 7 PVM C42 C41 DOUB Y N 8 PVM C42 C43 SING Y N 9 PVM O C7 SING N N 10 PVM O46 C43 SING N N 11 PVM O46 C47 SING N N 12 PVM N30 C29 SING Y N 13 PVM C41 C40 SING Y N 14 PVM C29 C32 SING N N 15 PVM C43 C44 DOUB Y N 16 PVM C8 C7 DOUB Y N 17 PVM C8 C3 SING Y N 18 PVM C7 C6 SING Y N 19 PVM C32 N37 DOUB N N 20 PVM C32 C33 SING N N 21 PVM N37 N36 SING N N 22 PVM C4 C3 SING N N 23 PVM C4 C SING N N 24 PVM C40 N36 SING N N 25 PVM C40 C45 DOUB Y N 26 PVM C3 C2 DOUB Y N 27 PVM C44 C45 SING Y N 28 PVM C33 C34 DOUB N N 29 PVM N36 C35 SING N N 30 PVM C6 O9 SING N N 31 PVM C6 C5 DOUB Y N 32 PVM O9 C19 SING N N 33 PVM C N SING N N 34 PVM C34 C35 SING N N 35 PVM C34 C38 SING N N 36 PVM C35 O39 DOUB N N 37 PVM C2 C5 SING Y N 38 PVM C2 C1 SING N N 39 PVM C19 C24 DOUB Y N 40 PVM C19 C20 SING Y N 41 PVM N C1 SING N N 42 PVM C24 C23 SING Y N 43 PVM C20 C21 DOUB Y N 44 PVM C1 C18 SING N N 45 PVM C1 C17 SING N N 46 PVM C23 F SING N N 47 PVM C23 C22 DOUB Y N 48 PVM C21 C22 SING Y N 49 PVM C22 C48 SING N N 50 PVM C48 O50 DOUB N N 51 PVM C48 O49 SING N N 52 PVM C17 C10 SING N N 53 PVM C10 N11 SING N N 54 PVM C10 O12 DOUB N N 55 PVM N11 C13 SING N N 56 PVM C13 N16 DOUB Y N 57 PVM C13 S SING Y N 58 PVM N16 C15 SING Y N 59 PVM S C14 SING Y N 60 PVM C15 C14 DOUB Y N 61 PVM N H1 SING N N 62 PVM C H3 SING N N 63 PVM C H4 SING N N 64 PVM C14 H5 SING N N 65 PVM C15 H6 SING N N 66 PVM C17 H7 SING N N 67 PVM C17 H8 SING N N 68 PVM C18 H9 SING N N 69 PVM C18 H10 SING N N 70 PVM C18 H11 SING N N 71 PVM C20 H12 SING N N 72 PVM C21 H13 SING N N 73 PVM C24 H14 SING N N 74 PVM C25 H15 SING N N 75 PVM C25 H16 SING N N 76 PVM C26 H17 SING N N 77 PVM C26 H18 SING N N 78 PVM C28 H19 SING N N 79 PVM C33 H20 SING N N 80 PVM C38 H21 SING N N 81 PVM C38 H22 SING N N 82 PVM C38 H23 SING N N 83 PVM C4 H24 SING N N 84 PVM C4 H25 SING N N 85 PVM C41 H26 SING N N 86 PVM C42 H27 SING N N 87 PVM C44 H28 SING N N 88 PVM C45 H29 SING N N 89 PVM C47 H30 SING N N 90 PVM C47 H31 SING N N 91 PVM C47 H32 SING N N 92 PVM C5 H33 SING N N 93 PVM C8 H34 SING N N 94 PVM N11 H35 SING N N 95 PVM O49 H36 SING N N 96 # # 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 PVM SMILES ACDLabs 12.01 "N7C(C)(CC(Nc1nccs1)=O)c6cc(Oc2cc(c(cc2)C(=O)O)F)c(OCCn5cc(C3=NN(C(C(=C3)C)=O)c4ccc(cc4)OC)nn5)cc6CC7" PVM InChI InChI 1.03 "InChI=1S/C38H35FN8O7S/c1-22-16-30(44-47(35(22)49)24-4-6-25(52-3)7-5-24)31-21-46(45-43-31)13-14-53-32-17-23-10-11-41-38(2,20-34(48)42-37-40-12-15-55-37)28(23)19-33(32)54-26-8-9-27(36(50)51)29(39)18-26/h4-9,12,15-19,21,41H,10-11,13-14,20H2,1-3H3,(H,50,51)(H,40,42,48)/t38-/m1/s1" PVM InChIKey InChI 1.03 CKGQJOFAVYEVFG-KXQOOQHDSA-N PVM SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N2N=C(C=C(C)C2=O)c3cn(CCOc4cc5CCN[C@](C)(CC(=O)Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3" PVM SMILES CACTVS 3.385 "COc1ccc(cc1)N2N=C(C=C(C)C2=O)c3cn(CCOc4cc5CCN[C](C)(CC(=O)Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3" PVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=NN(C1=O)c2ccc(cc2)OC)c3cn(nn3)CCOc4cc5c(cc4Oc6ccc(c(c6)F)C(=O)O)[C@@](NCC5)(C)CC(=O)Nc7nccs7" PVM SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC(=NN(C1=O)c2ccc(cc2)OC)c3cn(nn3)CCOc4cc5c(cc4Oc6ccc(c(c6)F)C(=O)O)C(NCC5)(C)CC(=O)Nc7nccs7" # # 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 PVM "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid" PVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-4-[[(1~{R})-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxidanylidene-pyridazin-3-yl]-1,2,3-triazol-1-yl]ethoxy]-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 PVM "Create component" 2019-08-26 RCSB PVM "Initial release" 2019-11-06 RCSB ##