data_PVJ # _chem_comp.id PVJ _chem_comp.name "2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-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 "C28 H30 F N3 O6 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 555.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVJ _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 6U38 _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 PVJ N N1 N 0 1 N N N -67.384 43.951 -23.135 1.469 -3.324 -0.264 N PVJ 1 PVJ C C1 C 0 1 N N N -66.087 43.467 -22.576 0.519 -4.094 -1.083 C PVJ 2 PVJ O O1 O 0 1 N N N -64.780 49.107 -20.500 -4.133 -0.446 0.407 O PVJ 3 PVJ C1 C2 C 0 1 N N R -67.364 45.313 -23.744 1.253 -1.886 -0.456 C1 PVJ 4 PVJ C10 C3 C 0 1 Y N N -65.297 50.586 -23.157 -1.162 2.392 0.317 C10 PVJ 5 PVJ C11 C4 C 0 1 Y N N -65.488 51.937 -23.333 -0.611 2.656 -0.930 C11 PVJ 6 PVJ C12 C5 C 0 1 Y N N -64.452 52.697 -23.812 0.394 3.594 -1.058 C12 PVJ 7 PVJ C13 C6 C 0 1 Y N N -63.234 52.124 -24.118 0.855 4.279 0.074 C13 PVJ 8 PVJ C14 C7 C 0 1 Y N N -63.048 50.770 -23.951 0.296 4.008 1.326 C14 PVJ 9 PVJ C15 C8 C 0 1 Y N N -64.084 49.998 -23.478 -0.709 3.075 1.442 C15 PVJ 10 PVJ C16 C9 C 0 1 N N N -68.808 45.773 -23.760 1.647 -1.501 -1.883 C16 PVJ 11 PVJ C17 C10 C 0 1 N N N -66.775 45.138 -25.148 2.125 -1.108 0.531 C17 PVJ 12 PVJ C18 C11 C 0 1 N N N -66.487 46.394 -25.907 3.576 -1.437 0.288 C18 PVJ 13 PVJ C2 C12 C 0 1 Y N N -66.631 46.290 -22.887 -0.194 -1.535 -0.226 C2 PVJ 14 PVJ C21 C13 C 0 1 Y N N -64.536 47.768 -26.497 5.870 -1.169 0.821 C21 PVJ 15 PVJ C23 C14 C 0 1 Y N N -62.984 49.210 -27.090 8.075 -1.075 1.142 C23 PVJ 16 PVJ C24 C15 C 0 1 Y N N -64.084 50.026 -27.221 8.102 -1.948 0.133 C24 PVJ 17 PVJ C25 C16 C 0 1 N N N -63.488 48.763 -20.046 -5.105 -1.493 0.377 C25 PVJ 18 PVJ C26 C17 C 0 1 N N S -62.905 50.135 -20.077 -6.495 -0.906 0.629 C26 PVJ 19 PVJ C28 C18 C 0 1 N N N -63.342 52.355 -19.517 -8.123 0.591 -0.300 C28 PVJ 20 PVJ C29 C19 C 0 1 N N N -61.849 52.670 -19.562 -9.212 -0.483 -0.245 C29 PVJ 21 PVJ C3 C20 C 0 1 Y N N -65.805 45.864 -21.865 -1.186 -2.493 -0.238 C3 PVJ 22 PVJ C30 C21 C 0 1 N N N -61.061 51.671 -20.405 -8.916 -1.441 0.913 C30 PVJ 23 PVJ C31 C22 C 0 1 N N N -61.399 50.229 -20.065 -7.519 -2.040 0.721 C31 PVJ 24 PVJ C32 C23 C 0 1 N N N -62.122 52.941 -24.600 1.931 5.277 -0.055 C32 PVJ 25 PVJ C4 C24 C 0 1 N N N -65.585 44.433 -21.530 -0.876 -3.949 -0.474 C4 PVJ 26 PVJ C5 C25 C 0 1 Y N N -66.792 47.641 -23.104 -0.520 -0.206 0.001 C5 PVJ 27 PVJ C6 C26 C 0 1 Y N N -66.150 48.558 -22.323 -1.836 0.166 0.215 C6 PVJ 28 PVJ C7 C27 C 0 1 Y N N -65.348 48.133 -21.289 -2.837 -0.801 0.199 C7 PVJ 29 PVJ C8 C28 C 0 1 Y N N -65.170 46.786 -21.064 -2.506 -2.125 -0.028 C8 PVJ 30 PVJ F F1 F 0 1 N N N -64.663 54.009 -23.972 0.930 3.851 -2.271 F PVJ 31 PVJ N20 N2 N 0 1 N N N -65.133 46.587 -26.079 4.533 -0.865 1.045 N20 PVJ 32 PVJ N22 N3 N 0 1 Y N N -63.242 47.928 -26.680 6.866 -0.676 1.489 N22 PVJ 33 PVJ O19 O2 O 0 1 N N N -67.395 47.097 -26.317 3.882 -2.217 -0.588 O19 PVJ 34 PVJ O27 O3 O 0 1 N N N -63.554 50.987 -19.130 -6.846 -0.035 -0.448 O27 PVJ 35 PVJ O33 O4 O 0 1 N N N -61.274 52.403 -25.342 2.416 5.511 -1.144 O33 PVJ 36 PVJ O34 O5 O 0 1 N N N -62.096 54.127 -24.182 2.377 5.931 1.036 O34 PVJ 37 PVJ O9 O6 O 0 1 N N N -66.381 49.885 -22.633 -2.149 1.470 0.439 O9 PVJ 38 PVJ S S1 S 0 1 Y N N -65.506 49.159 -26.816 6.442 -2.252 -0.371 S PVJ 39 PVJ H1 H1 H 0 1 N N N -68.054 43.957 -22.393 2.421 -3.578 -0.480 H1 PVJ 40 PVJ H3 H3 H 0 1 N N N -66.234 42.478 -22.118 0.516 -3.707 -2.102 H3 PVJ 41 PVJ H4 H4 H 0 1 N N N -65.347 43.390 -23.386 0.809 -5.145 -1.088 H4 PVJ 42 PVJ H5 H5 H 0 1 N N N -66.439 52.392 -23.098 -0.968 2.127 -1.801 H5 PVJ 43 PVJ H6 H6 H 0 1 N N N -62.097 50.318 -24.189 0.649 4.533 2.201 H6 PVJ 44 PVJ H7 H7 H 0 1 N N N -63.952 48.933 -23.357 -1.141 2.865 2.409 H7 PVJ 45 PVJ H8 H8 H 0 1 N N N -69.171 45.879 -22.727 1.035 -2.060 -2.592 H8 PVJ 46 PVJ H9 H9 H 0 1 N N N -68.878 46.743 -24.275 1.487 -0.433 -2.029 H9 PVJ 47 PVJ H10 H10 H 0 1 N N N -69.423 45.031 -24.290 2.698 -1.737 -2.047 H10 PVJ 48 PVJ H11 H11 H 0 1 N N N -67.488 44.545 -25.739 1.967 -0.039 0.391 H11 PVJ 49 PVJ H12 H12 H 0 1 N N N -65.831 44.583 -25.048 1.856 -1.385 1.551 H12 PVJ 50 PVJ H13 H13 H 0 1 N N N -61.982 49.557 -27.297 8.970 -0.725 1.635 H13 PVJ 51 PVJ H14 H14 H 0 1 N N N -64.056 51.060 -27.533 8.988 -2.392 -0.298 H14 PVJ 52 PVJ H15 H15 H 0 1 N N N -63.499 48.335 -19.033 -5.087 -1.978 -0.599 H15 PVJ 53 PVJ H16 H16 H 0 1 N N N -62.973 48.073 -20.730 -4.874 -2.225 1.151 H16 PVJ 54 PVJ H17 H17 H 0 1 N N N -63.193 50.532 -21.062 -6.489 -0.345 1.563 H17 PVJ 55 PVJ H18 H18 H 0 1 N N N -63.830 53.018 -18.788 -8.305 1.251 -1.148 H18 PVJ 56 PVJ H19 H19 H 0 1 N N N -63.778 52.522 -20.513 -8.138 1.172 0.623 H19 PVJ 57 PVJ H20 H20 H 0 1 N N N -61.455 52.652 -18.535 -10.182 -0.010 -0.088 H20 PVJ 58 PVJ H21 H21 H 0 1 N N N -61.714 53.675 -19.989 -9.225 -1.037 -1.184 H21 PVJ 59 PVJ H22 H22 H 0 1 N N N -59.987 51.832 -20.231 -8.953 -0.896 1.856 H22 PVJ 60 PVJ H23 H23 H 0 1 N N N -61.291 51.846 -21.466 -9.657 -2.241 0.923 H23 PVJ 61 PVJ H24 H24 H 0 1 N N N -60.969 49.549 -20.815 -7.497 -2.626 -0.198 H24 PVJ 62 PVJ H25 H25 H 0 1 N N N -61.009 49.971 -19.070 -7.278 -2.681 1.569 H25 PVJ 63 PVJ H26 H26 H 0 1 N N N -66.103 44.217 -20.584 -1.614 -4.370 -1.156 H26 PVJ 64 PVJ H27 H27 H 0 1 N N N -64.505 44.271 -21.402 -0.914 -4.485 0.474 H27 PVJ 65 PVJ H28 H28 H 0 1 N N N -67.435 47.979 -23.903 0.258 0.544 0.012 H28 PVJ 66 PVJ H29 H29 H 0 1 N N N -64.532 46.453 -20.259 -3.281 -2.878 -0.041 H29 PVJ 67 PVJ H30 H30 H 0 1 N N N -64.531 45.812 -25.887 4.288 -0.241 1.746 H30 PVJ 68 PVJ H31 H31 H 0 1 N N N -61.323 54.565 -24.518 3.084 6.577 0.902 H31 PVJ 69 # # 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 PVJ C24 C23 DOUB Y N 1 PVJ C24 S SING Y N 2 PVJ C23 N22 SING Y N 3 PVJ S C21 SING Y N 4 PVJ N22 C21 DOUB Y N 5 PVJ C21 N20 SING N N 6 PVJ O19 C18 DOUB N N 7 PVJ N20 C18 SING N N 8 PVJ C18 C17 SING N N 9 PVJ O33 C32 DOUB N N 10 PVJ C17 C1 SING N N 11 PVJ C32 O34 SING N N 12 PVJ C32 C13 SING N N 13 PVJ C13 C14 DOUB Y N 14 PVJ C13 C12 SING Y N 15 PVJ F C12 SING N N 16 PVJ C14 C15 SING Y N 17 PVJ C12 C11 DOUB Y N 18 PVJ C16 C1 SING N N 19 PVJ C1 N SING N N 20 PVJ C1 C2 SING N N 21 PVJ C15 C10 DOUB Y N 22 PVJ C11 C10 SING Y N 23 PVJ C10 O9 SING N N 24 PVJ N C SING N N 25 PVJ C5 C2 DOUB Y N 26 PVJ C5 C6 SING Y N 27 PVJ C2 C3 SING Y N 28 PVJ O9 C6 SING N N 29 PVJ C C4 SING N N 30 PVJ C6 C7 DOUB Y N 31 PVJ C3 C4 SING N N 32 PVJ C3 C8 DOUB Y N 33 PVJ C7 C8 SING Y N 34 PVJ C7 O SING N N 35 PVJ O C25 SING N N 36 PVJ C30 C31 SING N N 37 PVJ C30 C29 SING N N 38 PVJ C26 C31 SING N N 39 PVJ C26 C25 SING N N 40 PVJ C26 O27 SING N N 41 PVJ C29 C28 SING N N 42 PVJ C28 O27 SING N N 43 PVJ N H1 SING N N 44 PVJ C H3 SING N N 45 PVJ C H4 SING N N 46 PVJ C11 H5 SING N N 47 PVJ C14 H6 SING N N 48 PVJ C15 H7 SING N N 49 PVJ C16 H8 SING N N 50 PVJ C16 H9 SING N N 51 PVJ C16 H10 SING N N 52 PVJ C17 H11 SING N N 53 PVJ C17 H12 SING N N 54 PVJ C23 H13 SING N N 55 PVJ C24 H14 SING N N 56 PVJ C25 H15 SING N N 57 PVJ C25 H16 SING N N 58 PVJ C26 H17 SING N N 59 PVJ C28 H18 SING N N 60 PVJ C28 H19 SING N N 61 PVJ C29 H20 SING N N 62 PVJ C29 H21 SING N N 63 PVJ C30 H22 SING N N 64 PVJ C30 H23 SING N N 65 PVJ C31 H24 SING N N 66 PVJ C31 H25 SING N N 67 PVJ C4 H26 SING N N 68 PVJ C4 H27 SING N N 69 PVJ C5 H28 SING N N 70 PVJ C8 H29 SING N N 71 PVJ N20 H30 SING N N 72 PVJ O34 H31 SING N N 73 # # 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 PVJ SMILES ACDLabs 12.01 "N1CCc4c(C1(C)CC(Nc2nccs2)=O)cc(c(OCC3CCCCO3)c4)Oc5cc(c(cc5)C(O)=O)F" PVJ InChI InChI 1.03 "InChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1" PVJ InChIKey InChI 1.03 VYXFBZAJVWTJQP-HMILPKGGSA-N PVJ SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CC(=O)Nc2sccn2)NCCc3cc(OC[C@@H]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13" PVJ SMILES CACTVS 3.385 "C[C]1(CC(=O)Nc2sccn2)NCCc3cc(OC[CH]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13" PVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(c2cc(c(cc2CCN1)OC[C@@H]3CCCCO3)Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5" PVJ SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(c(cc2CCN1)OCC3CCCCO3)Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5" # # 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 PVJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid" PVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-4-[[(1~{R})-1-methyl-6-[[(2~{S})-oxan-2-yl]methoxy]-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 PVJ "Create component" 2019-08-26 RCSB PVJ "Initial release" 2019-11-06 RCSB ##