data_J3P # _chem_comp.id J3P _chem_comp.name "(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H33 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-06 _chem_comp.pdbx_modified_date 2019-03-01 _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 547.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3P _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 6EB2 _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 J3P C10 C1 C 0 1 Y N N -35.450 33.173 -28.576 -1.654 1.230 0.170 C10 J3P 1 J3P C13 C2 C 0 1 Y N N -34.603 29.856 -27.599 -2.746 -1.336 1.296 C13 J3P 2 J3P C15 C3 C 0 1 Y N N -33.253 28.447 -29.034 -2.964 -3.651 0.691 C15 J3P 3 J3P C17 C4 C 0 1 N N N -31.681 27.133 -30.312 -3.438 -5.837 -0.144 C17 J3P 4 J3P C20 C5 C 0 1 Y N N -33.595 29.220 -30.153 -1.867 -3.542 -0.149 C20 J3P 5 J3P C21 C6 C 0 1 Y N N -34.433 30.313 -29.942 -1.202 -2.335 -0.262 C21 J3P 6 J3P C24 C7 C 0 1 Y N N -39.422 31.760 -27.850 2.590 1.148 0.349 C24 J3P 7 J3P C28 C8 C 0 1 N N N -41.789 28.753 -28.336 5.781 -0.094 1.502 C28 J3P 8 J3P C01 C9 C 0 1 N N N -32.153 32.359 -26.923 -5.811 0.911 -0.809 C01 J3P 9 J3P C02 C10 C 0 1 N N N -32.718 33.778 -26.729 -4.653 1.199 -1.766 C02 J3P 10 J3P C03 C11 C 0 1 N N N -33.683 33.806 -25.571 -4.119 -0.119 -2.331 C03 J3P 11 J3P C04 C12 C 0 1 N N N -31.568 34.693 -26.378 -5.147 2.083 -2.914 C04 J3P 12 J3P O05 O1 O 0 1 N N N -33.326 34.317 -27.887 -3.608 1.873 -1.062 O05 J3P 13 J3P C06 C13 C 0 1 N N S -33.933 33.450 -28.835 -3.159 1.187 0.108 C06 J3P 14 J3P C07 C14 C 0 1 N N N -33.622 34.001 -30.239 -3.731 1.855 1.332 C07 J3P 15 J3P O08 O2 O 0 1 N N N -34.277 33.415 -31.163 -4.428 2.835 1.216 O08 J3P 16 J3P O09 O3 O 0 1 N N N -32.786 34.889 -30.361 -3.465 1.362 2.552 O09 J3P 17 J3P C11 C15 C 0 1 Y N N -35.864 31.850 -28.489 -0.922 0.068 0.335 C11 J3P 18 J3P C12 C16 C 0 1 Y N N -34.962 30.665 -28.693 -1.637 -1.225 0.458 C12 J3P 19 J3P C14 C17 C 0 1 Y N N -33.753 28.774 -27.774 -3.400 -2.542 1.411 C14 J3P 20 J3P O16 O4 O 0 1 N N N -32.436 27.396 -29.099 -3.633 -4.824 0.843 O16 J3P 21 J3P C18 C18 C 0 1 N N N -32.428 27.454 -31.600 -1.935 -6.016 -0.367 C18 J3P 22 J3P C19 C19 C 0 1 N N N -33.078 28.845 -31.487 -1.373 -4.718 -0.953 C19 J3P 23 J3P N22 N1 N 0 1 Y N N -37.142 31.485 -28.266 0.410 0.083 0.387 N22 J3P 24 J3P C23 C20 C 0 1 Y N N -38.085 32.383 -28.090 1.112 1.196 0.284 C23 J3P 25 J3P C25 C21 C 0 1 Y N N -40.546 32.163 -27.075 3.484 1.970 -0.369 C25 J3P 26 J3P N26 N2 N 0 1 Y N N -41.541 31.168 -27.139 4.701 1.625 -0.043 N26 J3P 27 J3P N27 N3 N 0 1 Y N N -41.023 30.112 -27.940 4.635 0.580 0.886 N27 J3P 28 J3P C29 C22 C 0 1 Y N N -40.907 27.425 -28.610 6.695 -0.618 0.424 C29 J3P 29 J3P C30 C23 C 0 1 Y N N -39.890 27.378 -29.592 6.508 -1.890 -0.083 C30 J3P 30 J3P C31 C24 C 0 1 Y N N -39.106 26.195 -29.842 7.346 -2.371 -1.071 C31 J3P 31 J3P C32 C25 C 0 1 Y N N -39.300 24.990 -29.107 8.372 -1.579 -1.552 C32 J3P 32 J3P C33 C26 C 0 1 Y N N -40.301 25.009 -28.113 8.559 -0.306 -1.046 C33 J3P 33 J3P C34 C27 C 0 1 Y N N -41.083 26.198 -27.889 7.717 0.176 -0.061 C34 J3P 34 J3P C35 C28 C 0 1 Y N N -39.731 30.489 -28.347 3.338 0.303 1.120 C35 J3P 35 J3P C36 C29 C 0 1 Y N N -37.834 33.815 -28.147 0.451 2.436 0.112 C36 J3P 36 J3P C37 C30 C 0 1 Y N N -38.818 34.836 -27.963 1.156 3.640 -0.002 C37 J3P 37 J3P C38 C31 C 0 1 Y N N -38.480 36.180 -28.027 0.471 4.808 -0.167 C38 J3P 38 J3P C39 C32 C 0 1 Y N N -37.121 36.577 -28.280 -0.920 4.824 -0.224 C39 J3P 39 J3P C40 C33 C 0 1 Y N N -36.168 35.603 -28.455 -1.639 3.671 -0.116 C40 J3P 40 J3P C41 C34 C 0 1 Y N N -36.453 34.182 -28.397 -0.967 2.451 0.053 C41 J3P 41 J3P H1 H1 H 0 1 N N N -34.992 30.079 -26.616 -3.088 -0.478 1.856 H1 J3P 42 J3P H2 H2 H 0 1 N N N -31.413 26.066 -30.326 -3.872 -6.775 0.202 H2 J3P 43 J3P H3 H3 H 0 1 N N N -30.764 27.741 -30.285 -3.912 -5.536 -1.078 H3 J3P 44 J3P H4 H4 H 0 1 N N N -34.691 30.926 -30.793 -0.346 -2.252 -0.915 H4 J3P 45 J3P H5 H5 H 0 1 N N N -42.362 28.958 -29.252 6.325 0.614 2.127 H5 J3P 46 J3P H6 H6 H 0 1 N N N -42.482 28.519 -27.515 5.428 -0.924 2.114 H6 J3P 47 J3P H7 H7 H 0 1 N N N -31.700 32.013 -25.983 -6.607 0.397 -1.346 H7 J3P 48 J3P H8 H8 H 0 1 N N N -32.966 31.677 -27.211 -5.458 0.282 0.009 H8 J3P 49 J3P H9 H9 H 0 1 N N N -31.389 32.374 -27.715 -6.191 1.850 -0.406 H9 J3P 50 J3P H10 H10 H 0 1 N N N -33.198 33.385 -24.678 -4.915 -0.633 -2.869 H10 J3P 51 J3P H11 H11 H 0 1 N N N -33.983 34.845 -25.369 -3.294 0.086 -3.014 H11 J3P 52 J3P H12 H12 H 0 1 N N N -34.573 33.209 -25.821 -3.766 -0.748 -1.514 H12 J3P 53 J3P H13 H13 H 0 1 N N N -31.059 34.315 -25.479 -5.448 3.054 -2.520 H13 J3P 54 J3P H14 H14 H 0 1 N N N -30.856 34.725 -27.216 -4.346 2.217 -3.640 H14 J3P 55 J3P H15 H15 H 0 1 N N N -31.951 35.706 -26.184 -6.000 1.606 -3.397 H15 J3P 56 J3P H16 H16 H 0 1 N N N -33.429 32.474 -28.767 -3.492 0.150 0.072 H16 J3P 57 J3P H17 H17 H 0 1 N N N -32.679 35.100 -31.281 -3.854 1.824 3.307 H17 J3P 58 J3P H18 H18 H 0 1 N N N -33.474 28.175 -26.920 -4.256 -2.628 2.063 H18 J3P 59 J3P H19 H19 H 0 1 N N N -33.209 26.698 -31.769 -1.452 -6.228 0.587 H19 J3P 60 J3P H20 H20 H 0 1 N N N -31.722 27.447 -32.444 -1.759 -6.839 -1.060 H20 J3P 61 J3P H21 H21 H 0 1 N N N -32.324 29.592 -31.776 -1.706 -4.612 -1.985 H21 J3P 62 J3P H22 H22 H 0 1 N N N -33.919 28.880 -32.195 -0.284 -4.750 -0.925 H22 J3P 63 J3P H23 H23 H 0 1 N N N -40.624 33.088 -26.523 3.210 2.748 -1.066 H23 J3P 64 J3P H24 H24 H 0 1 N N N -39.693 28.264 -30.178 5.706 -2.509 0.294 H24 J3P 65 J3P H25 H25 H 0 1 N N N -38.348 26.223 -30.611 7.200 -3.365 -1.466 H25 J3P 66 J3P H26 H26 H 0 1 N N N -38.710 24.106 -29.301 9.028 -1.955 -2.324 H26 J3P 67 J3P H27 H27 H 0 1 N N N -40.482 24.127 -27.517 9.360 0.312 -1.422 H27 J3P 68 J3P H28 H28 H 0 1 N N N -41.850 26.163 -27.130 7.861 1.172 0.331 H28 J3P 69 J3P H29 H29 H 0 1 N N N -39.073 29.886 -28.955 2.958 -0.451 1.793 H29 J3P 70 J3P H30 H30 H 0 1 N N N -39.843 34.556 -27.771 2.235 3.644 0.041 H30 J3P 71 J3P H31 H31 H 0 1 N N N -39.242 36.932 -27.886 1.017 5.736 -0.255 H31 J3P 72 J3P H32 H32 H 0 1 N N N -36.854 37.622 -28.332 -1.437 5.763 -0.355 H32 J3P 73 J3P H33 H33 H 0 1 N N N -35.151 35.912 -28.646 -2.718 3.696 -0.161 H33 J3P 74 # # 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 J3P C18 C19 SING N N 1 J3P C18 C17 SING N N 2 J3P C19 C20 SING N N 3 J3P O08 C07 DOUB N N 4 J3P O09 C07 SING N N 5 J3P C17 O16 SING N N 6 J3P C07 C06 SING N N 7 J3P C20 C21 DOUB Y N 8 J3P C20 C15 SING Y N 9 J3P C21 C12 SING Y N 10 J3P C31 C30 DOUB Y N 11 J3P C31 C32 SING Y N 12 J3P C30 C29 SING Y N 13 J3P C32 C33 DOUB Y N 14 J3P O16 C15 SING N N 15 J3P C15 C14 DOUB Y N 16 J3P C06 C10 SING N N 17 J3P C06 O05 SING N N 18 J3P C12 C11 SING N N 19 J3P C12 C13 DOUB Y N 20 J3P C29 C28 SING N N 21 J3P C29 C34 DOUB Y N 22 J3P C10 C11 DOUB Y N 23 J3P C10 C41 SING Y N 24 J3P C11 N22 SING Y N 25 J3P C40 C41 DOUB Y N 26 J3P C40 C39 SING Y N 27 J3P C41 C36 SING Y N 28 J3P C35 N27 SING Y N 29 J3P C35 C24 DOUB Y N 30 J3P C28 N27 SING N N 31 J3P C39 C38 DOUB Y N 32 J3P N22 C23 DOUB Y N 33 J3P C36 C23 SING Y N 34 J3P C36 C37 DOUB Y N 35 J3P C33 C34 SING Y N 36 J3P C23 C24 SING N N 37 J3P C38 C37 SING Y N 38 J3P N27 N26 SING Y N 39 J3P O05 C02 SING N N 40 J3P C24 C25 SING Y N 41 J3P C14 C13 SING Y N 42 J3P N26 C25 DOUB Y N 43 J3P C01 C02 SING N N 44 J3P C02 C04 SING N N 45 J3P C02 C03 SING N N 46 J3P C13 H1 SING N N 47 J3P C17 H2 SING N N 48 J3P C17 H3 SING N N 49 J3P C21 H4 SING N N 50 J3P C28 H5 SING N N 51 J3P C28 H6 SING N N 52 J3P C01 H7 SING N N 53 J3P C01 H8 SING N N 54 J3P C01 H9 SING N N 55 J3P C03 H10 SING N N 56 J3P C03 H11 SING N N 57 J3P C03 H12 SING N N 58 J3P C04 H13 SING N N 59 J3P C04 H14 SING N N 60 J3P C04 H15 SING N N 61 J3P C06 H16 SING N N 62 J3P O09 H17 SING N N 63 J3P C14 H18 SING N N 64 J3P C18 H19 SING N N 65 J3P C18 H20 SING N N 66 J3P C19 H21 SING N N 67 J3P C19 H22 SING N N 68 J3P C25 H23 SING N N 69 J3P C30 H24 SING N N 70 J3P C31 H25 SING N N 71 J3P C32 H26 SING N N 72 J3P C33 H27 SING N N 73 J3P C34 H28 SING N N 74 J3P C35 H29 SING N N 75 J3P C37 H30 SING N N 76 J3P C38 H31 SING N N 77 J3P C39 H32 SING N N 78 J3P C40 H33 SING N N 79 # # 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 J3P SMILES ACDLabs 12.01 "c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O" J3P InChI InChI 1.03 "InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1" J3P InChIKey InChI 1.03 OAWCHZSXBRYHKE-YTTGMZPUSA-N J3P SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5" J3P SMILES CACTVS 3.385 "CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5" J3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O" J3P SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O" # # 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 J3P "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid" J3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-[1-(phenylmethyl)pyrazol-4-yl]isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic 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 J3P "Create component" 2018-08-06 RCSB J3P "Initial release" 2019-03-06 RCSB ##