data_J3M # _chem_comp.id J3M _chem_comp.name "(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 N 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 467.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3M _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 6EB1 _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 J3M C10 C1 C 0 1 Y N N -35.514 33.181 -28.482 0.398 0.997 0.161 C10 J3M 1 J3M C13 C2 C 0 1 Y N N -34.801 29.926 -27.455 -2.043 -0.323 1.307 C13 J3M 2 J3M C15 C3 C 0 1 Y N N -33.522 28.485 -28.957 -3.745 -1.900 0.680 C15 J3M 3 J3M C17 C4 C 0 1 N N N -31.859 27.321 -30.241 -5.567 -3.198 -0.154 C17 J3M 4 J3M C20 C5 C 0 1 Y N N -33.885 29.293 -30.039 -2.884 -2.470 -0.245 C20 J3M 5 J3M C21 C6 C 0 1 Y N N -34.714 30.406 -29.835 -1.602 -1.976 -0.390 C21 J3M 6 J3M C24 C7 C 0 1 Y N N -39.532 32.249 -27.920 3.565 -1.826 -0.066 C24 J3M 7 J3M C26 C8 C 0 1 Y N N -41.460 31.974 -26.499 5.752 -2.573 0.586 C26 J3M 8 J3M C28 C9 C 0 1 Y N N -41.564 31.357 -28.835 4.436 -3.892 -0.927 C28 J3M 9 J3M C01 C10 C 0 1 N N N -32.041 34.794 -25.878 -2.971 3.616 -0.401 C01 J3M 10 J3M C02 C11 C 0 1 N N N -32.859 33.721 -26.582 -1.993 3.108 -1.461 C02 J3M 11 J3M C03 C12 C 0 1 N N N -31.971 32.506 -26.936 -2.530 1.812 -2.073 C03 J3M 12 J3M C04 C13 C 0 1 N N N -33.982 33.274 -25.636 -1.835 4.163 -2.558 C04 J3M 13 J3M O05 O1 O 0 1 N N N -33.409 34.326 -27.782 -0.723 2.857 -0.856 O05 J3M 14 J3M C06 C14 C 0 1 N N S -33.965 33.400 -28.722 -0.772 1.944 0.242 C06 J3M 15 J3M C07 C15 C 0 1 N N N -33.741 33.900 -30.157 -0.709 2.711 1.537 C07 J3M 16 J3M O08 O2 O 0 1 N N N -32.895 34.796 -30.427 -0.789 2.060 2.708 O08 J3M 17 J3M O09 O3 O 0 1 N N N -34.432 33.377 -31.059 -0.586 3.913 1.522 O09 J3M 18 J3M C11 C16 C 0 1 Y N N -36.009 31.870 -28.392 0.204 -0.372 0.227 C11 J3M 19 J3M C12 C17 C 0 1 Y N N -35.153 30.746 -28.538 -1.173 -0.900 0.384 C12 J3M 20 J3M C14 C18 C 0 1 Y N N -33.979 28.806 -27.675 -3.318 -0.823 1.453 C14 J3M 21 J3M O16 O4 O 0 1 N N N -32.674 27.335 -29.114 -5.007 -2.368 0.864 O16 J3M 22 J3M C18 C19 C 0 1 N N N -32.607 27.620 -31.510 -4.555 -4.290 -0.502 C18 J3M 23 J3M C19 C20 C 0 1 N N N -33.369 28.939 -31.466 -3.315 -3.629 -1.108 C19 J3M 24 J3M N22 N1 N 0 1 Y N N -37.303 31.625 -28.218 1.223 -1.226 0.152 N22 J3M 25 J3M C23 C21 C 0 1 Y N N -38.180 32.611 -28.106 2.474 -0.828 0.012 C23 J3M 26 J3M C25 C22 C 0 1 Y N N -40.135 32.357 -26.671 4.739 -1.638 0.662 C25 J3M 27 J3M C27 C23 C 0 1 Y N N -42.169 31.470 -27.586 5.603 -3.694 -0.211 C27 J3M 28 J3M C29 C24 C 0 1 Y N N -40.239 31.744 -29.003 3.419 -2.962 -0.863 C29 J3M 29 J3M C30 C25 C 0 1 Y N N -37.776 33.957 -28.186 2.772 0.553 -0.064 C30 J3M 30 J3M C31 C26 C 0 1 Y N N -38.747 34.983 -28.073 4.084 1.019 -0.213 C31 J3M 31 J3M C32 C27 C 0 1 Y N N -38.336 36.318 -28.162 4.319 2.361 -0.281 C32 J3M 32 J3M C33 C28 C 0 1 Y N N -36.980 36.632 -28.353 3.273 3.278 -0.205 C33 J3M 33 J3M C34 C29 C 0 1 Y N N -36.031 35.609 -28.463 1.984 2.861 -0.060 C34 J3M 34 J3M C35 C30 C 0 1 Y N N -36.443 34.253 -28.372 1.707 1.487 0.012 C35 J3M 35 J3M H1 H1 H 0 1 N N N -35.158 30.153 -26.461 -1.718 0.512 1.909 H1 J3M 36 J3M H2 H2 H 0 1 N N N -31.401 26.325 -30.330 -6.489 -3.652 0.209 H2 J3M 37 J3M H3 H3 H 0 1 N N N -31.070 28.077 -30.113 -5.777 -2.600 -1.041 H3 J3M 38 J3M H4 H4 H 0 1 N N N -35.019 31.008 -30.678 -0.931 -2.423 -1.109 H4 J3M 39 J3M H5 H5 H 0 1 N N N -41.934 32.066 -25.533 6.662 -2.428 1.149 H5 J3M 40 J3M H6 H6 H 0 1 N N N -42.124 30.969 -29.673 4.327 -4.769 -1.547 H6 J3M 41 J3M H7 H7 H 0 1 N N N -31.603 34.378 -24.959 -3.940 3.807 -0.863 H7 J3M 42 J3M H8 H8 H 0 1 N N N -31.236 35.137 -26.544 -3.083 2.865 0.380 H8 J3M 43 J3M H9 H9 H 0 1 N N N -32.692 35.643 -25.622 -2.588 4.539 0.034 H9 J3M 44 J3M H10 H10 H 0 1 N N N -31.567 32.065 -26.013 -3.499 2.003 -2.534 H10 J3M 45 J3M H11 H11 H 0 1 N N N -32.573 31.754 -27.468 -1.833 1.450 -2.828 H11 J3M 46 J3M H12 H12 H 0 1 N N N -31.141 32.834 -27.580 -2.642 1.061 -1.291 H12 J3M 47 J3M H13 H13 H 0 1 N N N -33.544 32.819 -24.735 -1.372 5.056 -2.139 H13 J3M 48 J3M H14 H14 H 0 1 N N N -34.588 34.146 -25.349 -1.207 3.767 -3.356 H14 J3M 49 J3M H15 H15 H 0 1 N N N -34.619 32.536 -26.146 -2.816 4.417 -2.961 H15 J3M 50 J3M H16 H16 H 0 1 N N N -33.469 32.424 -28.616 -1.702 1.376 0.201 H16 J3M 51 J3M H17 H17 H 0 1 N N N -32.900 34.965 -31.362 -0.743 2.595 3.512 H17 J3M 52 J3M H18 H18 H 0 1 N N N -33.696 28.183 -26.839 -3.991 -0.379 2.171 H18 J3M 53 J3M H19 H19 H 0 1 N N N -33.326 26.808 -31.691 -4.279 -4.828 0.405 H19 J3M 54 J3M H20 H20 H 0 1 N N N -31.885 27.662 -32.339 -4.991 -4.983 -1.222 H20 J3M 55 J3M H21 H21 H 0 1 N N N -32.700 29.743 -31.807 -3.550 -3.264 -2.108 H21 J3M 56 J3M H22 H22 H 0 1 N N N -34.232 28.869 -32.144 -2.508 -4.360 -1.170 H22 J3M 57 J3M H23 H23 H 0 1 N N N -39.572 32.740 -25.833 4.856 -0.763 1.284 H23 J3M 58 J3M H24 H24 H 0 1 N N N -43.197 31.164 -27.459 6.402 -4.418 -0.274 H24 J3M 59 J3M H25 H25 H 0 1 N N N -39.764 31.652 -29.968 2.511 -3.113 -1.429 H25 J3M 60 J3M H26 H26 H 0 1 N N N -39.788 34.739 -27.921 4.905 0.320 -0.272 H26 J3M 61 J3M H27 H27 H 0 1 N N N -39.065 37.111 -28.083 5.331 2.718 -0.395 H27 J3M 62 J3M H28 H28 H 0 1 N N N -36.669 37.664 -28.415 3.487 4.335 -0.261 H28 J3M 63 J3M H29 H29 H 0 1 N N N -34.989 35.850 -28.616 1.182 3.582 -0.001 H29 J3M 64 # # 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 J3M C18 C19 SING N N 1 J3M C18 C17 SING N N 2 J3M C19 C20 SING N N 3 J3M O09 C07 DOUB N N 4 J3M O08 C07 SING N N 5 J3M C17 O16 SING N N 6 J3M C07 C06 SING N N 7 J3M C20 C21 DOUB Y N 8 J3M C20 C15 SING Y N 9 J3M C21 C12 SING Y N 10 J3M O16 C15 SING N N 11 J3M C29 C28 DOUB Y N 12 J3M C29 C24 SING Y N 13 J3M C15 C14 DOUB Y N 14 J3M C28 C27 SING Y N 15 J3M C06 C10 SING N N 16 J3M C06 O05 SING N N 17 J3M C12 C11 SING N N 18 J3M C12 C13 DOUB Y N 19 J3M C10 C11 DOUB Y N 20 J3M C10 C35 SING Y N 21 J3M C34 C35 DOUB Y N 22 J3M C34 C33 SING Y N 23 J3M C11 N22 SING Y N 24 J3M C35 C30 SING Y N 25 J3M C33 C32 DOUB Y N 26 J3M N22 C23 DOUB Y N 27 J3M C30 C23 SING Y N 28 J3M C30 C31 DOUB Y N 29 J3M C32 C31 SING Y N 30 J3M C23 C24 SING N N 31 J3M C24 C25 DOUB Y N 32 J3M O05 C02 SING N N 33 J3M C14 C13 SING Y N 34 J3M C27 C26 DOUB Y N 35 J3M C03 C02 SING N N 36 J3M C25 C26 SING Y N 37 J3M C02 C01 SING N N 38 J3M C02 C04 SING N N 39 J3M C13 H1 SING N N 40 J3M C17 H2 SING N N 41 J3M C17 H3 SING N N 42 J3M C21 H4 SING N N 43 J3M C26 H5 SING N N 44 J3M C28 H6 SING N N 45 J3M C01 H7 SING N N 46 J3M C01 H8 SING N N 47 J3M C01 H9 SING N N 48 J3M C03 H10 SING N N 49 J3M C03 H11 SING N N 50 J3M C03 H12 SING N N 51 J3M C04 H13 SING N N 52 J3M C04 H14 SING N N 53 J3M C04 H15 SING N N 54 J3M C06 H16 SING N N 55 J3M O08 H17 SING N N 56 J3M C14 H18 SING N N 57 J3M C18 H19 SING N N 58 J3M C18 H20 SING N N 59 J3M C19 H21 SING N N 60 J3M C19 H22 SING N N 61 J3M C25 H23 SING N N 62 J3M C27 H24 SING N N 63 J3M C29 H25 SING N N 64 J3M C31 H26 SING N N 65 J3M C32 H27 SING N N 66 J3M C33 H28 SING N N 67 J3M C34 H29 SING N N 68 # # 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 J3M SMILES ACDLabs 12.01 "c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O" J3M InChI InChI 1.03 "InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1" J3M InChIKey InChI 1.03 GRBTZWPTEUUFTN-NDEPHWFRSA-N J3M SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5" J3M SMILES CACTVS 3.385 "CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5" J3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O" J3M SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)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 J3M "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid" J3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-phenyl-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 J3M "Create component" 2018-08-06 RCSB J3M "Initial release" 2019-03-06 RCSB ##