data_86Y # _chem_comp.id 86Y _chem_comp.name "(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-09 _chem_comp.pdbx_modified_date 2018-01-05 _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 457.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 86Y _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 5UFX _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 86Y CBD C1 C 0 1 N N N -5.695 -32.750 17.676 7.041 0.846 0.359 CBD 86Y 1 86Y CBE C2 C 0 1 N N R -5.418 -31.466 16.967 7.620 -0.007 1.515 CBE 86Y 2 86Y CBH C3 C 0 1 N N N -5.328 -31.707 15.446 9.149 0.050 1.525 CBH 86Y 3 86Y CBF C4 C 0 1 N N N -4.151 -30.969 17.505 7.119 -1.426 1.138 CBF 86Y 4 86Y CBG C5 C 0 1 N N N -4.065 -31.569 18.879 5.728 -1.153 0.527 CBG 86Y 5 86Y NBC N1 N 0 1 N N N -5.258 -32.434 18.994 5.717 0.251 0.076 NBC 86Y 6 86Y CBB C6 C 0 1 N N N -4.996 -33.611 19.682 5.393 0.342 -1.354 CBB 86Y 7 86Y CBA C7 C 0 1 N N N -4.971 -33.373 21.171 3.931 -0.050 -1.571 CBA 86Y 8 86Y OAZ O1 O 0 1 N N N -3.683 -32.889 21.499 3.081 0.903 -0.930 OAZ 86Y 9 86Y CAW C8 C 0 1 Y N N -3.507 -32.518 22.852 1.741 0.699 -1.028 CAW 86Y 10 86Y CAX C9 C 0 1 Y N N -4.482 -33.010 23.909 1.254 -0.398 -1.722 CAX 86Y 11 86Y CAY C10 C 0 1 Y N N -4.298 -32.650 25.205 -0.109 -0.603 -1.820 CAY 86Y 12 86Y CAV C11 C 0 1 Y N N -2.452 -31.717 23.197 0.858 1.586 -0.428 CAV 86Y 13 86Y CAU C12 C 0 1 Y N N -2.252 -31.315 24.648 -0.504 1.377 -0.530 CAU 86Y 14 86Y CAT C13 C 0 1 Y N N -3.121 -31.744 25.612 -0.987 0.285 -1.227 CAT 86Y 15 86Y CAH C14 C 0 1 N N S -3.002 -31.422 26.975 -2.473 0.060 -1.336 CAH 86Y 16 86Y OAG O2 O 0 1 N N N -3.634 -30.252 27.227 -3.125 1.312 -1.545 OAG 86Y 17 86Y CAE C15 C 0 1 Y N N -3.187 -29.049 26.939 -3.208 2.161 -0.489 CAE 86Y 18 86Y CAD C16 C 0 1 Y N N -4.110 -28.093 26.583 -3.166 3.530 -0.668 CAD 86Y 19 86Y CAC C17 C 0 1 Y N N -3.602 -26.765 26.249 -3.273 4.373 0.430 CAC 86Y 20 86Y OAL O3 O 0 1 N N N -4.559 -25.783 25.902 -3.231 5.720 0.253 OAL 86Y 21 86Y CAB C18 C 0 1 Y N N -2.333 -26.460 26.268 -3.422 3.850 1.709 CAB 86Y 22 86Y CAA C19 C 0 1 Y N N -1.356 -27.523 26.631 -3.457 2.484 1.900 CAA 86Y 23 86Y CAF C20 C 0 1 Y N N -1.830 -28.782 26.938 -3.343 1.631 0.805 CAF 86Y 24 86Y CAJ C21 C 0 1 N N N -0.937 -29.779 27.280 -3.373 0.166 0.963 CAJ 86Y 25 86Y CAK C22 C 0 1 N N N 0.563 -29.479 27.515 -3.843 -0.464 2.249 CAK 86Y 26 86Y CAI C23 C 0 1 N N N -1.442 -31.121 27.283 -2.970 -0.594 -0.074 CAI 86Y 27 86Y CAM C24 C 0 1 Y N N -0.595 -32.393 27.239 -3.015 -2.063 0.028 CAM 86Y 28 86Y CAN C25 C 0 1 Y N N 0.453 -32.537 26.397 -1.830 -2.805 0.006 CAN 86Y 29 86Y CAO C26 C 0 1 Y N N 1.231 -33.835 26.365 -1.878 -4.179 0.101 CAO 86Y 30 86Y CAP C27 C 0 1 Y N N 0.825 -34.831 27.155 -3.101 -4.827 0.217 CAP 86Y 31 86Y OAS O4 O 0 1 N N N 1.486 -36.051 27.158 -3.142 -6.182 0.310 OAS 86Y 32 86Y CAQ C28 C 0 1 Y N N -0.367 -34.690 28.054 -4.280 -4.095 0.239 CAQ 86Y 33 86Y CAR C29 C 0 1 Y N N -1.054 -33.534 28.094 -4.243 -2.720 0.151 CAR 86Y 34 86Y H1 H1 H 0 1 N N N -6.766 -33.000 17.655 6.931 1.885 0.672 H1 86Y 35 86Y H2 H2 H 0 1 N N N -5.116 -33.581 17.247 7.681 0.782 -0.520 H2 86Y 36 86Y H3 H3 H 0 1 N N N -6.225 -30.747 17.171 7.212 0.309 2.475 H3 86Y 37 86Y H4 H4 H 0 1 N N N -6.295 -32.079 15.075 9.529 -0.229 0.543 H4 86Y 38 86Y H5 H5 H 0 1 N N N -5.080 -30.763 14.939 9.473 1.062 1.767 H5 86Y 39 86Y H6 H6 H 0 1 N N N -4.545 -32.451 15.238 9.533 -0.643 2.274 H6 86Y 40 86Y H7 H7 H 0 1 N N N -3.307 -31.301 16.882 7.779 -1.885 0.403 H7 86Y 41 86Y H8 H8 H 0 1 N N N -4.156 -29.870 17.560 7.033 -2.052 2.026 H8 86Y 42 86Y H9 H9 H 0 1 N N N -3.145 -32.163 18.985 5.559 -1.816 -0.321 H9 86Y 43 86Y H10 H10 H 0 1 N N N -4.083 -30.781 19.647 4.955 -1.306 1.281 H10 86Y 44 86Y H12 H12 H 0 1 N N N -5.780 -34.346 19.448 5.550 1.365 -1.697 H12 86Y 45 86Y H13 H13 H 0 1 N N N -4.019 -34.004 19.364 6.038 -0.333 -1.916 H13 86Y 46 86Y H14 H14 H 0 1 N N N -5.734 -32.630 21.446 3.714 -0.069 -2.639 H14 86Y 47 86Y H15 H15 H 0 1 N N N -5.167 -34.314 21.706 3.753 -1.039 -1.147 H15 86Y 48 86Y H16 H16 H 0 1 N N N -5.314 -33.640 23.632 1.939 -1.092 -2.186 H16 86Y 49 86Y H17 H17 H 0 1 N N N -4.985 -33.003 25.960 -0.488 -1.458 -2.361 H17 86Y 50 86Y H18 H18 H 0 1 N N N -1.764 -31.372 22.440 1.235 2.439 0.117 H18 86Y 51 86Y H19 H19 H 0 1 N N N -1.417 -30.686 24.920 -1.192 2.067 -0.063 H19 86Y 52 86Y H20 H20 H 0 1 N N N -3.344 -32.242 27.624 -2.675 -0.596 -2.183 H20 86Y 53 86Y H21 H21 H 0 1 N N N -5.166 -28.315 26.552 -3.051 3.943 -1.659 H21 86Y 54 86Y H22 H22 H 0 1 N N N -5.429 -26.162 25.936 -2.341 6.095 0.298 H22 86Y 55 86Y H23 H23 H 0 1 N N N -2.000 -25.461 26.026 -3.510 4.514 2.556 H23 86Y 56 86Y H24 H24 H 0 1 N N N -0.297 -27.313 26.654 -3.573 2.078 2.894 H24 86Y 57 86Y H25 H25 H 0 1 N N N 1.087 -30.410 27.775 -4.124 0.317 2.955 H25 86Y 58 86Y H26 H26 H 0 1 N N N 1.000 -29.056 26.598 -4.706 -1.099 2.047 H26 86Y 59 86Y H27 H27 H 0 1 N N N 0.668 -28.757 28.338 -3.040 -1.066 2.673 H27 86Y 60 86Y H28 H28 H 0 1 N N N 0.736 -31.724 25.745 -0.879 -2.301 -0.085 H28 86Y 61 86Y H29 H29 H 0 1 N N N 2.090 -33.952 25.721 -0.963 -4.752 0.085 H29 86Y 62 86Y H30 H30 H 0 1 N N N 1.065 -36.638 27.775 -3.102 -6.516 1.217 H30 86Y 63 86Y H31 H31 H 0 1 N N N -0.675 -35.520 28.672 -5.229 -4.604 0.330 H31 86Y 64 86Y H32 H32 H 0 1 N N N -1.920 -33.431 28.731 -5.161 -2.151 0.173 H32 86Y 65 # 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 86Y CBH CBE SING N N 1 86Y CBE CBF SING N N 2 86Y CBE CBD SING N N 3 86Y CBF CBG SING N N 4 86Y CBD NBC SING N N 5 86Y CBG NBC SING N N 6 86Y NBC CBB SING N N 7 86Y CBB CBA SING N N 8 86Y CBA OAZ SING N N 9 86Y OAZ CAW SING N N 10 86Y CAW CAV DOUB Y N 11 86Y CAW CAX SING Y N 12 86Y CAV CAU SING Y N 13 86Y CAX CAY DOUB Y N 14 86Y CAU CAT DOUB Y N 15 86Y CAY CAT SING Y N 16 86Y CAT CAH SING N N 17 86Y OAL CAC SING N N 18 86Y CAC CAB DOUB Y N 19 86Y CAC CAD SING Y N 20 86Y CAB CAA SING Y N 21 86Y CAO CAN DOUB Y N 22 86Y CAO CAP SING Y N 23 86Y CAN CAM SING Y N 24 86Y CAD CAE DOUB Y N 25 86Y CAA CAF DOUB Y N 26 86Y CAF CAE SING Y N 27 86Y CAF CAJ SING N N 28 86Y CAE OAG SING N N 29 86Y CAH OAG SING N N 30 86Y CAH CAI SING N N 31 86Y CAP OAS SING N N 32 86Y CAP CAQ DOUB Y N 33 86Y CAM CAI SING N N 34 86Y CAM CAR DOUB Y N 35 86Y CAJ CAI DOUB N N 36 86Y CAJ CAK SING N N 37 86Y CAQ CAR SING Y N 38 86Y CBD H1 SING N N 39 86Y CBD H2 SING N N 40 86Y CBE H3 SING N N 41 86Y CBH H4 SING N N 42 86Y CBH H5 SING N N 43 86Y CBH H6 SING N N 44 86Y CBF H7 SING N N 45 86Y CBF H8 SING N N 46 86Y CBG H9 SING N N 47 86Y CBG H10 SING N N 48 86Y CBB H12 SING N N 49 86Y CBB H13 SING N N 50 86Y CBA H14 SING N N 51 86Y CBA H15 SING N N 52 86Y CAX H16 SING N N 53 86Y CAY H17 SING N N 54 86Y CAV H18 SING N N 55 86Y CAU H19 SING N N 56 86Y CAH H20 SING N N 57 86Y CAD H21 SING N N 58 86Y OAL H22 SING N N 59 86Y CAB H23 SING N N 60 86Y CAA H24 SING N N 61 86Y CAK H25 SING N N 62 86Y CAK H26 SING N N 63 86Y CAK H27 SING N N 64 86Y CAN H28 SING N N 65 86Y CAO H29 SING N N 66 86Y OAS H30 SING N N 67 86Y CAQ H31 SING N N 68 86Y CAR H32 SING N N 69 # 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 86Y SMILES ACDLabs 12.01 "C1N(CCC1C)CCOc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O)C)O" 86Y InChI InChI 1.03 "InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1" 86Y InChIKey InChI 1.03 KDVXAPCZVZMPMU-XBBWARJSSA-N 86Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1" 86Y SMILES CACTVS 3.385 "C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1" 86Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O" 86Y SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCN(C1)CCOc2ccc(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)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 86Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol" 86Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3~{R})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2~{H}-chromen-7-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 86Y "Create component" 2017-01-09 RCSB 86Y "Modify value order" 2017-01-10 RCSB 86Y "Initial release" 2018-01-10 RCSB #