data_86V # _chem_comp.id 86V _chem_comp.name "(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-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 86V _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 5UFW _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 86V CBD C1 C 0 1 N N N 24.016 -49.340 26.726 -7.167 1.390 0.821 CBD 86V 1 86V CBE C2 C 0 1 N N S 24.676 -48.349 27.650 -8.237 0.789 -0.110 CBE 86V 2 86V CBH C3 C 0 1 N N N 25.860 -49.049 28.405 -8.834 1.878 -1.004 CBH 86V 3 86V CBF C4 C 0 1 N N N 25.149 -47.234 26.860 -7.487 -0.257 -0.966 CBF 86V 4 86V CBG C5 C 0 1 N N N 24.405 -47.377 25.534 -6.240 -0.579 -0.105 CBG 86V 5 86V NBC N1 N 0 1 N N N 24.241 -48.810 25.394 -5.883 0.738 0.483 NBC 86V 6 86V CBB C6 C 0 1 N N N 23.152 -49.159 24.579 -5.046 0.572 1.679 CBB 86V 7 86V CBA C7 C 0 1 N N N 23.486 -48.915 23.083 -3.663 0.064 1.267 CBA 86V 8 86V OAZ O1 O 0 1 N N N 23.217 -47.512 22.813 -3.005 1.060 0.481 OAZ 86V 9 86V CAW C8 C 0 1 Y N N 23.597 -47.020 21.520 -1.757 0.766 0.031 CAW 86V 10 86V CAX C9 C 0 1 Y N N 23.741 -47.987 20.356 -1.060 1.687 -0.738 CAX 86V 11 86V CAY C10 C 0 1 Y N N 24.091 -47.513 19.122 0.208 1.386 -1.194 CAY 86V 12 86V CAV C11 C 0 1 Y N N 23.808 -45.689 21.340 -1.175 -0.454 0.345 CAV 86V 13 86V CAU C12 C 0 1 Y N N 24.211 -45.165 19.956 0.094 -0.750 -0.114 CAU 86V 14 86V CAT C13 C 0 1 Y N N 24.350 -46.027 18.901 0.784 0.167 -0.884 CAT 86V 15 86V CAI C14 C 0 1 N N S 24.702 -45.600 17.625 2.168 -0.159 -1.384 CAI 86V 16 86V OAH O2 O 0 1 N N N 26.033 -45.445 17.593 2.205 -1.521 -1.808 OAH 86V 17 86V CAE C15 C 0 1 Y N N 26.807 -44.469 18.036 2.199 -2.479 -0.846 CAE 86V 18 86V CAD C16 C 0 1 Y N N 28.108 -44.768 18.444 1.567 -3.690 -1.048 CAD 86V 19 86V CAC C17 C 0 1 Y N N 28.972 -43.687 18.945 1.594 -4.657 -0.052 CAC 86V 20 86V OAG O3 O 0 1 N N N 30.286 -43.997 19.354 0.972 -5.848 -0.251 OAG 86V 21 86V CAB C18 C 0 1 Y N N 28.530 -42.480 19.014 2.253 -4.415 1.147 CAB 86V 22 86V CAA C19 C 0 1 Y N N 27.133 -42.178 18.573 2.882 -3.206 1.363 CAA 86V 23 86V CAF C20 C 0 1 Y N N 26.323 -43.209 18.103 2.852 -2.228 0.370 CAF 86V 24 86V CAK C21 C 0 1 N N N 25.023 -42.964 17.700 3.478 -0.909 0.575 CAK 86V 25 86V CAR C22 C 0 1 N N N 24.518 -41.536 17.543 4.444 -0.678 1.708 CAR 86V 26 86V CAJ C23 C 0 1 N N N 24.158 -44.089 17.484 3.163 0.083 -0.279 CAJ 86V 27 86V CAL C24 C 0 1 Y N N 22.645 -44.022 17.384 3.793 1.407 -0.133 CAL 86V 28 86V CAM C25 C 0 1 Y N N 21.885 -43.352 18.292 5.170 1.553 -0.324 CAM 86V 29 86V CAN C26 C 0 1 Y N N 20.372 -43.350 18.159 5.755 2.793 -0.186 CAN 86V 30 86V CAO C27 C 0 1 Y N N 19.794 -44.033 17.152 4.978 3.897 0.142 CAO 86V 31 86V OAS O4 O 0 1 N N N 18.387 -44.049 17.007 5.560 5.117 0.277 OAS 86V 32 86V CAP C28 C 0 1 Y N N 20.644 -44.798 16.157 3.610 3.757 0.333 CAP 86V 33 86V CAQ C29 C 0 1 Y N N 21.993 -44.800 16.267 3.015 2.521 0.192 CAQ 86V 34 86V H1 H1 H 0 1 N N N 22.939 -49.410 26.938 -7.093 2.464 0.656 H1 86V 35 86V H2 H2 H 0 1 N N N 24.476 -50.334 26.831 -7.426 1.190 1.861 H2 86V 36 86V H3 H3 H 0 1 N N N 23.944 -48.002 28.394 -9.021 0.309 0.475 H3 86V 37 86V H4 H4 H 0 1 N N N 26.343 -48.327 29.080 -8.045 2.323 -1.610 H4 86V 38 86V H5 H5 H 0 1 N N N 25.472 -49.895 28.991 -9.589 1.439 -1.657 H5 86V 39 86V H6 H6 H 0 1 N N N 26.595 -49.416 27.674 -9.293 2.647 -0.384 H6 86V 40 86V H7 H7 H 0 1 N N N 26.236 -47.297 26.707 -8.097 -1.148 -1.109 H7 86V 41 86V H8 H8 H 0 1 N N N 24.902 -46.278 27.346 -7.196 0.168 -1.927 H8 86V 42 86V H9 H9 H 0 1 N N N 24.998 -46.966 24.704 -6.487 -1.295 0.678 H9 86V 43 86V H10 H10 H 0 1 N N N 23.429 -46.871 25.574 -5.429 -0.957 -0.728 H10 86V 44 86V H12 H12 H 0 1 N N N 22.281 -48.548 24.859 -4.945 1.530 2.188 H12 86V 45 86V H13 H13 H 0 1 N N N 22.916 -50.223 24.727 -5.512 -0.149 2.351 H13 86V 46 86V H14 H14 H 0 1 N N N 22.854 -49.551 22.446 -3.072 -0.144 2.159 H14 86V 47 86V H15 H15 H 0 1 N N N 24.545 -49.141 22.890 -3.770 -0.849 0.681 H15 86V 48 86V H16 H16 H 0 1 N N N 23.568 -49.043 20.503 -1.510 2.639 -0.980 H16 86V 49 86V H17 H17 H 0 1 N N N 24.185 -48.200 18.294 0.751 2.103 -1.792 H17 86V 50 86V H18 H18 H 0 1 N N N 23.692 -45.004 22.167 -1.713 -1.170 0.947 H18 86V 51 86V H19 H19 H 0 1 N N N 24.386 -44.109 19.812 0.548 -1.699 0.131 H19 86V 52 86V H20 H20 H 0 1 N N N 24.294 -46.229 16.820 2.406 0.487 -2.229 H20 86V 53 86V H21 H21 H 0 1 N N N 28.477 -45.782 18.393 1.054 -3.885 -1.978 H21 86V 54 86V H22 H22 H 0 1 N N N 30.721 -43.206 19.651 1.536 -6.525 -0.650 H22 86V 55 86V H23 H23 H 0 1 N N N 29.164 -41.690 19.388 2.273 -5.175 1.913 H23 86V 56 86V H24 H24 H 0 1 N N N 26.755 -41.167 18.619 3.395 -3.018 2.295 H24 86V 57 86V H25 H25 H 0 1 N N N 25.337 -40.832 17.753 4.563 -1.600 2.278 H25 86V 58 86V H26 H26 H 0 1 N N N 24.159 -41.385 16.514 5.410 -0.373 1.306 H26 86V 59 86V H27 H27 H 0 1 N N N 23.693 -41.359 18.249 4.058 0.105 2.360 H27 86V 60 86V H28 H28 H 0 1 N N N 22.357 -42.822 19.106 5.775 0.695 -0.579 H28 86V 61 86V H29 H29 H 0 1 N N N 19.764 -42.805 18.866 6.819 2.907 -0.333 H29 86V 62 86V H30 H30 H 0 1 N N N 17.991 -43.530 17.697 5.592 5.630 -0.542 H30 86V 63 86V H31 H31 H 0 1 N N N 20.170 -45.345 15.355 3.010 4.619 0.584 H31 86V 64 86V H32 H32 H 0 1 N N N 22.597 -45.353 15.563 1.951 2.414 0.340 H32 86V 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 86V CAP CAQ DOUB Y N 1 86V CAP CAO SING Y N 2 86V CAQ CAL SING Y N 3 86V OAS CAO SING N N 4 86V CAO CAN DOUB Y N 5 86V CAL CAJ SING N N 6 86V CAL CAM DOUB Y N 7 86V CAJ CAI SING N N 8 86V CAJ CAK DOUB N N 9 86V CAR CAK SING N N 10 86V OAH CAI SING N N 11 86V OAH CAE SING N N 12 86V CAI CAT SING N N 13 86V CAK CAF SING N N 14 86V CAE CAF DOUB Y N 15 86V CAE CAD SING Y N 16 86V CAF CAA SING Y N 17 86V CAN CAM SING Y N 18 86V CAD CAC DOUB Y N 19 86V CAA CAB DOUB Y N 20 86V CAT CAY DOUB Y N 21 86V CAT CAU SING Y N 22 86V CAC CAB SING Y N 23 86V CAC OAG SING N N 24 86V CAY CAX SING Y N 25 86V CAU CAV DOUB Y N 26 86V CAX CAW DOUB Y N 27 86V CAV CAW SING Y N 28 86V CAW OAZ SING N N 29 86V OAZ CBA SING N N 30 86V CBA CBB SING N N 31 86V CBB NBC SING N N 32 86V NBC CBG SING N N 33 86V NBC CBD SING N N 34 86V CBG CBF SING N N 35 86V CBD CBE SING N N 36 86V CBF CBE SING N N 37 86V CBE CBH SING N N 38 86V CBD H1 SING N N 39 86V CBD H2 SING N N 40 86V CBE H3 SING N N 41 86V CBH H4 SING N N 42 86V CBH H5 SING N N 43 86V CBH H6 SING N N 44 86V CBF H7 SING N N 45 86V CBF H8 SING N N 46 86V CBG H9 SING N N 47 86V CBG H10 SING N N 48 86V CBB H12 SING N N 49 86V CBB H13 SING N N 50 86V CBA H14 SING N N 51 86V CBA H15 SING N N 52 86V CAX H16 SING N N 53 86V CAY H17 SING N N 54 86V CAV H18 SING N N 55 86V CAU H19 SING N N 56 86V CAI H20 SING N N 57 86V CAD H21 SING N N 58 86V OAG H22 SING N N 59 86V CAB H23 SING N N 60 86V CAA H24 SING N N 61 86V CAR H25 SING N N 62 86V CAR H26 SING N N 63 86V CAR H27 SING N N 64 86V CAM H28 SING N N 65 86V CAN H29 SING N N 66 86V OAS H30 SING N N 67 86V CAP H31 SING N N 68 86V CAQ 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 86V SMILES ACDLabs 12.01 "C1C(C)CCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)=C4c5ccc(O)cc5" 86V 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-/m0/s1" 86V InChIKey InChI 1.03 KDVXAPCZVZMPMU-SLQAJWMNSA-N 86V SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1" 86V SMILES CACTVS 3.385 "C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1" 86V 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" 86V 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 86V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol" 86V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3~{S})-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 86V "Create component" 2017-01-09 RCSB 86V "Initial release" 2018-01-10 RCSB #