data_782 # _chem_comp.id 782 _chem_comp.name "(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-12 _chem_comp.pdbx_modified_date 2017-03-24 _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 427.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 782 _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 5T97 _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 782 C1 C1 C 0 1 Y N N -42.025 10.561 -23.778 3.415 3.271 0.869 C1 782 1 782 C2 C2 C 0 1 Y N N -41.151 11.169 -22.849 4.491 3.149 0.002 C2 782 2 782 C3 C3 C 0 1 Y N N -39.944 10.526 -22.465 4.640 1.995 -0.750 C3 782 3 782 O1 O1 O 0 1 N N N -41.494 12.389 -22.347 5.395 4.158 -0.109 O1 782 4 782 O2 O2 O 0 1 N N N -40.429 7.451 -33.344 -6.134 3.419 0.620 O2 782 5 782 O3 O3 O 0 1 N N N -42.459 8.428 -33.134 -6.277 3.482 -1.597 O3 782 6 782 C11 C4 C 0 1 Y N N -37.784 5.387 -26.092 -0.390 -2.048 -1.226 C11 782 7 782 C12 C5 C 0 1 Y N N -37.443 4.135 -26.639 -1.252 -3.112 -1.045 C12 782 8 782 C13 C6 C 0 1 Y N N -37.572 2.974 -25.842 -0.908 -4.146 -0.194 C13 782 9 782 C14 C7 C 0 1 Y N N -38.076 3.106 -24.510 0.300 -4.119 0.478 C14 782 10 782 C15 C8 C 0 1 Y N N -38.420 4.366 -23.968 1.168 -3.059 0.301 C15 782 11 782 C16 C9 C 0 1 N N N -37.178 1.619 -26.443 -1.852 -5.304 0.002 C16 782 12 782 C17 C10 C 0 1 N N N -36.308 0.740 -25.523 -1.162 -6.602 -0.425 C17 782 13 782 C18 C11 C 0 1 N N N -38.393 0.863 -26.996 -2.246 -5.397 1.477 C18 782 14 782 C19 C12 C 0 1 Y N N -40.486 7.138 -26.062 0.255 0.594 0.451 C19 782 15 782 C20 C13 C 0 1 Y N N -41.383 6.228 -26.689 -0.418 0.893 -0.721 C20 782 16 782 C21 C14 C 0 1 Y N N -41.596 6.251 -28.092 -1.680 1.447 -0.673 C21 782 17 782 C22 C15 C 0 1 Y N N -40.916 7.184 -28.911 -2.279 1.707 0.564 C22 782 18 782 C23 C16 C 0 1 Y N N -39.950 8.027 -28.305 -1.592 1.402 1.743 C23 782 19 782 C24 C17 C 0 1 Y N N -39.768 8.017 -26.908 -0.333 0.843 1.679 C24 782 20 782 C25 C18 C 0 1 N N N -41.093 6.216 -23.723 1.911 -0.768 1.691 C25 782 21 782 C26 C19 C 0 1 N N N -41.094 7.165 -30.375 -3.623 2.304 0.623 C26 782 22 782 C27 C20 C 0 1 N N N -41.135 8.225 -31.209 -4.282 2.596 -0.516 C27 782 23 782 C28 C21 C 0 1 N N N -41.275 7.990 -32.631 -5.618 3.189 -0.457 C28 782 24 782 C4 C22 C 0 1 Y N N -39.620 9.254 -23.014 3.720 0.965 -0.639 C4 782 25 782 C5 C23 C 0 1 Y N N -40.497 8.608 -23.959 2.652 1.086 0.226 C5 782 26 782 C6 C24 C 0 1 Y N N -41.712 9.292 -24.316 2.505 2.240 0.982 C6 782 27 782 C7 C25 C 0 1 N N N -38.306 8.611 -22.604 3.921 -0.270 -1.479 C7 782 28 782 C8 C26 C 0 1 N N N -38.168 7.134 -23.001 3.082 -1.422 -0.923 C8 782 29 782 N1 N1 N 0 1 N N N -38.701 6.839 -24.350 1.702 -0.947 -0.738 N1 782 30 782 C9 C27 C 0 1 N N R -40.164 7.178 -24.536 1.634 -0.012 0.390 C9 782 31 782 C10 C28 C 0 1 Y N N -38.279 5.538 -24.764 0.825 -2.019 -0.552 C10 782 32 782 H1 H1 H 0 1 N N N -42.932 11.066 -24.077 3.292 4.169 1.457 H1 782 33 782 H2 H2 H 0 1 N N N -39.276 11.000 -21.761 5.476 1.898 -1.426 H2 782 34 782 H3 H3 H 0 1 N N N -40.825 12.681 -21.739 6.137 4.090 0.506 H3 782 35 782 H4 H4 H 0 1 N N N -42.494 8.248 -34.066 -7.152 3.870 -1.457 H4 782 36 782 H5 H5 H 0 1 N N N -37.666 6.269 -26.704 -0.657 -1.243 -1.894 H5 782 37 782 H6 H6 H 0 1 N N N -37.087 4.062 -27.656 -2.197 -3.135 -1.568 H6 782 38 782 H7 H7 H 0 1 N N N -38.197 2.221 -23.903 0.566 -4.929 1.142 H7 782 39 782 H8 H8 H 0 1 N N N -38.788 4.439 -22.955 2.111 -3.039 0.827 H8 782 40 782 H9 H9 H 0 1 N N N -36.548 1.851 -27.315 -2.745 -5.151 -0.604 H9 782 41 782 H10 H10 H 0 1 N N N -35.454 1.327 -25.155 -0.269 -6.754 0.181 H10 782 42 782 H11 H11 H 0 1 N N N -36.910 0.394 -24.670 -1.845 -7.439 -0.283 H11 782 43 782 H12 H12 H 0 1 N N N -35.939 -0.129 -26.088 -0.882 -6.535 -1.476 H12 782 44 782 H13 H13 H 0 1 N N N -38.066 -0.100 -27.416 -2.737 -4.473 1.781 H13 782 45 782 H14 H14 H 0 1 N N N -39.113 0.683 -26.184 -2.928 -6.235 1.619 H14 782 46 782 H15 H15 H 0 1 N N N -38.871 1.464 -27.784 -1.352 -5.550 2.083 H15 782 47 782 H16 H16 H 0 1 N N N -41.912 5.506 -26.085 0.046 0.692 -1.675 H16 782 48 782 H17 H17 H 0 1 N N N -42.284 5.549 -28.539 -2.204 1.680 -1.588 H17 782 49 782 H18 H18 H 0 1 N N N -39.349 8.682 -28.919 -2.048 1.600 2.702 H18 782 50 782 H19 H19 H 0 1 N N N -39.058 8.702 -26.468 0.199 0.607 2.589 H19 782 51 782 H20 H20 H 0 1 N N N -40.836 6.273 -22.655 1.099 -1.469 1.884 H20 782 52 782 H21 H21 H 0 1 N N N -42.142 6.514 -23.863 2.850 -1.315 1.600 H21 782 53 782 H22 H22 H 0 1 N N N -40.954 5.185 -24.079 1.983 -0.058 2.515 H22 782 54 782 H23 H23 H 0 1 N N N -41.204 6.192 -30.831 -4.081 2.507 1.580 H23 782 55 782 H24 H24 H 0 1 N N N -41.065 9.231 -30.823 -3.824 2.393 -1.473 H24 782 56 782 H25 H25 H 0 1 N N N -42.398 8.827 -25.008 1.667 2.336 1.657 H25 782 57 782 H26 H26 H 0 1 N N N -37.487 9.172 -23.077 3.616 -0.063 -2.505 H26 782 58 782 H27 H27 H 0 1 N N N -38.215 8.683 -21.510 4.974 -0.551 -1.464 H27 782 59 782 H28 H28 H 0 1 N N N -38.715 6.523 -22.268 3.092 -2.255 -1.627 H28 782 60 782 H29 H29 H 0 1 N N N -37.102 6.865 -22.980 3.493 -1.746 0.033 H29 782 61 # 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 782 O2 C28 DOUB N N 1 782 O3 C28 SING N N 2 782 C28 C27 SING N N 3 782 C27 C26 DOUB N E 4 782 C26 C22 SING N N 5 782 C22 C23 DOUB Y N 6 782 C22 C21 SING Y N 7 782 C23 C24 SING Y N 8 782 C21 C20 DOUB Y N 9 782 C18 C16 SING N N 10 782 C24 C19 DOUB Y N 11 782 C20 C19 SING Y N 12 782 C12 C11 DOUB Y N 13 782 C12 C13 SING Y N 14 782 C16 C13 SING N N 15 782 C16 C17 SING N N 16 782 C11 C10 SING Y N 17 782 C19 C9 SING N N 18 782 C13 C14 DOUB Y N 19 782 C10 N1 SING N N 20 782 C10 C15 DOUB Y N 21 782 C9 N1 SING N N 22 782 C9 C5 SING N N 23 782 C9 C25 SING N N 24 782 C14 C15 SING Y N 25 782 N1 C8 SING N N 26 782 C6 C5 DOUB Y N 27 782 C6 C1 SING Y N 28 782 C5 C4 SING Y N 29 782 C1 C2 DOUB Y N 30 782 C4 C7 SING N N 31 782 C4 C3 DOUB Y N 32 782 C8 C7 SING N N 33 782 C2 C3 SING Y N 34 782 C2 O1 SING N N 35 782 C1 H1 SING N N 36 782 C3 H2 SING N N 37 782 O1 H3 SING N N 38 782 O3 H4 SING N N 39 782 C11 H5 SING N N 40 782 C12 H6 SING N N 41 782 C14 H7 SING N N 42 782 C15 H8 SING N N 43 782 C16 H9 SING N N 44 782 C17 H10 SING N N 45 782 C17 H11 SING N N 46 782 C17 H12 SING N N 47 782 C18 H13 SING N N 48 782 C18 H14 SING N N 49 782 C18 H15 SING N N 50 782 C20 H16 SING N N 51 782 C21 H17 SING N N 52 782 C23 H18 SING N N 53 782 C24 H19 SING N N 54 782 C25 H20 SING N N 55 782 C25 H21 SING N N 56 782 C25 H22 SING N N 57 782 C26 H23 SING N N 58 782 C27 H24 SING N N 59 782 C6 H25 SING N N 60 782 C7 H26 SING N N 61 782 C7 H27 SING N N 62 782 C8 H28 SING N N 63 782 C8 H29 SING N N 64 # 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 782 SMILES ACDLabs 12.01 "c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O" 782 InChI InChI 1.03 "InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1" 782 InChIKey InChI 1.03 HKXVKUOGCLJVEZ-AJVPWASQSA-N 782 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)cc4" 782 SMILES CACTVS 3.385 "CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C]2(C)c4ccc(C=CC(O)=O)cc4" 782 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)N2CCc3cc(ccc3[C@@]2(C)c4ccc(cc4)/C=C/C(=O)O)O" 782 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)N2CCc3cc(ccc3C2(C)c4ccc(cc4)C=CC(=O)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 782 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid" 782 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[4-[(1~{R})-1-methyl-6-oxidanyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic 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 782 "Create component" 2016-09-12 RCSB 782 "Initial release" 2017-03-29 RCSB #