data_LVH # _chem_comp.id LVH _chem_comp.name "(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-16 _chem_comp.pdbx_modified_date 2019-10-25 _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 456.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVH _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 6SUO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LVH C1 C1 C 0 1 N N R 31.638 8.981 10.427 -2.468 1.714 -0.674 C1 LVH 1 LVH C2 C2 C 0 1 N N N 30.729 8.824 11.645 -2.686 0.495 -1.581 C2 LVH 2 LVH C3 C3 C 0 1 Y N N 29.599 9.813 11.607 -2.583 -0.730 -0.709 C3 LVH 3 LVH C7 C4 C 0 1 Y N N 25.831 10.454 13.360 -4.052 -4.612 -0.497 C7 LVH 4 LVH C8 C5 C 0 1 Y N N 26.499 9.302 13.774 -4.497 -3.862 -1.574 C8 LVH 5 LVH C9 C6 C 0 1 Y N N 27.754 8.986 13.263 -4.097 -2.565 -1.775 C9 LVH 6 LVH C10 C7 C 0 1 Y N N 28.360 9.836 12.339 -3.213 -2.022 -0.837 C10 LVH 7 LVH C11 C8 C 0 1 N N R 30.757 11.394 9.951 -0.985 0.413 0.868 C11 LVH 8 LVH C12 C9 C 0 1 N N N 30.137 11.277 8.552 -1.283 0.691 2.348 C12 LVH 9 LVH C13 C10 C 0 1 N N N 33.046 10.677 9.231 -0.931 2.835 0.824 C13 LVH 10 LVH C14 C11 C 0 1 N N N 34.438 10.651 9.841 -0.897 4.025 -0.136 C14 LVH 11 LVH C15 C12 C 0 1 N N N 35.491 11.000 8.817 -0.423 5.272 0.614 C15 LVH 12 LVH C16 C13 C 0 1 N N N 34.529 11.575 11.032 0.066 3.725 -1.287 C16 LVH 13 LVH C19 C14 C 0 1 Y N N 31.898 15.156 10.042 2.427 -0.983 1.689 C19 LVH 14 LVH C20 C15 C 0 1 Y N N 32.025 15.366 11.422 3.146 -0.656 0.535 C20 LVH 15 LVH C21 C16 C 0 1 N N N 32.467 16.665 11.959 4.566 -1.025 0.420 C21 LVH 16 LVH C22 C17 C 0 1 N N N 32.800 17.760 11.276 5.258 -0.707 -0.694 C22 LVH 17 LVH C24 C18 C 0 1 Y N N 31.777 14.318 12.315 2.510 0.024 -0.508 C24 LVH 18 LVH F2 F1 F 0 1 N N N 31.145 12.122 12.738 0.561 1.024 -1.401 F2 LVH 19 LVH C25 C19 C 0 1 Y N N 31.374 13.097 11.834 1.177 0.367 -0.394 C25 LVH 20 LVH C23 C20 C 0 1 N N N 33.362 18.981 11.907 6.668 -1.074 -0.808 C23 LVH 21 LVH O1 O1 O 0 1 N N N 33.644 19.956 11.086 7.219 -1.665 0.101 O1 LVH 22 LVH O O2 O 0 1 N N N 33.555 19.057 13.120 7.360 -0.756 -1.922 O LVH 23 LVH C18 C21 C 0 1 Y N N 31.473 13.934 9.575 1.093 -0.639 1.788 C18 LVH 24 LVH F1 F2 F 0 1 N N N 31.360 13.774 8.236 0.396 -0.954 2.902 F1 LVH 25 LVH C17 C22 C 0 1 Y N N 31.185 12.789 10.415 0.470 0.040 0.752 C17 LVH 26 LVH N1 N1 N 0 1 N N N 31.900 10.420 10.117 -1.228 1.608 0.073 N1 LVH 27 LVH F F3 F 0 1 N N N 34.728 9.386 10.296 -2.180 4.249 -0.648 F LVH 28 LVH C C23 C 0 1 N N N 31.148 8.142 9.248 -3.671 1.890 0.253 C LVH 29 LVH C4 C24 C 0 1 Y N N 29.625 10.944 10.836 -1.812 -0.758 0.402 C4 LVH 30 LVH N N2 N 0 1 Y N N 28.478 11.682 11.047 -1.916 -1.989 0.995 N LVH 31 LVH C5 C25 C 0 1 Y N N 27.681 11.010 11.956 -2.756 -2.785 0.269 C5 LVH 32 LVH C6 C26 C 0 1 Y N N 26.411 11.321 12.442 -3.178 -4.101 0.447 C6 LVH 33 LVH H1 H1 H 0 1 N N N 32.607 8.550 10.719 -2.413 2.606 -1.322 H1 LVH 34 LVH H2 H2 H 0 1 N N N 30.315 7.805 11.655 -3.675 0.545 -2.035 H2 LVH 35 LVH H3 H3 H 0 1 N N N 31.320 8.989 12.558 -1.921 0.467 -2.355 H3 LVH 36 LVH H4 H4 H 0 1 N N N 24.851 10.675 13.758 -4.398 -5.629 -0.391 H4 LVH 37 LVH H5 H5 H 0 1 N N N 26.037 8.648 14.499 -5.180 -4.314 -2.278 H5 LVH 38 LVH H6 H6 H 0 1 N N N 28.257 8.085 13.581 -4.450 -1.989 -2.618 H6 LVH 39 LVH H7 H7 H 0 1 N N N 29.309 11.995 8.456 -2.252 1.182 2.438 H7 LVH 40 LVH H8 H8 H 0 1 N N N 30.902 11.496 7.793 -1.300 -0.250 2.898 H8 LVH 41 LVH H9 H9 H 0 1 N N N 29.756 10.256 8.404 -0.509 1.338 2.759 H9 LVH 42 LVH H10 H10 H 0 1 N N N 32.901 11.674 8.789 0.038 2.736 1.314 H10 LVH 43 LVH H11 H11 H 0 1 N N N 33.023 9.917 8.437 -1.703 2.997 1.576 H11 LVH 44 LVH H12 H12 H 0 1 N N N 36.485 10.973 9.288 0.577 5.098 1.012 H12 LVH 45 LVH H13 H13 H 0 1 N N N 35.456 10.273 7.993 -0.398 6.120 -0.071 H13 LVH 46 LVH H14 H14 H 0 1 N N N 35.300 12.009 8.424 -1.109 5.486 1.433 H14 LVH 47 LVH H15 H15 H 0 1 N N N 33.755 11.305 11.766 -0.272 2.837 -1.821 H15 LVH 48 LVH H16 H16 H 0 1 N N N 35.522 11.480 11.495 0.090 4.573 -1.971 H16 LVH 49 LVH H17 H17 H 0 1 N N N 34.376 12.613 10.703 1.066 3.551 -0.888 H17 LVH 50 LVH H18 H18 H 0 1 N N N 32.133 15.950 9.349 2.912 -1.508 2.499 H18 LVH 51 LVH H19 H19 H 0 1 N N N 32.528 16.739 13.035 5.055 -1.550 1.228 H19 LVH 52 LVH H20 H20 H 0 1 N N N 32.653 17.759 10.206 4.769 -0.182 -1.501 H20 LVH 53 LVH H21 H21 H 0 1 N N N 31.902 14.469 13.377 3.060 0.280 -1.402 H21 LVH 54 LVH H22 H22 H 0 1 N N N 33.925 19.907 13.330 8.284 -1.039 -1.906 H22 LVH 55 LVH H24 H24 H 0 1 N N N 30.986 7.105 9.578 -3.789 0.998 0.869 H24 LVH 56 LVH H25 H25 H 0 1 N N N 30.203 8.559 8.869 -3.512 2.756 0.895 H25 LVH 57 LVH H26 H26 H 0 1 N N N 31.903 8.158 8.448 -4.571 2.040 -0.344 H26 LVH 58 LVH H27 H27 H 0 1 N N N 28.260 12.557 10.615 -1.461 -2.260 1.808 H27 LVH 59 LVH H28 H28 H 0 1 N N N 25.893 12.210 12.114 -2.839 -4.695 1.282 H28 LVH 60 # # 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 LVH F1 C18 SING N N 1 LVH C12 C11 SING N N 2 LVH C15 C14 SING N N 3 LVH C13 C14 SING N N 4 LVH C13 N1 SING N N 5 LVH C C1 SING N N 6 LVH C18 C19 DOUB Y N 7 LVH C18 C17 SING Y N 8 LVH C14 F SING N N 9 LVH C14 C16 SING N N 10 LVH C11 N1 SING N N 11 LVH C11 C17 SING N N 12 LVH C11 C4 SING N N 13 LVH C19 C20 SING Y N 14 LVH N1 C1 SING N N 15 LVH C17 C25 DOUB Y N 16 LVH C1 C2 SING N N 17 LVH C4 N SING Y N 18 LVH C4 C3 DOUB Y N 19 LVH N C5 SING Y N 20 LVH O1 C23 DOUB N N 21 LVH C22 C23 SING N N 22 LVH C22 C21 DOUB N E 23 LVH C20 C21 SING N N 24 LVH C20 C24 DOUB Y N 25 LVH C3 C2 SING N N 26 LVH C3 C10 SING Y N 27 LVH C25 C24 SING Y N 28 LVH C25 F2 SING N N 29 LVH C23 O SING N N 30 LVH C5 C10 DOUB Y N 31 LVH C5 C6 SING Y N 32 LVH C10 C9 SING Y N 33 LVH C6 C7 DOUB Y N 34 LVH C9 C8 DOUB Y N 35 LVH C7 C8 SING Y N 36 LVH C1 H1 SING N N 37 LVH C2 H2 SING N N 38 LVH C2 H3 SING N N 39 LVH C7 H4 SING N N 40 LVH C8 H5 SING N N 41 LVH C9 H6 SING N N 42 LVH C12 H7 SING N N 43 LVH C12 H8 SING N N 44 LVH C12 H9 SING N N 45 LVH C13 H10 SING N N 46 LVH C13 H11 SING N N 47 LVH C15 H12 SING N N 48 LVH C15 H13 SING N N 49 LVH C15 H14 SING N N 50 LVH C16 H15 SING N N 51 LVH C16 H16 SING N N 52 LVH C16 H17 SING N N 53 LVH C19 H18 SING N N 54 LVH C21 H19 SING N N 55 LVH C22 H20 SING N N 56 LVH C24 H21 SING N N 57 LVH O H22 SING N N 58 LVH C H24 SING N N 59 LVH C H25 SING N N 60 LVH C H26 SING N N 61 LVH N H27 SING N N 62 LVH C6 H28 SING N N 63 # # 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 LVH InChI InChI 1.03 "InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1" LVH InChIKey InChI 1.03 QGICMPFWBJJTDL-OEFSXXAWSA-N LVH SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c4c(F)cc(/C=C/C(O)=O)cc4F" LVH SMILES CACTVS 3.385 "C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F" LVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1Cc2c3ccccc3[nH]c2[C@@](N1CC(C)(C)F)(C)c4c(cc(cc4F)/C=C/C(=O)O)F" LVH SMILES "OpenEye OEToolkits" 2.0.7 "CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)(C)c4c(cc(cc4F)C=CC(=O)O)F" # _pdbx_chem_comp_identifier.comp_id LVH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-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 LVH "Create component" 2019-09-16 PDBE LVH "Initial release" 2019-10-30 RCSB ##