data_H8W # _chem_comp.id H8W _chem_comp.name "3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-27 _chem_comp.pdbx_modified_date 2019-01-18 _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 377.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H8W _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 6IAR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 H8W C1 C1 C 0 1 N N N -1.398 -35.836 37.930 -0.959 5.578 0.011 C1 H8W 1 H8W C2 C2 C 0 1 N N N -1.930 -34.553 38.523 -1.477 4.217 -0.459 C2 H8W 2 H8W C3 C3 C 0 1 N N N -1.235 -34.465 39.879 -0.865 3.881 -1.821 C3 H8W 3 H8W C7 C4 C 0 1 N N N -3.350 -30.305 38.931 -3.719 0.697 -0.471 C7 H8W 4 H8W C8 C5 C 0 1 Y N N -2.255 -29.304 38.581 -3.029 -0.560 -0.009 C8 H8W 5 H8W C9 C6 C 0 1 Y N N -1.033 -29.649 38.036 -1.843 -0.527 0.658 C9 H8W 6 H8W C10 C7 C 0 1 Y N N -0.073 -28.663 37.765 -1.231 -1.715 1.058 C10 H8W 7 H8W C11 C8 C 0 1 Y N N -0.274 -27.304 37.955 -1.798 -2.928 0.800 C11 H8W 8 H8W C12 C9 C 0 1 Y N N -1.473 -26.972 38.468 -3.013 -2.991 0.124 C12 H8W 9 H8W C13 C10 C 0 1 Y N N -2.435 -27.934 38.768 -3.634 -1.796 -0.284 C13 H8W 10 H8W C14 C11 C 0 1 Y N N -3.446 -27.139 39.260 -4.871 -2.185 -0.956 C14 H8W 11 H8W C19 C12 C 0 1 Y N N 0.613 -31.359 38.441 0.324 0.628 0.744 C19 H8W 12 H8W C20 C13 C 0 1 Y N N 0.751 -31.128 39.810 1.184 0.392 1.801 C20 H8W 13 H8W C21 C14 C 0 1 Y N N 1.983 -31.363 40.430 2.540 0.255 1.571 C21 H8W 14 H8W C22 C15 C 0 1 Y N N 3.056 -31.833 39.681 3.037 0.355 0.285 C22 H8W 15 H8W C24 C16 C 0 1 Y N N 1.683 -31.851 37.701 0.821 0.728 -0.542 C24 H8W 16 H8W C27 C17 C 0 1 N N N 6.190 -31.849 41.763 6.322 -1.414 -0.477 C27 H8W 17 H8W O28 O1 O 0 1 N N N 6.603 -32.887 41.154 7.040 -0.443 -0.449 O28 H8W 18 H8W C4 C18 C 0 1 N N N -1.560 -33.364 37.598 -1.081 3.143 0.557 C4 H8W 19 H8W N5 N1 N 0 1 N N N -1.732 -32.079 38.311 -1.678 1.858 0.169 N5 H8W 20 H8W C6 C19 C 0 1 N N N -3.135 -31.606 38.126 -3.146 1.908 0.266 C6 H8W 21 H8W N15 N2 N 0 1 Y N N -3.219 -25.798 39.306 -4.944 -3.485 -0.931 N15 H8W 22 H8W N16 N3 N 0 1 Y N N -1.978 -25.746 38.810 -3.827 -4.017 -0.279 N16 H8W 23 H8W C18 C20 C 0 1 N N R -0.680 -31.102 37.795 -1.155 0.771 0.993 C18 H8W 24 H8W C23 C21 C 0 1 Y N N 2.899 -32.084 38.324 2.177 0.591 -0.772 C23 H8W 25 H8W C25 C22 C 0 1 N N N 4.364 -32.110 40.301 4.515 0.206 0.035 C25 H8W 26 H8W C26 C23 C 0 1 N N N 4.842 -31.315 41.270 4.843 -1.265 -0.227 C26 H8W 27 H8W O29 O2 O 0 1 N N N 6.720 -31.258 42.762 6.841 -2.625 -0.730 O29 H8W 28 H8W H1 H1 H 0 1 N N N -1.660 -36.680 38.585 -1.241 6.343 -0.713 H1 H8W 29 H8W H2 H2 H 0 1 N N N -1.842 -35.992 36.936 -1.395 5.817 0.981 H2 H8W 30 H8W H3 H3 H 0 1 N N N -0.304 -35.771 37.836 0.127 5.544 0.099 H3 H8W 31 H8W H4 H4 H 0 1 N N N -3.021 -34.607 38.652 -2.562 4.252 -0.547 H4 H8W 32 H8W H5 H5 H 0 1 N N N -1.527 -35.326 40.498 0.221 3.847 -1.733 H5 H8W 33 H8W H6 H6 H 0 1 N N N -0.145 -34.471 39.733 -1.234 2.911 -2.155 H6 H8W 34 H8W H7 H7 H 0 1 N N N -1.532 -33.534 40.383 -1.147 4.646 -2.544 H7 H8W 35 H8W H8 H8 H 0 1 N N N -4.332 -29.877 38.681 -3.566 0.821 -1.543 H8 H8W 36 H8W H9 H9 H 0 1 N N N -3.311 -30.529 40.007 -4.786 0.621 -0.264 H9 H8W 37 H8W H10 H10 H 0 1 N N N 0.885 -28.983 37.383 -0.288 -1.674 1.584 H10 H8W 38 H8W H11 H11 H 0 1 N N N 0.476 -26.567 37.709 -1.307 -3.836 1.119 H11 H8W 39 H8W H12 H12 H 0 1 N N N -4.381 -27.563 39.596 -5.595 -1.514 -1.394 H12 H8W 40 H8W H13 H13 H 0 1 N N N -0.088 -30.770 40.388 0.796 0.315 2.805 H13 H8W 41 H8W H14 H14 H 0 1 N N N 2.100 -31.180 41.488 3.211 0.071 2.397 H14 H8W 42 H8W H15 H15 H 0 1 N N N 1.567 -32.051 36.646 0.149 0.913 -1.368 H15 H8W 43 H8W H16 H16 H 0 1 N N N -2.213 -33.377 36.713 0.005 3.047 0.579 H16 H8W 44 H8W H17 H17 H 0 1 N N N -0.511 -33.465 37.281 -1.441 3.427 1.545 H17 H8W 45 H8W H19 H19 H 0 1 N N N -3.319 -31.412 37.059 -3.514 2.824 -0.197 H19 H8W 46 H8W H20 H20 H 0 1 N N N -3.832 -32.378 38.484 -3.446 1.880 1.313 H20 H8W 47 H8W H22 H22 H 0 1 N N N -0.573 -31.256 36.711 -1.321 1.004 2.045 H22 H8W 48 H8W H23 H23 H 0 1 N N N 3.731 -32.464 37.750 2.565 0.668 -1.777 H23 H8W 49 H8W H24 H24 H 0 1 N N N 4.303 -33.123 40.726 4.799 0.801 -0.834 H24 H8W 50 H8W H25 H25 H 0 1 N N N 5.106 -32.098 39.489 5.068 0.552 0.908 H25 H8W 51 H8W H26 H26 H 0 1 N N N 4.975 -30.297 40.875 4.290 -1.611 -1.100 H26 H8W 52 H8W H27 H27 H 0 1 N N N 4.130 -31.292 42.108 4.560 -1.860 0.642 H27 H8W 53 H8W H28 H28 H 0 1 N N N 7.514 -31.714 43.016 7.795 -2.671 -0.885 H28 H8W 54 H8W H18 H18 H 0 1 N N N -1.468 -24.893 38.699 -3.655 -4.961 -0.136 H18 H8W 55 # 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 H8W C4 N5 SING N N 1 H8W C4 C2 SING N N 2 H8W C24 C23 DOUB Y N 3 H8W C24 C19 SING Y N 4 H8W C10 C11 SING Y N 5 H8W C10 C9 DOUB Y N 6 H8W C18 C9 SING N N 7 H8W C18 N5 SING N N 8 H8W C18 C19 SING N N 9 H8W C1 C2 SING N N 10 H8W C11 C12 DOUB Y N 11 H8W C9 C8 SING Y N 12 H8W C6 N5 SING N N 13 H8W C6 C7 SING N N 14 H8W C23 C22 SING Y N 15 H8W C19 C20 DOUB Y N 16 H8W C12 C13 SING Y N 17 H8W C12 N16 SING Y N 18 H8W C2 C3 SING N N 19 H8W C8 C13 DOUB Y N 20 H8W C8 C7 SING N N 21 H8W C13 C14 SING Y N 22 H8W N16 N15 SING Y N 23 H8W C14 N15 DOUB Y N 24 H8W C22 C25 SING N N 25 H8W C22 C21 DOUB Y N 26 H8W C20 C21 SING Y N 27 H8W C25 C26 SING N N 28 H8W O28 C27 DOUB N N 29 H8W C26 C27 SING N N 30 H8W C27 O29 SING N N 31 H8W C1 H1 SING N N 32 H8W C1 H2 SING N N 33 H8W C1 H3 SING N N 34 H8W C2 H4 SING N N 35 H8W C3 H5 SING N N 36 H8W C3 H6 SING N N 37 H8W C3 H7 SING N N 38 H8W C7 H8 SING N N 39 H8W C7 H9 SING N N 40 H8W C10 H10 SING N N 41 H8W C11 H11 SING N N 42 H8W C14 H12 SING N N 43 H8W C20 H13 SING N N 44 H8W C21 H14 SING N N 45 H8W C24 H15 SING N N 46 H8W C4 H16 SING N N 47 H8W C4 H17 SING N N 48 H8W C6 H19 SING N N 49 H8W C6 H20 SING N N 50 H8W C18 H22 SING N N 51 H8W C23 H23 SING N N 52 H8W C25 H24 SING N N 53 H8W C25 H25 SING N N 54 H8W C26 H26 SING N N 55 H8W C26 H27 SING N N 56 H8W O29 H28 SING N N 57 H8W N16 H18 SING N N 58 # 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 H8W InChI InChI 1.03 "InChI=1S/C23H27N3O2/c1-15(2)14-26-12-11-18-19(8-9-21-20(18)13-24-25-21)23(26)17-6-3-16(4-7-17)5-10-22(27)28/h3-4,6-9,13,15,23H,5,10-12,14H2,1-2H3,(H,24,25)(H,27,28)/t23-/m1/s1" H8W InChIKey InChI 1.03 PXIRDOQOUCTDMZ-HSZRJFAPSA-N H8W SMILES_CANONICAL CACTVS 3.385 "CC(C)CN1CCc2c(ccc3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4" H8W SMILES CACTVS 3.385 "CC(C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC(O)=O)cc4" H8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN1CCc2c(ccc3c2cn[nH]3)[C@H]1c4ccc(cc4)CCC(=O)O" H8W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN1CCc2c(ccc3c2cn[nH]3)C1c4ccc(cc4)CCC(=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 H8W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic 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 H8W "Create component" 2018-11-27 EBI H8W "Initial release" 2019-01-23 RCSB #