data_HVN # _chem_comp.id HVN _chem_comp.name "3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-20 _chem_comp.pdbx_modified_date 2019-11-01 _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 457.564 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVN _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 6QB4 _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 HVN C1 C1 C 0 1 Y N N 60.046 -3.349 8.181 6.391 -0.110 -0.486 C1 HVN 1 HVN C2 C2 C 0 1 N N N 61.889 -2.898 11.147 7.528 -1.168 2.773 C2 HVN 2 HVN C3 C3 C 0 1 Y N N 59.861 -1.983 9.939 5.541 -1.239 1.248 C3 HVN 3 HVN C7 C4 C 0 1 Y N N 58.143 -0.863 7.015 3.755 -2.052 -1.532 C7 HVN 4 HVN C8 C5 C 0 1 Y N N 56.997 -0.346 6.428 2.552 -2.219 -2.203 C8 HVN 5 HVN C9 C6 C 0 1 Y N N 55.738 -0.681 6.910 1.550 -1.300 -2.079 C9 HVN 6 HVN C10 C7 C 0 1 Y N N 55.618 -1.533 8.009 1.729 -0.171 -1.267 C10 HVN 7 HVN C11 C8 C 0 1 Y N N 54.505 -2.014 8.785 0.903 0.932 -0.942 C11 HVN 8 HVN C12 C9 C 0 1 N N N 53.056 -1.811 8.434 -0.498 1.172 -1.443 C12 HVN 9 HVN C13 C10 C 0 1 N N N 52.508 -2.916 7.537 -1.500 0.526 -0.484 C13 HVN 10 HVN C14 C11 C 0 1 N N N 51.822 -2.400 6.301 -2.922 0.769 -0.993 C14 HVN 11 HVN C15 C12 C 0 1 N N R 52.233 -1.628 4.078 -5.225 0.422 -0.426 C15 HVN 12 HVN C16 C13 C 0 1 N N N 53.211 -2.367 3.146 -5.668 1.722 0.243 C16 HVN 13 HVN C19 C14 C 0 1 Y N N 51.857 0.120 2.299 -7.295 -0.551 0.653 C19 HVN 14 HVN C20 C15 C 0 1 Y N N 51.378 1.373 1.911 -8.032 -1.657 1.055 C20 HVN 15 HVN C21 C16 C 0 1 Y N N 50.823 2.239 2.842 -7.548 -2.933 0.852 C21 HVN 16 HVN C22 C17 C 0 1 Y N N 50.737 1.863 4.166 -6.319 -3.113 0.245 C22 HVN 17 HVN C24 C18 C 0 1 Y N N 51.806 -0.245 3.653 -6.073 -0.730 0.044 C24 HVN 18 HVN C27 C19 C 0 1 N N N 54.387 -3.609 10.841 1.111 2.993 0.484 C27 HVN 19 HVN O1 O1 O 0 1 N N N 54.951 -3.714 11.921 1.900 3.706 1.313 O1 HVN 20 HVN O2 O2 O 0 1 N N N 53.213 -4.132 10.600 -0.007 3.390 0.217 O2 HVN 21 HVN C25 C20 C 0 1 Y N N 55.027 -2.858 9.748 1.602 1.736 -0.097 C25 HVN 22 HVN N2 N1 N 0 1 Y N N 56.403 -2.854 9.661 2.847 1.182 0.129 N2 HVN 23 HVN C26 C21 C 0 1 Y N N 56.782 -2.043 8.616 2.944 0.010 -0.581 C26 HVN 24 HVN C6 C22 C 0 1 Y N N 58.059 -1.683 8.145 3.961 -0.945 -0.721 C6 HVN 25 HVN C5 C23 C 0 1 Y N N 59.286 -2.287 8.720 5.249 -0.776 -0.002 C5 HVN 26 HVN C4 C24 C 0 1 N N N 59.477 -0.954 10.949 4.614 -2.014 2.149 C4 HVN 27 HVN N1 N2 N 0 1 Y N N 60.911 -2.816 10.067 6.808 -0.877 1.531 N1 HVN 28 HVN N N3 N 0 1 Y N N 61.040 -3.650 8.993 7.318 -0.173 0.433 N HVN 29 HVN C C25 C 0 1 N N N 59.885 -4.100 6.900 6.524 0.555 -1.832 C HVN 30 HVN O O3 O 0 1 N N N 52.732 -1.739 5.418 -3.858 0.166 -0.097 O HVN 31 HVN C23 C26 C 0 1 Y N N 51.211 0.624 4.567 -5.587 -2.015 -0.157 C23 HVN 32 HVN C18 C27 C 0 1 N N N 52.447 -0.825 1.284 -7.877 0.812 0.917 C18 HVN 33 HVN C17 C28 C 0 1 N N N 53.616 -1.603 1.882 -7.183 1.868 0.059 C17 HVN 34 HVN H1 H1 H 0 1 N N N 62.632 -3.675 10.912 8.049 -2.121 2.676 H1 HVN 35 HVN H2 H2 H 0 1 N N N 62.395 -1.928 11.257 8.252 -0.377 2.968 H2 HVN 36 HVN H3 H3 H 0 1 N N N 61.377 -3.153 12.087 6.819 -1.224 3.600 H3 HVN 37 HVN H4 H4 H 0 1 N N N 59.110 -0.630 6.595 4.535 -2.792 -1.639 H4 HVN 38 HVN H5 H5 H 0 1 N N N 57.085 0.325 5.586 2.406 -3.086 -2.830 H5 HVN 39 HVN H6 H6 H 0 1 N N N 54.853 -0.283 6.435 0.619 -1.443 -2.607 H6 HVN 40 HVN H7 H7 H 0 1 N N N 52.952 -0.849 7.911 -0.686 2.244 -1.497 H7 HVN 41 HVN H8 H8 H 0 1 N N N 52.468 -1.788 9.364 -0.609 0.733 -2.435 H8 HVN 42 HVN H9 H9 H 0 1 N N N 51.784 -3.508 8.116 -1.311 -0.546 -0.431 H9 HVN 43 HVN H10 H10 H 0 1 N N N 53.344 -3.560 7.228 -1.388 0.965 0.507 H10 HVN 44 HVN H11 H11 H 0 1 N N N 51.039 -1.688 6.601 -3.110 1.842 -1.047 H11 HVN 45 HVN H12 H12 H 0 1 N N N 51.364 -3.247 5.769 -3.033 0.331 -1.985 H12 HVN 46 HVN H13 H13 H 0 1 N N N 51.313 -2.231 4.051 -5.322 0.523 -1.507 H13 HVN 47 HVN H14 H14 H 0 1 N N N 52.737 -3.310 2.836 -5.429 1.689 1.305 H14 HVN 48 HVN H15 H15 H 0 1 N N N 54.125 -2.586 3.718 -5.159 2.566 -0.222 H15 HVN 49 HVN H16 H16 H 0 1 N N N 51.440 1.671 0.875 -8.992 -1.518 1.530 H16 HVN 50 HVN H17 H17 H 0 1 N N N 50.459 3.207 2.530 -8.127 -3.789 1.168 H17 HVN 51 HVN H18 H18 H 0 1 N N N 50.300 2.534 4.891 -5.935 -4.109 0.086 H18 HVN 52 HVN H19 H19 H 0 1 N N N 54.407 -4.217 12.515 1.533 4.526 1.671 H19 HVN 53 HVN H20 H20 H 0 1 N N N 57.025 -3.359 10.260 3.538 1.558 0.695 H20 HVN 54 HVN H21 H21 H 0 1 N N N 58.769 -1.392 11.668 4.048 -1.320 2.772 H21 HVN 55 HVN H22 H22 H 0 1 N N N 60.376 -0.611 11.482 3.925 -2.602 1.543 H22 HVN 56 HVN H23 H23 H 0 1 N N N 59.004 -0.101 10.441 5.198 -2.679 2.786 H23 HVN 57 HVN H24 H24 H 0 1 N N N 60.681 -4.854 6.814 6.212 1.597 -1.755 H24 HVN 58 HVN H25 H25 H 0 1 N N N 58.905 -4.599 6.889 7.563 0.511 -2.158 H25 HVN 59 HVN H26 H26 H 0 1 N N N 59.950 -3.400 6.054 5.893 0.039 -2.556 H26 HVN 60 HVN H27 H27 H 0 1 N N N 51.118 0.327 5.601 -4.627 -2.157 -0.631 H27 HVN 61 HVN H28 H28 H 0 1 N N N 52.804 -0.248 0.418 -8.941 0.800 0.682 H28 HVN 62 HVN H29 H29 H 0 1 N N N 51.672 -1.534 0.958 -7.745 1.061 1.970 H29 HVN 63 HVN H30 H30 H 0 1 N N N 53.983 -2.322 1.135 -7.498 2.862 0.375 H30 HVN 64 HVN H31 H31 H 0 1 N N N 54.420 -0.896 2.137 -7.442 1.717 -0.989 H31 HVN 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 HVN C18 C17 SING N N 1 HVN C18 C19 SING N N 2 HVN C17 C16 SING N N 3 HVN C20 C19 DOUB Y N 4 HVN C20 C21 SING Y N 5 HVN C19 C24 SING Y N 6 HVN C21 C22 DOUB Y N 7 HVN C16 C15 SING N N 8 HVN C24 C15 SING N N 9 HVN C24 C23 DOUB Y N 10 HVN C15 O SING N N 11 HVN C22 C23 SING Y N 12 HVN O C14 SING N N 13 HVN C14 C13 SING N N 14 HVN C8 C9 DOUB Y N 15 HVN C8 C7 SING Y N 16 HVN C C1 SING N N 17 HVN C9 C10 SING Y N 18 HVN C7 C6 DOUB Y N 19 HVN C13 C12 SING N N 20 HVN C10 C26 DOUB Y N 21 HVN C10 C11 SING Y N 22 HVN C6 C26 SING Y N 23 HVN C6 C5 SING N N 24 HVN C1 C5 SING Y N 25 HVN C1 N DOUB Y N 26 HVN C12 C11 SING N N 27 HVN C26 N2 SING Y N 28 HVN C5 C3 DOUB Y N 29 HVN C11 C25 DOUB Y N 30 HVN N N1 SING Y N 31 HVN N2 C25 SING Y N 32 HVN C25 C27 SING N N 33 HVN C3 N1 SING Y N 34 HVN C3 C4 SING N N 35 HVN N1 C2 SING N N 36 HVN O2 C27 DOUB N N 37 HVN C27 O1 SING N N 38 HVN C2 H1 SING N N 39 HVN C2 H2 SING N N 40 HVN C2 H3 SING N N 41 HVN C7 H4 SING N N 42 HVN C8 H5 SING N N 43 HVN C9 H6 SING N N 44 HVN C12 H7 SING N N 45 HVN C12 H8 SING N N 46 HVN C13 H9 SING N N 47 HVN C13 H10 SING N N 48 HVN C14 H11 SING N N 49 HVN C14 H12 SING N N 50 HVN C15 H13 SING N N 51 HVN C16 H14 SING N N 52 HVN C16 H15 SING N N 53 HVN C20 H16 SING N N 54 HVN C21 H17 SING N N 55 HVN C22 H18 SING N N 56 HVN O1 H19 SING N N 57 HVN N2 H20 SING N N 58 HVN C4 H21 SING N N 59 HVN C4 H22 SING N N 60 HVN C4 H23 SING N N 61 HVN C H24 SING N N 62 HVN C H25 SING N N 63 HVN C H26 SING N N 64 HVN C23 H27 SING N N 65 HVN C18 H28 SING N N 66 HVN C18 H29 SING N N 67 HVN C17 H30 SING N N 68 HVN C17 H31 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 HVN InChI InChI 1.03 "InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1" HVN InChIKey InChI 1.03 QINAZSGHTVBAAJ-XMMPIXPASA-N HVN SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5ccccc45)c([nH]c23)C(O)=O" HVN SMILES CACTVS 3.385 "Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O" HVN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CCCO[C@@H]4CCCc5c4cccc5)C(=O)O" HVN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CCCOC4CCCc5c4cccc5)C(=O)O" # _pdbx_chem_comp_identifier.comp_id HVN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic 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 HVN "Create component" 2018-12-20 EBI HVN "Initial release" 2019-11-06 RCSB ##