data_RPM # _chem_comp.id RPM _chem_comp.name "5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-20 _chem_comp.pdbx_modified_date 2020-07-10 _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 375.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPM _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 6VV7 _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 RPM C10 C1 C 0 1 N N N 10.610 7.491 29.604 0.603 -1.149 0.009 C10 RPM 1 RPM C13 C2 C 0 1 Y N N 11.577 10.919 30.301 -2.982 -0.369 -0.250 C13 RPM 2 RPM C15 C3 C 0 1 N N N 13.871 11.588 29.241 -3.988 -2.715 -0.292 C15 RPM 3 RPM C21 C4 C 0 1 Y N N 9.647 10.951 31.673 -2.728 2.057 -0.038 C21 RPM 4 RPM C22 C5 C 0 1 Y N N 8.613 10.721 30.780 -1.786 2.267 -1.036 C22 RPM 5 RPM C24 C6 C 0 1 Y N N 7.226 9.955 32.584 -1.275 4.411 -0.100 C24 RPM 6 RPM C26 C7 C 0 1 Y N N 9.468 10.685 33.020 -2.940 3.030 0.929 C26 RPM 7 RPM C28 C8 C 0 1 Y N N 9.195 6.887 26.745 3.948 0.786 0.301 C28 RPM 8 RPM C01 C9 C 0 1 N N N 7.569 8.175 25.300 5.073 2.968 -0.096 C01 RPM 9 RPM C02 C10 C 0 1 Y N N 8.398 6.933 25.610 5.065 1.461 -0.106 C02 RPM 10 RPM C03 C11 C 0 1 Y N N 8.357 5.843 24.754 6.192 0.769 -0.527 C03 RPM 11 RPM C04 C12 C 0 1 Y N N 9.109 4.714 25.033 6.206 -0.608 -0.544 C04 RPM 12 RPM C05 C13 C 0 1 Y N N 9.912 4.668 26.181 5.080 -1.316 -0.134 C05 RPM 13 RPM C07 C14 C 0 1 Y N N 11.283 4.089 27.773 3.513 -2.822 0.433 C07 RPM 14 RPM C08 C15 C 0 1 Y N N 10.852 5.375 28.078 2.949 -1.625 0.656 C08 RPM 15 RPM C09 C16 C 0 1 N N N 11.311 6.161 29.317 1.559 -1.372 1.182 C09 RPM 16 RPM C11 C17 C 0 1 N N N 11.554 8.549 30.181 -0.808 -0.893 0.543 C11 RPM 17 RPM C14 C18 C 0 1 Y N N 12.688 11.747 30.195 -4.043 -1.259 -0.121 C14 RPM 18 RPM C18 C19 C 0 1 Y N N 12.539 12.756 31.130 -5.188 -0.493 0.207 C18 RPM 19 RPM C23 C20 C 0 1 Y N N 7.404 10.222 31.237 -1.062 3.443 -1.064 C23 RPM 20 RPM C25 C21 C 0 1 Y N N 8.259 10.187 33.477 -2.214 4.205 0.895 C25 RPM 21 RPM C27 C22 C 0 1 Y N N 9.963 5.746 27.042 3.941 -0.610 0.293 C27 RPM 22 RPM N06 N1 N 0 1 Y N N 10.711 3.701 26.648 4.787 -2.657 -0.037 N06 RPM 23 RPM N19 N2 N 0 1 Y N N 11.398 12.550 31.759 -4.834 0.760 0.269 N19 RPM 24 RPM N20 N3 N 0 1 Y N N 10.807 11.430 31.254 -3.468 0.867 -0.011 N20 RPM 25 RPM O12 O1 O 0 1 N N N 11.318 9.771 29.534 -1.701 -0.685 -0.553 O12 RPM 26 RPM O16 O2 O 0 1 N N N 13.845 10.713 28.337 -2.935 -3.254 -0.575 O16 RPM 27 RPM O17 O3 O 0 1 N N N 14.874 12.340 29.360 -5.103 -3.456 -0.135 O17 RPM 28 RPM H1 H1 H 0 1 N N N 10.186 7.874 28.664 0.934 -0.288 -0.571 H1 RPM 29 RPM H2 H2 H 0 1 N N N 9.800 7.312 30.326 0.595 -2.034 -0.627 H2 RPM 30 RPM H3 H3 H 0 1 N N N 8.749 10.930 29.729 -1.618 1.512 -1.789 H3 RPM 31 RPM H4 H4 H 0 1 N N N 6.283 9.566 32.938 -0.709 5.330 -0.123 H4 RPM 32 RPM H5 H5 H 0 1 N N N 10.273 10.866 33.716 -3.672 2.870 1.706 H5 RPM 33 RPM H6 H6 H 0 1 N N N 9.226 7.738 27.409 3.077 1.331 0.632 H6 RPM 34 RPM H7 H7 H 0 1 N N N 6.577 8.080 25.766 5.431 3.323 0.870 H7 RPM 35 RPM H8 H8 H 0 1 N N N 8.078 9.065 25.700 5.731 3.333 -0.884 H8 RPM 36 RPM H9 H9 H 0 1 N N N 7.454 8.277 24.211 4.062 3.338 -0.268 H9 RPM 37 RPM H10 H10 H 0 1 N N N 7.738 5.874 23.869 7.067 1.316 -0.846 H10 RPM 38 RPM H11 H11 H 0 1 N N N 9.077 3.867 24.364 7.088 -1.137 -0.873 H11 RPM 39 RPM H12 H12 H 0 1 N N N 11.974 3.503 28.361 3.033 -3.775 0.604 H12 RPM 40 RPM H13 H13 H 0 1 N N N 11.162 5.513 30.193 1.567 -0.487 1.818 H13 RPM 41 RPM H14 H14 H 0 1 N N N 12.384 6.372 29.196 1.228 -2.233 1.762 H14 RPM 42 RPM H15 H15 H 0 1 N N N 12.597 8.241 30.018 -1.139 -1.754 1.123 H15 RPM 43 RPM H16 H16 H 0 1 N N N 11.368 8.660 31.259 -0.800 -0.007 1.179 H16 RPM 44 RPM H17 H17 H 0 1 N N N 13.231 13.565 31.312 -6.182 -0.880 0.377 H17 RPM 45 RPM H18 H18 H 0 1 N N N 6.598 10.041 30.541 -0.329 3.608 -1.840 H18 RPM 46 RPM H19 H19 H 0 1 N N N 8.122 9.980 34.528 -2.378 4.962 1.647 H19 RPM 47 RPM H20 H20 H 0 1 N N N 10.854 2.814 26.209 5.394 -3.378 -0.267 H20 RPM 48 RPM H21 H21 H 0 1 N N N 15.517 12.119 28.696 -5.017 -4.411 -0.258 H21 RPM 49 # # 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 RPM C03 C04 DOUB Y N 1 RPM C03 C02 SING Y N 2 RPM C04 C05 SING Y N 3 RPM C01 C02 SING N N 4 RPM C02 C28 DOUB Y N 5 RPM C05 N06 SING Y N 6 RPM C05 C27 DOUB Y N 7 RPM N06 C07 SING Y N 8 RPM C28 C27 SING Y N 9 RPM C27 C08 SING Y N 10 RPM C07 C08 DOUB Y N 11 RPM C08 C09 SING N N 12 RPM O16 C15 DOUB N N 13 RPM C15 O17 SING N N 14 RPM C15 C14 SING N N 15 RPM C09 C10 SING N N 16 RPM O12 C11 SING N N 17 RPM O12 C13 SING N N 18 RPM C10 C11 SING N N 19 RPM C14 C13 DOUB Y N 20 RPM C14 C18 SING Y N 21 RPM C13 N20 SING Y N 22 RPM C22 C23 DOUB Y N 23 RPM C22 C21 SING Y N 24 RPM C18 N19 DOUB Y N 25 RPM C23 C24 SING Y N 26 RPM N20 C21 SING N N 27 RPM N20 N19 SING Y N 28 RPM C21 C26 DOUB Y N 29 RPM C24 C25 DOUB Y N 30 RPM C26 C25 SING Y N 31 RPM C10 H1 SING N N 32 RPM C10 H2 SING N N 33 RPM C22 H3 SING N N 34 RPM C24 H4 SING N N 35 RPM C26 H5 SING N N 36 RPM C28 H6 SING N N 37 RPM C01 H7 SING N N 38 RPM C01 H8 SING N N 39 RPM C01 H9 SING N N 40 RPM C03 H10 SING N N 41 RPM C04 H11 SING N N 42 RPM C07 H12 SING N N 43 RPM C09 H13 SING N N 44 RPM C09 H14 SING N N 45 RPM C11 H15 SING N N 46 RPM C11 H16 SING N N 47 RPM C18 H17 SING N N 48 RPM C23 H18 SING N N 49 RPM C25 H19 SING N N 50 RPM N06 H20 SING N N 51 RPM O17 H21 SING N N 52 # # 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 RPM SMILES ACDLabs 12.01 "C(COc2n(c1ccccc1)ncc2C(O)=O)Cc4cnc3ccc(cc34)C" RPM InChI InChI 1.03 "InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27)" RPM InChIKey InChI 1.03 MVRSNUITEJHBIY-UHFFFAOYSA-N RPM SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1" RPM SMILES CACTVS 3.385 "Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1" RPM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc4)C(=O)O" RPM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc4)C(=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 RPM "SYSTEMATIC NAME" ACDLabs 12.01 "5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid" RPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[3-(5-methyl-1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-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 RPM "Create component" 2020-02-20 RCSB RPM "Initial release" 2020-07-15 RCSB ##