data_7SK # _chem_comp.id 7SK _chem_comp.name "(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-24 _chem_comp.pdbx_modified_date 2016-10-28 _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 393.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SK _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 5KGX _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 7SK C10 C1 C 0 1 N N N 12.694 -46.084 -13.792 -1.701 -1.350 1.757 C10 7SK 1 7SK C13 C2 C 0 1 Y N N 9.758 -46.556 -15.853 -0.200 1.050 -0.199 C13 7SK 2 7SK C15 C3 C 0 1 Y N N 8.710 -44.605 -16.757 1.342 -0.473 -1.433 C15 7SK 3 7SK C17 C4 C 0 1 Y N N 7.995 -42.838 -15.280 3.606 -0.795 -0.692 C17 7SK 4 7SK C20 C5 C 0 1 N N N 7.567 -41.680 -12.713 5.589 -0.653 1.261 C20 7SK 5 7SK C21 C6 C 0 1 N N N 8.330 -42.982 -12.746 4.488 0.407 1.344 C21 7SK 6 7SK C22 C7 C 0 1 Y N N 8.464 -43.560 -14.185 3.394 0.082 0.359 C22 7SK 7 7SK C24 C8 C 0 1 Y N N 9.154 -47.740 -16.288 -0.501 2.486 -0.313 C24 7SK 8 7SK C26 C9 C 0 1 Y N N 7.544 -49.377 -17.054 -0.333 4.856 -0.624 C26 7SK 9 7SK C28 C10 C 0 1 Y N N 9.856 -49.991 -16.736 -2.465 3.876 -0.107 C28 7SK 10 7SK C01 C11 C 0 1 N N N 12.591 -48.784 -15.853 -3.775 1.040 0.467 C01 7SK 11 7SK N02 N1 N 0 1 Y N N 11.308 -48.105 -15.940 -2.374 1.351 0.171 N02 7SK 12 7SK C03 C12 C 0 1 Y N N 11.096 -46.830 -15.650 -1.369 0.429 0.089 C03 7SK 13 7SK C04 C13 C 0 1 N N S 12.116 -45.793 -15.181 -1.536 -1.056 0.289 C04 7SK 14 7SK O05 O1 O 0 1 N N N 13.158 -45.765 -16.120 -2.693 -1.505 -0.420 O05 7SK 15 7SK C06 C14 C 0 1 N N N 13.000 -45.186 -17.400 -2.605 -2.855 -0.879 C06 7SK 16 7SK C07 C15 C 0 1 N N N 12.104 -43.948 -17.451 -2.418 -3.789 0.317 C07 7SK 17 7SK C08 C16 C 0 1 N N N 14.381 -44.719 -17.855 -3.892 -3.226 -1.620 C08 7SK 18 7SK C09 C17 C 0 1 N N N 12.522 -46.235 -18.406 -1.413 -2.995 -1.828 C09 7SK 19 7SK O11 O2 O 0 1 N N N 13.919 -45.907 -13.566 -2.741 -1.805 2.169 O11 7SK 20 7SK O12 O3 O 0 1 N N N 11.945 -46.491 -12.862 -0.690 -1.111 2.607 O12 7SK 21 7SK C14 C18 C 0 1 Y N N 9.164 -45.327 -15.660 1.125 0.407 -0.373 C14 7SK 22 7SK C16 C19 C 0 1 Y N N 8.125 -43.364 -16.567 2.575 -1.068 -1.587 C16 7SK 23 7SK O18 O4 O 0 1 N N N 7.391 -41.551 -15.120 4.804 -1.407 -0.881 O18 7SK 24 7SK C19 C20 C 0 1 N N N 7.735 -40.874 -13.965 5.945 -0.863 -0.216 C19 7SK 25 7SK C23 C21 C 0 1 Y N N 9.055 -44.806 -14.374 2.157 0.680 0.520 C23 7SK 26 7SK C25 C22 C 0 1 Y N N 7.842 -48.079 -16.654 0.266 3.616 -0.591 C25 7SK 27 7SK C27 C23 C 0 1 Y N N 8.554 -50.331 -17.091 -1.694 4.983 -0.382 C27 7SK 28 7SK C29 C24 C 0 1 Y N N 10.157 -48.680 -16.328 -1.879 2.614 -0.068 C29 7SK 29 7SK H151 H1 H 0 0 N N N 8.813 -45.010 -17.753 0.544 -0.692 -2.127 H151 7SK 30 7SK H201 H2 H 0 0 N N N 7.926 -41.084 -11.861 6.469 -0.313 1.806 H201 7SK 31 7SK H202 H3 H 0 0 N N N 6.498 -41.903 -12.580 5.231 -1.589 1.689 H202 7SK 32 7SK H212 H4 H 0 0 N N N 7.802 -43.716 -12.119 4.075 0.423 2.353 H212 7SK 33 7SK H211 H5 H 0 0 N N N 9.338 -42.810 -12.340 4.908 1.385 1.109 H211 7SK 34 7SK H261 H6 H 0 0 N N N 6.535 -49.642 -17.334 0.259 5.733 -0.839 H261 7SK 35 7SK H281 H7 H 0 0 N N N 10.637 -50.736 -16.774 -3.523 3.986 0.079 H281 7SK 36 7SK H012 H8 H 0 0 N N N 13.359 -48.075 -15.509 -3.935 1.078 1.545 H012 7SK 37 7SK H013 H9 H 0 0 N N N 12.517 -49.618 -15.140 -4.420 1.770 -0.022 H013 7SK 38 7SK H011 H10 H 0 0 N N N 12.868 -49.172 -16.844 -4.012 0.042 0.099 H011 7SK 39 7SK H041 H11 H 0 0 N N N 11.618 -44.813 -15.146 -0.655 -1.574 -0.089 H041 7SK 40 7SK H071 H12 H 0 0 N N N 12.462 -43.206 -16.722 -3.268 -3.690 0.993 H071 7SK 41 7SK H073 H13 H 0 0 N N N 12.135 -43.514 -18.461 -2.352 -4.819 -0.033 H073 7SK 42 7SK H072 H14 H 0 0 N N N 11.070 -44.233 -17.206 -1.502 -3.525 0.845 H072 7SK 43 7SK H083 H15 H 0 0 N N N 14.761 -43.961 -17.155 -4.025 -2.560 -2.472 H083 7SK 44 7SK H082 H16 H 0 0 N N N 15.069 -45.577 -17.876 -3.825 -4.256 -1.970 H082 7SK 45 7SK H081 H17 H 0 0 N N N 14.307 -44.283 -18.862 -4.742 -3.126 -0.944 H081 7SK 46 7SK H093 H18 H 0 0 N N N 11.526 -46.598 -18.112 -0.496 -2.730 -1.300 H093 7SK 47 7SK H092 H19 H 0 0 N N N 12.467 -45.784 -19.408 -1.346 -4.025 -2.178 H092 7SK 48 7SK H091 H20 H 0 0 N N N 13.229 -47.077 -18.421 -1.546 -2.329 -2.680 H091 7SK 49 7SK H1 H21 H 0 1 N N N 12.458 -46.612 -12.071 -0.841 -1.319 3.539 H1 7SK 50 7SK H161 H22 H 0 0 N N N 7.768 -42.801 -17.417 2.743 -1.750 -2.407 H161 7SK 51 7SK H192 H23 H 0 0 N N N 8.790 -40.571 -14.043 6.212 0.092 -0.669 H192 7SK 52 7SK H191 H24 H 0 0 N N N 7.101 -39.978 -13.887 6.782 -1.555 -0.298 H191 7SK 53 7SK H231 H25 H 0 0 N N N 9.427 -45.365 -13.528 1.992 1.362 1.342 H231 7SK 54 7SK H251 H26 H 0 0 N N N 7.063 -47.331 -16.625 1.325 3.520 -0.779 H251 7SK 55 7SK H271 H27 H 0 0 N N N 8.327 -51.342 -17.397 -2.152 5.961 -0.411 H271 7SK 56 # 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 7SK C09 C06 SING N N 1 7SK C08 C06 SING N N 2 7SK C07 C06 SING N N 3 7SK C06 O05 SING N N 4 7SK C27 C26 DOUB Y N 5 7SK C27 C28 SING Y N 6 7SK C26 C25 SING Y N 7 7SK C15 C16 DOUB Y N 8 7SK C15 C14 SING Y N 9 7SK C28 C29 DOUB Y N 10 7SK C25 C24 DOUB Y N 11 7SK C16 C17 SING Y N 12 7SK C29 C24 SING Y N 13 7SK C29 N02 SING Y N 14 7SK C24 C13 SING Y N 15 7SK O05 C04 SING N N 16 7SK N02 C01 SING N N 17 7SK N02 C03 SING Y N 18 7SK C13 C14 SING N N 19 7SK C13 C03 DOUB Y N 20 7SK C14 C23 DOUB Y N 21 7SK C03 C04 SING N N 22 7SK C17 O18 SING N N 23 7SK C17 C22 DOUB Y N 24 7SK C04 C10 SING N N 25 7SK O18 C19 SING N N 26 7SK C23 C22 SING Y N 27 7SK C22 C21 SING N N 28 7SK C19 C20 SING N N 29 7SK C10 O11 DOUB N N 30 7SK C10 O12 SING N N 31 7SK C21 C20 SING N N 32 7SK C15 H151 SING N N 33 7SK C20 H201 SING N N 34 7SK C20 H202 SING N N 35 7SK C21 H212 SING N N 36 7SK C21 H211 SING N N 37 7SK C26 H261 SING N N 38 7SK C28 H281 SING N N 39 7SK C01 H012 SING N N 40 7SK C01 H013 SING N N 41 7SK C01 H011 SING N N 42 7SK C04 H041 SING N N 43 7SK C07 H071 SING N N 44 7SK C07 H073 SING N N 45 7SK C07 H072 SING N N 46 7SK C08 H083 SING N N 47 7SK C08 H082 SING N N 48 7SK C08 H081 SING N N 49 7SK C09 H093 SING N N 50 7SK C09 H092 SING N N 51 7SK C09 H091 SING N N 52 7SK O12 H1 SING N N 53 7SK C16 H161 SING N N 54 7SK C19 H192 SING N N 55 7SK C19 H191 SING N N 56 7SK C23 H231 SING N N 57 7SK C25 H251 SING N N 58 7SK C27 H271 SING N N 59 # 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 7SK SMILES ACDLabs 12.01 "C(=O)(O)C(c4c(c2ccc1OCCCc1c2)c3ccccc3n4C)OC(C)(C)C" 7SK InChI InChI 1.03 "InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/t22-/m0/s1" 7SK InChIKey InChI 1.03 JEETZBQOULTRJG-QFIPXVFZSA-N 7SK SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O" 7SK SMILES CACTVS 3.385 "Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O" 7SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O" 7SK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)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 7SK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid" 7SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic 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 7SK "Create component" 2016-10-24 RCSB 7SK "Initial release" 2016-11-02 RCSB #