data_CJY # _chem_comp.id CJY _chem_comp.name "3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-27 _chem_comp.pdbx_modified_date 2017-09-29 _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 345.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJY _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 6B4L _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 CJY C4 C1 C 0 1 Y N N 13.598 -12.665 13.173 5.629 2.882 0.209 C4 CJY 1 CJY C5 C2 C 0 1 Y N N 10.097 -8.929 9.135 -4.685 -0.415 -2.330 C5 CJY 2 CJY C6 C3 C 0 1 Y N N 12.038 -5.873 8.737 -6.706 0.423 0.635 C6 CJY 3 CJY C7 C4 C 0 1 Y N N 11.732 -5.889 11.476 -4.124 0.577 1.692 C7 CJY 4 CJY C8 C5 C 0 1 Y N N 12.812 -10.398 13.489 3.533 2.268 -0.765 C8 CJY 5 CJY C10 C6 C 0 1 Y N N 12.738 -13.136 14.141 5.825 1.599 0.671 C10 CJY 6 CJY C13 C7 C 0 1 Y N N 11.167 -6.901 10.713 -4.295 0.239 0.340 C13 CJY 7 CJY C15 C8 C 0 1 Y N N 11.012 -10.206 15.333 2.942 -0.228 -0.434 C15 CJY 8 CJY C17 C9 C 0 1 Y N N 10.446 -7.933 11.292 -3.189 -0.016 -0.496 C17 CJY 9 CJY C20 C10 C 0 1 N N N 9.233 -8.548 13.259 -0.857 -0.209 -0.912 C20 CJY 10 CJY C24 C11 C 0 1 N N N 9.462 -11.094 17.178 3.147 -2.611 0.343 C24 CJY 11 CJY C1 C12 C 0 1 Y N N 12.604 -4.873 9.509 -6.502 0.743 1.942 C1 CJY 12 CJY C2 C13 C 0 1 Y N N 12.451 -4.880 10.878 -5.215 0.817 2.470 C2 CJY 13 CJY C3 C14 C 0 1 Y N N 13.627 -11.322 12.861 4.485 3.210 -0.506 C3 CJY 14 CJY C9 C15 C 0 1 Y N N 10.797 -7.901 8.550 -5.774 -0.170 -1.552 C9 CJY 15 CJY C11 C16 C 0 1 Y N N 9.920 -8.950 10.501 -3.397 -0.342 -1.807 C11 CJY 16 CJY C12 C17 C 0 1 Y N N 11.323 -6.891 9.335 -5.604 0.163 -0.197 C12 CJY 17 CJY C14 C18 C 0 1 Y N N 11.949 -10.850 14.473 3.713 0.953 -0.317 C14 CJY 18 CJY C16 C19 C 0 1 Y N N 11.934 -12.202 14.768 4.870 0.618 0.414 C16 CJY 19 CJY C23 C20 C 0 1 Y N N 10.456 -11.188 16.140 3.603 -1.220 0.221 C23 CJY 20 CJY C18 C21 C 0 1 N N N 10.707 -8.754 15.344 1.625 -0.363 -1.153 C18 CJY 21 CJY C19 C22 C 0 1 N N N 9.348 -8.409 14.766 0.480 -0.072 -0.181 C19 CJY 22 CJY N22 N1 N 0 1 Y N N 11.025 -12.379 15.776 4.783 -0.716 0.734 N22 CJY 23 CJY O25 O1 O 0 1 N N N 9.032 -10.090 17.725 3.893 -3.508 1.020 O25 CJY 24 CJY O26 O2 O 0 1 N N N 9.057 -12.338 17.513 2.098 -2.954 -0.167 O26 CJY 25 CJY O21 O3 O 0 1 N N N 10.352 -7.889 12.688 -1.926 0.063 -0.003 O21 CJY 26 CJY H1 H1 H 0 1 N N N 14.253 -13.351 12.656 6.371 3.641 0.410 H1 CJY 27 CJY H2 H2 H 0 1 N N N 9.686 -9.719 8.524 -4.822 -0.675 -3.370 H2 CJY 28 CJY H3 H3 H 0 1 N N N 12.156 -5.857 7.664 -7.709 0.368 0.239 H3 CJY 29 CJY H4 H4 H 0 1 N N N 11.606 -5.893 12.549 -3.131 0.647 2.113 H4 CJY 30 CJY H5 H5 H 0 1 N N N 12.848 -9.353 13.219 2.648 2.532 -1.326 H5 CJY 31 CJY H6 H6 H 0 1 N N N 12.694 -14.184 14.398 6.715 1.354 1.230 H6 CJY 32 CJY H7 H7 H 0 1 N N N 8.301 -8.080 12.908 -0.893 0.501 -1.738 H7 CJY 33 CJY H8 H8 H 0 1 N N N 9.238 -9.611 12.978 -0.957 -1.223 -1.299 H8 CJY 34 CJY H9 H9 H 0 1 N N N 13.168 -4.083 9.036 -7.351 0.942 2.580 H9 CJY 35 CJY H10 H10 H 0 1 N N N 12.893 -4.098 11.478 -5.081 1.073 3.511 H10 CJY 36 CJY H11 H11 H 0 1 N N N 14.311 -10.979 12.099 4.348 4.221 -0.861 H11 CJY 37 CJY H12 H12 H 0 1 N N N 10.936 -7.882 7.479 -6.767 -0.231 -1.974 H12 CJY 38 CJY H13 H13 H 0 1 N N N 9.371 -9.759 10.960 -2.550 -0.546 -2.445 H13 CJY 39 CJY H14 H14 H 0 1 N N N 11.477 -8.234 14.755 1.589 0.347 -1.980 H14 CJY 40 CJY H15 H15 H 0 1 N N N 10.741 -8.401 16.385 1.524 -1.377 -1.540 H15 CJY 41 CJY H16 H16 H 0 1 N N N 9.121 -7.366 15.030 0.581 0.942 0.206 H16 CJY 42 CJY H17 H17 H 0 1 N N N 8.603 -9.074 15.227 0.517 -0.782 0.646 H17 CJY 43 CJY H18 H18 H 0 1 N N N 10.805 -13.262 16.192 5.442 -1.220 1.237 H18 CJY 44 CJY H19 H19 H 0 1 N N N 8.399 -10.337 18.389 3.552 -4.411 1.073 H19 CJY 45 # 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 CJY C9 C5 DOUB Y N 1 CJY C9 C12 SING Y N 2 CJY C6 C12 DOUB Y N 3 CJY C6 C1 SING Y N 4 CJY C5 C11 SING Y N 5 CJY C12 C13 SING Y N 6 CJY C1 C2 DOUB Y N 7 CJY C11 C17 DOUB Y N 8 CJY C13 C17 SING Y N 9 CJY C13 C7 DOUB Y N 10 CJY C2 C7 SING Y N 11 CJY C17 O21 SING N N 12 CJY O21 C20 SING N N 13 CJY C3 C4 DOUB Y N 14 CJY C3 C8 SING Y N 15 CJY C4 C10 SING Y N 16 CJY C20 C19 SING N N 17 CJY C8 C14 DOUB Y N 18 CJY C10 C16 DOUB Y N 19 CJY C14 C16 SING Y N 20 CJY C14 C15 SING Y N 21 CJY C19 C18 SING N N 22 CJY C16 N22 SING Y N 23 CJY C15 C18 SING N N 24 CJY C15 C23 DOUB Y N 25 CJY N22 C23 SING Y N 26 CJY C23 C24 SING N N 27 CJY C24 O26 DOUB N N 28 CJY C24 O25 SING N N 29 CJY C4 H1 SING N N 30 CJY C5 H2 SING N N 31 CJY C6 H3 SING N N 32 CJY C7 H4 SING N N 33 CJY C8 H5 SING N N 34 CJY C10 H6 SING N N 35 CJY C20 H7 SING N N 36 CJY C20 H8 SING N N 37 CJY C1 H9 SING N N 38 CJY C2 H10 SING N N 39 CJY C3 H11 SING N N 40 CJY C9 H12 SING N N 41 CJY C11 H13 SING N N 42 CJY C18 H14 SING N N 43 CJY C18 H15 SING N N 44 CJY C19 H16 SING N N 45 CJY C19 H17 SING N N 46 CJY N22 H18 SING N N 47 CJY O25 H19 SING N N 48 # 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 CJY SMILES ACDLabs 12.01 "c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4" CJY InChI InChI 1.03 "InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)" CJY InChIKey InChI 1.03 IQTBMDSOBZUIII-UHFFFAOYSA-N CJY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34" CJY SMILES CACTVS 3.385 "OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34" CJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O" CJY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=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 CJY "SYSTEMATIC NAME" ACDLabs 12.01 "3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid" CJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-naphthalen-1-yloxypropyl)-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 CJY "Create component" 2017-09-27 RCSB CJY "Initial release" 2017-10-04 RCSB #