data_37G # _chem_comp.id 37G _chem_comp.name "6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-10 _chem_comp.pdbx_modified_date 2011-09-16 _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 521.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37G _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 3RUU _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 37G C13 C13 C 0 1 Y N N 27.782 -0.956 -20.048 1.905 -0.719 -1.590 C13 37G 1 37G C15 C15 C 0 1 Y N N 25.923 -2.470 -20.171 1.718 -0.336 0.785 C15 37G 2 37G C17 C17 C 0 1 Y N N 27.881 -2.984 -18.675 3.974 -0.267 -0.274 C17 37G 3 37G C20 C20 C 0 1 Y N N 29.189 -4.530 -16.773 6.718 0.060 -0.135 C20 37G 4 37G C21 C21 C 0 1 Y N N 29.554 -5.411 -15.777 8.113 0.286 0.286 C21 37G 5 37G C22 C22 C 0 1 Y N N 28.377 -6.009 -15.334 8.079 0.518 1.631 C22 37G 6 37G C24 C24 C 0 1 Y N N 27.808 -4.620 -16.920 5.942 0.178 1.031 C24 37G 7 37G C26 C26 C 0 1 N N N 30.924 -5.664 -15.266 9.304 0.267 -0.572 C26 37G 8 37G C01 C01 C 0 1 N N N 22.758 4.703 -22.117 -4.591 -4.273 1.579 C01 37G 9 37G C02 C02 C 0 1 N N N 22.272 3.327 -22.420 -3.895 -3.572 0.411 C02 37G 10 37G C03 C03 C 0 1 N N N 20.750 3.216 -22.419 -4.116 -4.377 -0.872 C03 37G 11 37G C04 C04 C 0 1 Y N N 22.922 2.724 -23.662 -4.469 -2.189 0.242 C04 37G 12 37G O05 O05 O 0 1 Y N N 22.911 3.296 -24.886 -5.747 -1.879 -0.018 O05 37G 13 37G N06 N06 N 0 1 Y N N 23.594 2.474 -25.758 -5.912 -0.684 -0.101 N06 37G 14 37G C07 C07 C 0 1 Y N N 24.034 1.390 -25.081 -4.792 -0.032 0.088 C07 37G 15 37G C08 C08 C 0 1 Y N N 23.623 1.515 -23.769 -3.796 -1.020 0.328 C08 37G 16 37G C09 C09 C 0 1 N N N 23.941 0.467 -22.645 -2.330 -0.811 0.611 C09 37G 17 37G O10 O10 O 0 1 N N N 25.349 0.408 -22.355 -1.588 -0.936 -0.604 O10 37G 18 37G C11 C11 C 0 1 Y N N 25.915 -0.445 -21.468 -0.242 -0.775 -0.524 C11 37G 19 37G C12 C12 C 0 1 Y N N 27.153 -0.119 -20.952 0.538 -0.884 -1.668 C12 37G 20 37G C14 C14 C 0 1 Y N N 27.176 -2.135 -19.662 2.504 -0.444 -0.362 C14 37G 21 37G C16 C16 C 0 1 Y N N 25.295 -1.631 -21.078 0.352 -0.501 0.701 C16 37G 22 37G C18 C18 C 0 1 Y N N 29.276 -2.884 -18.527 4.757 -0.377 -1.427 C18 37G 23 37G C19 C19 C 0 1 Y N N 29.924 -3.656 -17.582 6.111 -0.216 -1.359 C19 37G 24 37G N23 N23 N 0 1 Y N N 27.351 -5.519 -16.038 6.801 0.455 2.075 N23 37G 25 37G C25 C25 C 0 1 Y N N 27.158 -3.847 -17.862 4.565 0.013 0.952 C25 37G 26 37G O27 O27 O 0 1 N N N 31.930 -5.165 -15.865 9.191 0.047 -1.762 O27 37G 27 37G O28 O28 O 0 1 N N N 31.093 -6.411 -14.166 10.522 0.494 -0.040 O28 37G 28 37G C29 C29 C 0 1 Y N N 24.809 0.261 -25.637 -4.601 1.439 0.063 C29 37G 29 37G C30 C30 C 0 1 Y N N 26.183 0.398 -25.881 -4.926 2.168 -1.081 C30 37G 30 37G CL31 CL31 CL 0 0 N N N 26.955 1.856 -25.528 -5.555 1.355 -2.480 CL31 37G 31 37G C32 C32 C 0 1 Y N N 26.908 -0.659 -26.398 -4.746 3.537 -1.098 C32 37G 32 37G C33 C33 C 0 1 Y N N 26.270 -1.854 -26.678 -4.245 4.186 0.015 C33 37G 33 37G C34 C34 C 0 1 Y N N 24.902 -1.996 -26.443 -3.920 3.469 1.153 C34 37G 34 37G C35 C35 C 0 1 Y N N 24.177 -0.932 -25.921 -4.102 2.100 1.185 C35 37G 35 37G CL36 CL36 CL 0 0 N N N 22.505 -1.110 -25.630 -3.701 1.202 2.616 CL36 37G 36 37G H13 H13 H 0 1 N N N 28.747 -0.687 -19.644 2.512 -0.808 -2.479 H13 37G 37 37G H15 H15 H 0 1 N N N 25.441 -3.384 -19.858 2.179 -0.123 1.738 H15 37G 38 37G H22 H22 H 0 1 N N N 28.305 -6.748 -14.550 8.941 0.720 2.249 H22 37G 39 37G H01 H01 H 0 1 N N N 23.858 4.716 -22.133 -4.176 -5.274 1.702 H01 37G 40 37G H01A H01A H 0 0 N N N 22.372 5.403 -22.873 -4.433 -3.700 2.493 H01A 37G 41 37G H01B H01B H 0 0 N N N 22.402 5.006 -21.121 -5.659 -4.346 1.376 H01B 37G 42 37G H02 H02 H 0 1 N N N 22.609 2.701 -21.581 -2.827 -3.500 0.615 H02 37G 43 37G H03 H03 H 0 1 N N N 20.457 2.181 -22.648 -3.621 -3.877 -1.704 H03 37G 44 37G H03A H03A H 0 0 N N N 20.363 3.496 -21.428 -3.701 -5.377 -0.749 H03A 37G 45 37G H03B H03B H 0 0 N N N 20.333 3.892 -23.180 -5.185 -4.449 -1.075 H03B 37G 46 37G H09 H09 H 0 1 N N N 23.404 0.757 -21.730 -2.179 0.185 1.028 H09 37G 47 37G H09A H09A H 0 0 N N N 23.608 -0.525 -22.983 -1.987 -1.559 1.325 H09A 37G 48 37G H12 H12 H 0 1 N N N 27.635 0.798 -21.257 0.074 -1.097 -2.619 H12 37G 49 37G H16 H16 H 0 1 N N N 24.329 -1.895 -21.481 -0.257 -0.417 1.588 H16 37G 50 37G H18 H18 H 0 1 N N N 29.839 -2.205 -19.150 4.289 -0.592 -2.376 H18 37G 51 37G H19 H19 H 0 1 N N N 30.996 -3.585 -17.468 6.712 -0.302 -2.252 H19 37G 52 37G HN23 HN23 H 0 0 N N N 26.393 -5.782 -15.924 6.528 0.586 2.996 HN23 37G 53 37G H25 H25 H 0 1 N N N 26.085 -3.914 -17.967 3.957 0.102 1.840 H25 37G 54 37G H32 H32 H 0 1 N N N 27.967 -0.553 -26.582 -4.997 4.102 -1.984 H32 37G 55 37G H33 H33 H 0 1 N N N 26.834 -2.682 -27.081 -4.105 5.257 -0.003 H33 37G 56 37G H34 H34 H 0 1 N N N 24.408 -2.930 -26.666 -3.528 3.981 2.019 H34 37G 57 37G H221 H221 H 0 0 N N N 32.019 -6.473 -13.964 11.276 0.471 -0.645 H221 37G 58 # 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 37G C13 C12 DOUB Y N 1 37G C13 C14 SING Y N 2 37G C13 H13 SING N N 3 37G C15 C14 DOUB Y N 4 37G C15 C16 SING Y N 5 37G C15 H15 SING N N 6 37G C17 C14 SING Y N 7 37G C17 C18 DOUB Y N 8 37G C17 C25 SING Y N 9 37G C20 C21 SING Y N 10 37G C20 C24 SING Y N 11 37G C20 C19 DOUB Y N 12 37G C21 C22 DOUB Y N 13 37G C21 C26 SING N N 14 37G C22 N23 SING Y N 15 37G C22 H22 SING N N 16 37G C24 N23 SING Y N 17 37G C24 C25 DOUB Y N 18 37G C26 O27 DOUB N N 19 37G C26 O28 SING N N 20 37G C01 C02 SING N N 21 37G C01 H01 SING N N 22 37G C01 H01A SING N N 23 37G C01 H01B SING N N 24 37G C02 C03 SING N N 25 37G C02 C04 SING N N 26 37G C02 H02 SING N N 27 37G C03 H03 SING N N 28 37G C03 H03A SING N N 29 37G C03 H03B SING N N 30 37G C04 O05 SING Y N 31 37G C04 C08 DOUB Y N 32 37G O05 N06 SING Y N 33 37G N06 C07 DOUB Y N 34 37G C07 C08 SING Y N 35 37G C07 C29 SING Y N 36 37G C08 C09 SING N N 37 37G C09 O10 SING N N 38 37G C09 H09 SING N N 39 37G C09 H09A SING N N 40 37G O10 C11 SING N N 41 37G C11 C12 SING Y N 42 37G C11 C16 DOUB Y N 43 37G C12 H12 SING N N 44 37G C16 H16 SING N N 45 37G C18 C19 SING Y N 46 37G C18 H18 SING N N 47 37G C19 H19 SING N N 48 37G N23 HN23 SING N N 49 37G C25 H25 SING N N 50 37G C29 C30 DOUB Y N 51 37G C29 C35 SING Y N 52 37G C30 CL31 SING N N 53 37G C30 C32 SING Y N 54 37G C32 C33 DOUB Y N 55 37G C32 H32 SING N N 56 37G C33 C34 SING Y N 57 37G C33 H33 SING N N 58 37G C34 C35 DOUB Y N 59 37G C34 H34 SING N N 60 37G C35 CL36 SING N N 61 37G O28 H221 SING N N 62 # 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 37G SMILES ACDLabs 12.01 "O=C(O)c2c1ccc(cc1nc2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5" 37G SMILES_CANONICAL CACTVS 3.370 "CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl" 37G SMILES CACTVS 3.370 "CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl" 37G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)[nH]cc5C(=O)O" 37G SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)[nH]cc5C(=O)O" 37G InChI InChI 1.03 "InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)" 37G InChIKey InChI 1.03 MUZVVRUJHSGOMN-UHFFFAOYSA-N # 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 37G "SYSTEMATIC NAME" ACDLabs 12.01 "6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid" 37G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1H-indole-3-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 37G "Create component" 2011-05-10 RCSB 37G "Modify aromatic_flag" 2011-06-04 RCSB 37G "Modify descriptor" 2011-06-04 RCSB #