data_3CS # _chem_comp.id 3CS _chem_comp.name "3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H37 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 688.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3CS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 3CS C1 C1 C 0 1 Y N N 74.825 64.566 21.604 -8.620 -1.275 -0.316 C1 3CS 1 3CS C2 C2 C 0 1 Y N N 75.538 65.168 22.669 -9.973 -1.365 -0.680 C2 3CS 2 3CS C3 C3 C 0 1 Y N N 75.338 66.557 22.870 -10.744 -2.360 -0.161 C3 3CS 3 3CS C7 C7 C 0 1 Y N N 75.008 63.196 21.391 -7.790 -0.258 -0.825 C7 3CS 4 3CS C8 C8 C 0 1 Y N N 74.350 62.618 20.304 -6.485 -0.229 -0.422 C8 3CS 5 3CS C9 C9 C 0 1 Y N N 73.454 63.370 19.535 -6.011 -1.190 0.469 C9 3CS 6 3CS C10 C10 C 0 1 N N N 72.722 62.705 18.475 -4.568 -1.141 0.901 C10 3CS 7 3CS C11 C11 C 0 1 Y N N 74.312 62.362 16.920 -2.602 0.150 0.551 C11 3CS 8 3CS C12 C12 C 0 1 Y N N 73.874 62.311 15.579 -1.914 1.199 -0.029 C12 3CS 9 3CS C13 C13 C 0 1 Y N N 75.570 62.903 17.320 -1.952 -0.711 1.430 C13 3CS 10 3CS C14 C14 C 0 1 Y N N 76.463 63.412 16.360 -0.621 -0.530 1.733 C14 3CS 11 3CS C15 C15 C 0 1 Y N N 76.022 63.343 15.001 0.087 0.521 1.158 C15 3CS 12 3CS C16 C16 C 0 1 Y N N 74.762 62.814 14.608 -0.568 1.389 0.271 C16 3CS 13 3CS C19 C19 C 0 1 Y N N 77.847 65.668 13.004 3.018 -0.860 1.352 C19 3CS 14 3CS C20 C20 C 0 1 Y N N 77.016 66.722 13.502 2.514 -2.135 1.528 C20 3CS 15 3CS C21 C21 C 0 1 Y N N 76.916 67.956 12.822 3.071 -3.199 0.845 C21 3CS 16 3CS C22 C22 C 0 1 Y N N 78.498 67.085 11.089 4.637 -1.714 -0.192 C22 3CS 17 3CS C24 C24 C 0 1 Y N N 77.665 68.113 11.625 4.133 -2.989 -0.015 C24 3CS 18 3CS N26 N26 N 0 1 Y N N 73.271 64.695 19.752 -6.787 -2.135 0.941 N26 3CS 19 3CS C30 C30 C 0 1 N N N 72.150 62.908 12.617 -1.089 3.691 -1.675 C30 3CS 20 3CS C31 C31 C 0 1 N N N 70.453 64.661 12.944 0.019 4.668 -3.690 C31 3CS 21 3CS C32 C32 C 0 1 N N N 71.002 64.058 10.631 -2.389 5.151 -3.231 C32 3CS 22 3CS C33 C33 C 0 1 N N N 71.604 64.234 12.032 -1.019 4.913 -2.593 C33 3CS 23 3CS C34 C34 C 0 1 N N N 72.584 65.416 12.006 -0.617 6.142 -1.776 C34 3CS 24 3CS C4 C4 C 0 1 Y N N 74.459 67.312 22.036 -10.209 -3.290 0.727 C4 3CS 25 3CS C5 C5 C 0 1 Y N N 73.735 66.718 20.962 -8.902 -3.233 1.101 C5 3CS 26 3CS C6 C6 C 0 1 Y N N 73.930 65.331 20.757 -8.073 -2.220 0.587 C6 3CS 27 3CS N17 N17 N 0 1 Y N N 76.635 63.729 13.863 1.398 0.945 1.267 N17 3CS 28 3CS C18 C18 C 0 1 N N N 77.903 64.383 13.709 2.415 0.300 2.101 C18 3CS 29 3CS C23 C23 C 0 1 Y N N 78.583 65.850 11.792 4.080 -0.649 0.491 C23 3CS 30 3CS I25 I25 I 0 1 N N N 77.517 69.905 10.638 4.978 -4.603 -1.050 I25 3CS 31 3CS O27 O27 O 0 1 N N N 73.444 61.908 17.698 -3.918 -0.038 0.267 O27 3CS 32 3CS C28 C28 C 0 1 Y N N 74.615 62.894 13.217 0.447 2.374 -0.152 C28 3CS 33 3CS C29 C29 C 0 1 N N N 73.532 62.509 12.409 0.261 3.457 -1.047 C29 3CS 34 3CS O35 O35 O 0 1 N N N 73.647 61.837 11.398 1.188 4.195 -1.308 O35 3CS 35 3CS C36 C36 C 0 1 Y N N 75.815 63.480 12.816 1.612 2.031 0.501 C36 3CS 36 3CS C37 C37 C 0 1 N N N 76.149 63.747 11.397 2.925 2.760 0.376 C37 3CS 37 3CS C38 C38 C 0 1 N N N 76.314 61.260 10.829 1.936 4.893 1.222 C38 3CS 38 3CS C39 C39 C 0 1 N N N 76.875 62.870 9.100 2.809 3.195 2.833 C39 3CS 39 3CS C40 C40 C 0 1 N N N 76.954 62.647 10.623 3.017 3.836 1.460 C40 3CS 40 3CS C41 C41 C 0 1 N N N 78.351 62.532 11.071 4.375 4.485 1.409 C41 3CS 41 3CS O42 O42 O 0 1 N N N 79.242 63.325 10.794 5.187 4.125 0.589 O42 3CS 42 3CS O43 O43 O 0 1 N N N 78.785 61.618 11.771 4.684 5.465 2.273 O43 3CS 43 3CS H2 H2 H 0 1 N N N 76.203 64.596 23.299 -10.399 -0.649 -1.367 H2 3CS 44 3CS H3 H3 H 0 1 N N N 75.862 67.055 23.672 -11.785 -2.428 -0.441 H3 3CS 45 3CS H7 H7 H 0 1 N N N 75.635 62.607 22.043 -8.174 0.478 -1.515 H7 3CS 46 3CS H8 H8 H 0 1 N N N 74.533 61.583 20.055 -5.821 0.537 -0.794 H8 3CS 47 3CS H101 1H10 H 0 0 N N N 71.941 62.090 18.947 -4.517 -1.020 1.983 H101 3CS 48 3CS H102 2H10 H 0 0 N N N 72.336 63.502 17.822 -4.072 -2.069 0.615 H102 3CS 49 3CS H12 H12 H 0 1 N N N 72.909 61.907 15.311 -2.417 1.867 -0.712 H12 3CS 50 3CS H13 H13 H 0 1 N N N 75.838 62.922 18.366 -2.497 -1.529 1.880 H13 3CS 51 3CS H14 H14 H 0 1 N N N 77.422 63.829 16.632 -0.126 -1.204 2.417 H14 3CS 52 3CS H20 H20 H 0 1 N N N 76.456 66.571 14.413 1.684 -2.299 2.200 H20 3CS 53 3CS H21 H21 H 0 1 N N N 76.292 68.753 13.199 2.677 -4.195 0.984 H21 3CS 54 3CS H22 H22 H 0 1 N N N 79.050 67.240 10.174 5.467 -1.549 -0.864 H22 3CS 55 3CS H301 1H30 H 0 0 N N N 72.022 62.987 13.707 -1.828 3.865 -0.894 H301 3CS 56 3CS H302 2H30 H 0 0 N N N 71.585 62.142 12.066 -1.376 2.815 -2.258 H302 3CS 57 3CS H311 1H31 H 0 0 N N N 70.821 64.764 13.976 -0.268 3.792 -4.273 H311 3CS 58 3CS H312 2H31 H 0 0 N N N 70.052 65.626 12.600 0.069 5.538 -4.344 H312 3CS 59 3CS H313 3H31 H 0 0 N N N 69.659 63.901 12.912 0.995 4.498 -3.236 H313 3CS 60 3CS H321 1H32 H 0 0 N N N 69.905 64.016 10.705 -3.128 5.326 -2.450 H321 3CS 61 3CS H322 2H32 H 0 0 N N N 71.294 64.908 9.997 -2.339 6.022 -3.885 H322 3CS 62 3CS H323 3H32 H 0 0 N N N 71.375 63.124 10.187 -2.676 4.275 -3.813 H323 3CS 63 3CS H341 1H34 H 0 0 N N N 72.818 65.721 13.036 0.359 5.973 -1.321 H341 3CS 64 3CS H342 2H34 H 0 0 N N N 73.509 65.114 11.494 -0.567 7.013 -2.430 H342 3CS 65 3CS H343 3H34 H 0 0 N N N 72.126 66.260 11.469 -1.356 6.317 -0.994 H343 3CS 66 3CS H4 H4 H 0 1 N N N 74.339 68.368 22.225 -10.842 -4.070 1.125 H4 3CS 67 3CS H5 H5 H 0 1 N N N 73.071 67.296 20.336 -8.503 -3.962 1.791 H5 3CS 68 3CS H181 1H18 H 0 0 N N N 78.559 63.713 13.134 1.955 -0.062 3.021 H181 3CS 69 3CS H182 2H18 H 0 0 N N N 78.271 64.597 14.723 3.195 1.021 2.345 H182 3CS 70 3CS H23 H23 H 0 1 N N N 79.202 65.052 11.410 4.474 0.347 0.354 H23 3CS 71 3CS H371 1H37 H 0 0 N N N 75.196 63.879 10.864 3.746 2.053 0.495 H371 3CS 72 3CS H372 2H37 H 0 0 N N N 76.814 64.623 11.421 2.988 3.228 -0.607 H372 3CS 73 3CS H381 1H38 H 0 0 N N N 76.162 60.777 9.852 0.957 4.415 1.212 H381 3CS 74 3CS H382 2H38 H 0 0 N N N 76.979 60.637 11.446 1.971 5.634 2.020 H382 3CS 75 3CS H383 3H38 H 0 0 N N N 75.345 61.375 11.336 2.112 5.383 0.264 H383 3CS 76 3CS H391 1H39 H 0 0 N N N 76.856 63.949 8.887 3.631 2.510 3.043 H391 3CS 77 3CS H392 2H39 H 0 0 N N N 77.753 62.417 8.617 2.781 3.972 3.597 H392 3CS 78 3CS H393 3H39 H 0 0 N N N 75.959 62.403 8.708 1.868 2.645 2.839 H393 3CS 79 3CS HO43 HO43 H 0 0 N N N 79.713 61.751 11.927 5.568 5.851 2.202 HO43 3CS 80 # 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 3CS C1 C6 SING Y N 1 3CS C1 C7 SING Y N 2 3CS C1 C2 DOUB Y N 3 3CS C2 C3 SING Y N 4 3CS C2 H2 SING N N 5 3CS C3 C4 DOUB Y N 6 3CS C3 H3 SING N N 7 3CS C7 C8 DOUB Y N 8 3CS C7 H7 SING N N 9 3CS C8 C9 SING Y N 10 3CS C8 H8 SING N N 11 3CS C9 C10 SING N N 12 3CS C9 N26 DOUB Y N 13 3CS C10 O27 SING N N 14 3CS C10 H101 SING N N 15 3CS C10 H102 SING N N 16 3CS C11 C12 DOUB Y N 17 3CS C11 C13 SING Y N 18 3CS C11 O27 SING N N 19 3CS C12 C16 SING Y N 20 3CS C12 H12 SING N N 21 3CS C13 C14 DOUB Y N 22 3CS C13 H13 SING N N 23 3CS C14 C15 SING Y N 24 3CS C14 H14 SING N N 25 3CS C15 N17 SING Y N 26 3CS C15 C16 DOUB Y N 27 3CS C16 C28 SING Y N 28 3CS C19 C23 DOUB Y N 29 3CS C19 C20 SING Y N 30 3CS C19 C18 SING N N 31 3CS C20 C21 DOUB Y N 32 3CS C20 H20 SING N N 33 3CS C21 C24 SING Y N 34 3CS C21 H21 SING N N 35 3CS C22 C24 DOUB Y N 36 3CS C22 C23 SING Y N 37 3CS C22 H22 SING N N 38 3CS C24 I25 SING N N 39 3CS N26 C6 SING Y N 40 3CS C30 C33 SING N N 41 3CS C30 C29 SING N N 42 3CS C30 H301 SING N N 43 3CS C30 H302 SING N N 44 3CS C31 C33 SING N N 45 3CS C31 H311 SING N N 46 3CS C31 H312 SING N N 47 3CS C31 H313 SING N N 48 3CS C32 C33 SING N N 49 3CS C32 H321 SING N N 50 3CS C32 H322 SING N N 51 3CS C32 H323 SING N N 52 3CS C33 C34 SING N N 53 3CS C34 H341 SING N N 54 3CS C34 H342 SING N N 55 3CS C34 H343 SING N N 56 3CS C4 C5 SING Y N 57 3CS C4 H4 SING N N 58 3CS C5 C6 DOUB Y N 59 3CS C5 H5 SING N N 60 3CS N17 C36 SING Y N 61 3CS N17 C18 SING N N 62 3CS C18 H181 SING N N 63 3CS C18 H182 SING N N 64 3CS C23 H23 SING N N 65 3CS C28 C29 SING N N 66 3CS C28 C36 DOUB Y N 67 3CS C29 O35 DOUB N N 68 3CS C36 C37 SING N N 69 3CS C37 C40 SING N N 70 3CS C37 H371 SING N N 71 3CS C37 H372 SING N N 72 3CS C38 C40 SING N N 73 3CS C38 H381 SING N N 74 3CS C38 H382 SING N N 75 3CS C38 H383 SING N N 76 3CS C39 C40 SING N N 77 3CS C39 H391 SING N N 78 3CS C39 H392 SING N N 79 3CS C39 H393 SING N N 80 3CS C40 C41 SING N N 81 3CS C41 O42 DOUB N N 82 3CS C41 O43 SING N N 83 3CS O43 HO43 SING N N 84 # 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 3CS SMILES ACDLabs 10.04 "O=C(O)C(C)(C)Cc4c(c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(I)cc5)C(=O)CC(C)(C)C" 3CS SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13" 3CS SMILES CACTVS 3.341 "CC(C)(C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13" 3CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CC(=O)c1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)I)OCc4ccc5ccccc5n4" 3CS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CC(=O)c1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)I)OCc4ccc5ccccc5n4" 3CS InChI InChI 1.03 "InChI=1S/C36H37IN2O4/c1-35(2,3)20-32(40)33-28-18-27(43-22-26-15-12-24-8-6-7-9-29(24)38-26)16-17-30(28)39(21-23-10-13-25(37)14-11-23)31(33)19-36(4,5)34(41)42/h6-18H,19-22H2,1-5H3,(H,41,42)" 3CS InChIKey InChI 1.03 VRDARPDCOSVXDY-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 3CS "SYSTEMATIC NAME" ACDLabs 10.04 "3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid" 3CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3-(3,3-dimethylbutanoyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic 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 3CS "Create component" 2007-06-15 EBI 3CS "Modify descriptor" 2011-06-04 RCSB #