data_2CS # _chem_comp.id 2CS _chem_comp.name "3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-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 "C34 H35 Cl N2 O3 S" _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 587.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CS _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 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 2CS C1 C1 C 0 1 N N N 62.739 51.759 41.308 -5.102 -0.920 -1.006 C1 2CS 1 2CS C2 C2 C 0 1 N N N 62.826 53.285 41.512 -5.171 0.607 -0.932 C2 2CS 2 2CS C3 C3 C 0 1 N N N 61.812 53.739 42.467 -6.609 1.049 -1.003 C3 2CS 3 2CS O4 O4 O 0 1 N N N 61.226 54.820 42.382 -7.093 1.679 -0.092 O4 2CS 4 2CS O5 O5 O 0 1 N N N 61.439 53.111 43.448 -7.353 0.743 -2.077 O5 2CS 5 2CS C7 C7 C 0 1 N N N 62.668 53.995 40.133 -4.556 1.081 0.386 C7 2CS 6 2CS C8 C8 C 0 1 Y N N 62.946 55.449 39.958 -3.078 0.783 0.387 C8 2CS 7 2CS C10 C10 C 0 1 N N N 65.445 55.450 40.194 -3.252 -1.573 1.268 C10 2CS 8 2CS C11 C11 C 0 1 Y N N 65.550 54.223 39.395 -2.539 -2.832 0.846 C11 2CS 9 2CS C12 C12 C 0 1 Y N N 64.949 54.217 38.099 -2.019 -3.685 1.802 C12 2CS 10 2CS C13 C13 C 0 1 Y N N 65.029 53.038 37.314 -1.365 -4.839 1.416 C13 2CS 11 2CS C14 C14 C 0 1 Y N N 66.223 53.094 39.945 -2.410 -3.136 -0.496 C14 2CS 12 2CS C15 C15 C 0 1 Y N N 66.305 51.915 39.164 -1.756 -4.291 -0.883 C15 2CS 13 2CS C16 C16 C 0 1 Y N N 65.707 51.915 37.872 -1.231 -5.142 0.072 C16 2CS 14 2CS C19 C19 C 0 1 Y N N 64.951 58.416 39.748 -0.111 -1.236 0.913 C19 2CS 15 2CS C20 C20 C 0 1 Y N N 64.468 59.711 39.528 1.196 -0.874 0.678 C20 2CS 16 2CS C21 C21 C 0 1 Y N N 62.586 57.616 39.625 -0.832 0.946 0.166 C21 2CS 17 2CS C22 C22 C 0 1 Y N N 62.090 58.931 39.394 0.498 1.306 -0.061 C22 2CS 18 2CS C27 C27 C 0 1 Y N N 65.489 63.526 38.654 5.270 1.613 -0.519 C27 2CS 19 2CS C30 C30 C 0 1 Y N N 66.116 61.597 36.660 7.447 0.007 -0.094 C30 2CS 20 2CS C31 C31 C 0 1 Y N N 66.412 60.621 35.665 8.574 -0.806 0.119 C31 2CS 21 2CS C32 C32 C 0 1 Y N N 67.618 60.797 34.926 9.818 -0.320 -0.147 C32 2CS 22 2CS C33 C33 C 0 1 Y N N 68.496 61.896 35.163 9.995 0.975 -0.629 C33 2CS 23 2CS C34 C34 C 0 1 Y N N 68.204 62.874 36.156 8.928 1.791 -0.848 C34 2CS 24 2CS C28 C28 C 0 1 Y N N 66.678 63.669 37.904 6.501 2.136 -0.797 C28 2CS 25 2CS C29 C29 C 0 1 Y N N 67.003 62.717 36.908 7.631 1.323 -0.584 C29 2CS 26 2CS N35 N35 N 0 1 Y N N 64.978 61.499 37.409 6.214 -0.444 0.158 N35 2CS 27 2CS C26 C26 C 0 1 Y N N 64.654 62.420 38.373 5.160 0.310 -0.039 C26 2CS 28 2CS C25 C25 C 0 1 N N N 63.433 62.301 39.187 3.793 -0.248 0.263 C25 2CS 29 2CS O24 O24 O 0 1 N N N 62.690 61.165 39.132 2.801 0.741 -0.024 O24 2CS 30 2CS C23 C23 C 0 1 Y N N 63.077 59.972 39.347 1.504 0.396 0.195 C23 2CS 31 2CS C18 C18 C 0 1 Y N N 63.974 57.389 39.795 -1.140 -0.335 0.656 C18 2CS 32 2CS C36 C36 C 0 1 Y N N 61.929 56.385 39.728 -2.114 1.642 0.007 C36 2CS 33 2CS S37 S37 S 0 1 N N N 60.207 56.078 39.587 -2.348 3.290 -0.574 S37 2CS 34 2CS C38 C38 C 0 1 N N N 59.983 55.420 37.908 -2.128 4.286 0.926 C38 2CS 35 2CS C41 C41 C 0 1 N N N 59.229 54.088 37.854 -2.421 5.754 0.610 C41 2CS 36 2CS C39 C39 C 0 1 N N N 59.121 56.443 37.166 -3.091 3.795 2.009 C39 2CS 37 2CS C40 C40 C 0 1 N N N 61.287 55.288 37.113 -0.688 4.148 1.423 C40 2CS 38 2CS C6 C6 C 0 1 N N N 64.217 53.532 42.131 -4.393 1.210 -2.103 C6 2CS 39 2CS N9 N9 N 0 1 Y N N 64.157 56.071 39.996 -2.511 -0.406 0.784 N9 2CS 40 2CS CL17 CL17 CL 0 0 N N N 65.809 50.504 36.964 -0.409 -6.592 -0.413 CL17 2CS 41 2CS H11 1H1 H 0 1 N N N 62.718 51.533 40.232 -5.538 -1.348 -0.103 H11 2CS 42 2CS H12A 2H1 H 0 0 N N N 63.615 51.277 41.767 -5.658 -1.267 -1.877 H12A 2CS 43 2CS H13A 3H1 H 0 0 N N N 61.821 51.378 41.780 -4.062 -1.233 -1.091 H13A 2CS 44 2CS HO5 HO5 H 0 1 N N N 60.780 53.612 43.914 -8.271 1.048 -2.077 HO5 2CS 45 2CS H71 1H7 H 0 1 N N N 63.364 53.479 39.455 -4.710 2.155 0.493 H71 2CS 46 2CS H72 2H7 H 0 1 N N N 61.584 53.935 39.955 -5.032 0.561 1.218 H72 2CS 47 2CS H101 1H10 H 0 0 N N N 65.565 55.199 41.258 -4.257 -1.566 0.845 H101 2CS 48 2CS H102 2H10 H 0 0 N N N 66.232 56.151 39.878 -3.315 -1.538 2.355 H102 2CS 49 2CS H12 H12 H 0 1 N N N 64.443 55.094 37.724 -2.123 -3.448 2.851 H12 2CS 50 2CS H13 H13 H 0 1 N N N 64.591 52.993 36.328 -0.958 -5.505 2.163 H13 2CS 51 2CS H14 H14 H 0 1 N N N 66.659 53.136 40.932 -2.820 -2.472 -1.242 H14 2CS 52 2CS H15 H15 H 0 1 N N N 66.809 51.037 39.540 -1.656 -4.529 -1.932 H15 2CS 53 2CS H19 H19 H 0 1 N N N 66.004 58.211 39.874 -0.339 -2.224 1.287 H19 2CS 54 2CS H20 H20 H 0 1 N N N 65.166 60.534 39.494 1.991 -1.577 0.879 H20 2CS 55 2CS H22 H22 H 0 1 N N N 61.037 59.132 39.262 0.739 2.290 -0.435 H22 2CS 56 2CS H27 H27 H 0 1 N N N 65.226 64.241 39.420 4.383 2.212 -0.667 H27 2CS 57 2CS H31 H31 H 0 1 N N N 65.753 59.786 35.479 8.454 -1.812 0.493 H31 2CS 58 2CS H32 H32 H 0 1 N N N 67.875 60.077 34.164 10.680 -0.948 0.019 H32 2CS 59 2CS H33 H33 H 0 1 N N N 69.399 61.988 34.578 10.993 1.336 -0.832 H33 2CS 60 2CS H34 H34 H 0 1 N N N 68.869 63.706 36.333 9.078 2.794 -1.222 H34 2CS 61 2CS H28 H28 H 0 1 N N N 67.338 64.503 38.090 6.604 3.144 -1.171 H28 2CS 62 2CS H251 1H25 H 0 0 N N N 63.752 62.407 40.234 3.616 -1.129 -0.354 H251 2CS 63 2CS H252 2H25 H 0 0 N N N 62.766 63.069 38.769 3.737 -0.524 1.316 H252 2CS 64 2CS H411 1H41 H 0 0 N N N 59.048 53.811 36.805 -3.447 5.852 0.256 H411 2CS 65 2CS H412 2H41 H 0 0 N N N 59.830 53.306 38.341 -2.289 6.353 1.512 H412 2CS 66 2CS H413 3H41 H 0 0 N N N 58.267 54.190 38.377 -1.735 6.103 -0.161 H413 2CS 67 2CS H391 1H39 H 0 0 N N N 58.914 57.297 37.827 -2.825 2.778 2.298 H391 2CS 68 2CS H392 2H39 H 0 0 N N N 59.657 56.793 36.271 -3.023 4.449 2.879 H392 2CS 69 2CS H393 3H39 H 0 0 N N N 58.172 55.974 36.866 -4.110 3.809 1.623 H393 2CS 70 2CS H401 1H40 H 0 0 N N N 61.060 55.256 36.037 -0.002 4.498 0.652 H401 2CS 71 2CS H402 2H40 H 0 0 N N N 61.935 56.151 37.325 -0.556 4.747 2.325 H402 2CS 72 2CS H403 3H40 H 0 0 N N N 61.802 54.361 37.406 -0.479 3.102 1.648 H403 2CS 73 2CS H61 1H6 H 0 1 N N N 64.970 53.591 41.331 -4.831 0.872 -3.043 H61 2CS 74 2CS H62 2H6 H 0 1 N N N 64.205 54.477 42.693 -4.442 2.297 -2.050 H62 2CS 75 2CS H63 3H6 H 0 1 N N N 64.468 52.704 42.810 -3.352 0.890 -2.052 H63 2CS 76 # 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 2CS C1 C2 SING N N 1 2CS C1 H11 SING N N 2 2CS C1 H12A SING N N 3 2CS C1 H13A SING N N 4 2CS C2 C7 SING N N 5 2CS C2 C6 SING N N 6 2CS C2 C3 SING N N 7 2CS C3 O4 DOUB N N 8 2CS C3 O5 SING N N 9 2CS O5 HO5 SING N N 10 2CS C7 C8 SING N N 11 2CS C7 H71 SING N N 12 2CS C7 H72 SING N N 13 2CS C8 C36 DOUB Y N 14 2CS C8 N9 SING Y N 15 2CS C10 C11 SING N N 16 2CS C10 N9 SING N N 17 2CS C10 H101 SING N N 18 2CS C10 H102 SING N N 19 2CS C11 C12 DOUB Y N 20 2CS C11 C14 SING Y N 21 2CS C12 C13 SING Y N 22 2CS C12 H12 SING N N 23 2CS C13 C16 DOUB Y N 24 2CS C13 H13 SING N N 25 2CS C14 C15 DOUB Y N 26 2CS C14 H14 SING N N 27 2CS C15 C16 SING Y N 28 2CS C15 H15 SING N N 29 2CS C16 CL17 SING N N 30 2CS C19 C20 DOUB Y N 31 2CS C19 C18 SING Y N 32 2CS C19 H19 SING N N 33 2CS C20 C23 SING Y N 34 2CS C20 H20 SING N N 35 2CS C21 C22 SING Y N 36 2CS C21 C36 SING Y N 37 2CS C21 C18 DOUB Y N 38 2CS C22 C23 DOUB Y N 39 2CS C22 H22 SING N N 40 2CS C27 C28 DOUB Y N 41 2CS C27 C26 SING Y N 42 2CS C27 H27 SING N N 43 2CS C30 C31 DOUB Y N 44 2CS C30 C29 SING Y N 45 2CS C30 N35 SING Y N 46 2CS C31 C32 SING Y N 47 2CS C31 H31 SING N N 48 2CS C32 C33 DOUB Y N 49 2CS C32 H32 SING N N 50 2CS C33 C34 SING Y N 51 2CS C33 H33 SING N N 52 2CS C34 C29 DOUB Y N 53 2CS C34 H34 SING N N 54 2CS C28 C29 SING Y N 55 2CS C28 H28 SING N N 56 2CS N35 C26 DOUB Y N 57 2CS C26 C25 SING N N 58 2CS C25 O24 SING N N 59 2CS C25 H251 SING N N 60 2CS C25 H252 SING N N 61 2CS O24 C23 SING N N 62 2CS C18 N9 SING Y N 63 2CS C36 S37 SING N N 64 2CS S37 C38 SING N N 65 2CS C38 C40 SING N N 66 2CS C38 C39 SING N N 67 2CS C38 C41 SING N N 68 2CS C41 H411 SING N N 69 2CS C41 H412 SING N N 70 2CS C41 H413 SING N N 71 2CS C39 H391 SING N N 72 2CS C39 H392 SING N N 73 2CS C39 H393 SING N N 74 2CS C40 H401 SING N N 75 2CS C40 H402 SING N N 76 2CS C40 H403 SING N N 77 2CS C6 H61 SING N N 78 2CS C6 H62 SING N N 79 2CS C6 H63 SING N N 80 # 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 2CS SMILES ACDLabs 10.04 "O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5" 2CS SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13" 2CS SMILES CACTVS 3.341 "CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13" 2CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4" 2CS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4" 2CS InChI InChI 1.03 "InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)" 2CS InChIKey InChI 1.03 NZOONKHCNQFYCI-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 2CS "SYSTEMATIC NAME" ACDLabs 10.04 "3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid" 2CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)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 2CS "Create component" 2007-06-15 RCSB 2CS "Modify descriptor" 2011-06-04 RCSB #