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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h38H 
2CS InChIKey         InChI                1.02b NZOONKHCNQFYCI-GLAYEKRECX                                                                                                                                                                     
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                                                                                                                         
# 
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" 
# 
