data_CS7
# 
_chem_comp.id                                    CS7 
_chem_comp.name                                  "N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H43 F2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-26 
_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                        607.730 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CS7 
_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        2QMD 
_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 
CS7 F1   F1   F 0 1 N N N 26.837 10.826 19.103 0.641   5.372  2.140  F1   CS7 1  
CS7 F2   F2   F 0 1 N N N 22.841 13.344 18.570 3.552   3.803  -1.252 F2   CS7 2  
CS7 N1   N1   N 0 1 N N N 23.631 11.730 23.500 0.048   0.260  -1.046 N1   CS7 3  
CS7 C1   C1   C 0 1 N N S 22.526 10.803 23.168 -1.166  0.997  -0.684 C1   CS7 4  
CS7 C2   C2   C 0 1 N N R 22.043 9.972  24.381 -2.392  0.254  -1.217 C2   CS7 5  
CS7 C3   C3   C 0 1 N N R 21.542 10.850 25.540 -3.663  0.955  -0.733 C3   CS7 6  
CS7 O1   O1   O 0 1 N N N 20.988 9.087  23.961 -2.364  0.250  -2.645 O1   CS7 7  
CS7 N2   N2   N 0 1 N N N 21.233 9.977  26.690 -3.795  0.843  0.742  N2   CS7 8  
CS7 C4   C4   C 0 1 N N N 20.400 10.827 27.564 -5.232  1.033  1.035  C4   CS7 9  
CS7 C5   C5   C 0 1 N N R 19.592 11.739 26.631 -6.008  0.623  -0.230 C5   CS7 10 
CS7 C6   C6   C 0 1 N N N 20.251 11.626 25.250 -4.924  0.223  -1.258 C6   CS7 11 
CS7 C7   C7   C 0 1 N N N 22.975 9.851  22.042 -1.113  2.398  -1.296 C7   CS7 12 
CS7 C8   C8   C 0 1 Y N N 23.632 10.627 20.922 0.023   3.173  -0.680 C8   CS7 13 
CS7 C9   C9   C 0 1 Y N N 24.975 10.341 20.536 -0.191  3.925  0.460  C9   CS7 14 
CS7 C10  C10  C 0 1 Y N N 25.583 11.083 19.476 0.852   4.637  1.026  C10  CS7 15 
CS7 C11  C11  C 0 1 Y N N 24.856 12.102 18.811 2.110   4.596  0.451  C11  CS7 16 
CS7 C12  C12  C 0 1 Y N N 23.520 12.385 19.198 2.324   3.843  -0.690 C12  CS7 17 
CS7 C13  C13  C 0 1 Y N N 22.904 11.652 20.250 1.281   3.127  -1.252 C13  CS7 18 
CS7 C14  C14  C 0 1 Y N N 27.034 14.257 23.748 4.698   -0.905 -0.263 C14  CS7 19 
CS7 C15  C15  C 0 1 Y N N 26.884 15.472 24.482 4.683   -1.750 -1.376 C15  CS7 20 
CS7 C16  C16  C 0 1 Y N N 25.595 15.888 24.910 3.533   -1.888 -2.126 C16  CS7 21 
CS7 C17  C17  C 0 1 Y N N 24.447 15.091 24.617 2.390   -1.192 -1.783 C17  CS7 22 
CS7 C18  C18  C 0 1 Y N N 24.592 13.872 23.894 2.391   -0.344 -0.674 C18  CS7 23 
CS7 C19  C19  C 0 1 Y N N 25.880 13.456 23.461 3.547   -0.205 0.091  C19  CS7 24 
CS7 C20  C20  C 0 1 N N N 28.367 13.808 23.330 5.931   -0.759 0.540  C20  CS7 25 
CS7 C21  C21  C 0 1 N N N 23.408 13.068 23.586 1.167   0.400  -0.308 C21  CS7 26 
CS7 O2   O2   O 0 1 N N N 22.302 13.565 23.416 1.169   1.138  0.658  O2   CS7 27 
CS7 C22  C22  C 0 1 N N N 25.440 17.147 25.663 3.524   -2.801 -3.325 C22  CS7 28 
CS7 N3   N3   N 0 1 N N N 28.615 13.594 22.011 6.638   -1.851 0.894  N3   CS7 29 
CS7 O3   O3   O 0 1 N N N 29.239 13.617 24.160 6.307   0.345  0.881  O3   CS7 30 
CS7 O4   O4   O 0 1 N N N 18.268 11.236 26.594 -6.861  -0.489 0.050  O4   CS7 31 
CS7 C23  C23  C 0 1 N N N 17.460 12.088 25.799 -8.180  -0.122 0.457  C23  CS7 32 
CS7 C24  C24  C 0 1 Y N N 16.584 11.259 24.871 -8.988  -1.365 0.725  C24  CS7 33 
CS7 C25  C25  C 0 1 Y N N 16.543 9.834  24.968 -9.711  -1.953 -0.297 C25  CS7 34 
CS7 C26  C26  C 0 1 Y N N 15.715 9.081  24.088 -10.451 -3.094 -0.051 C26  CS7 35 
CS7 C27  C27  C 0 1 Y N N 14.926 9.749  23.110 -10.469 -3.647 1.216  C27  CS7 36 
CS7 C28  C28  C 0 1 Y N N 14.964 11.169 23.011 -9.746  -3.060 2.237  C28  CS7 37 
CS7 C29  C29  C 0 1 Y N N 15.793 11.923 23.893 -9.002  -1.922 1.990  C29  CS7 38 
CS7 C30  C30  C 0 1 N N N 29.958 13.132 21.676 6.259   -3.168 0.377  C30  CS7 39 
CS7 C31  C31  C 0 1 N N N 29.923 11.654 21.218 7.141   -3.518 -0.824 C31  CS7 40 
CS7 C32  C32  C 0 1 N N N 29.136 10.726 22.167 6.658   -4.829 -1.446 C32  CS7 41 
CS7 C33  C33  C 0 1 N N N 27.649 13.806 20.937 7.785   -1.720 1.796  C33  CS7 42 
CS7 C34  C34  C 0 1 N N N 28.202 14.847 19.965 7.314   -1.870 3.244  C34  CS7 43 
CS7 C35  C35  C 0 1 N N N 28.824 16.054 20.682 8.512   -1.734 4.186  C35  CS7 44 
CS7 HN1  HN1  H 0 1 N N N 24.549 11.369 23.662 0.044   -0.332 -1.815 HN1  CS7 45 
CS7 H1   H1   H 0 1 N N N 21.676 11.421 22.843 -1.232  1.077  0.401  H1   CS7 46 
CS7 H2   H2   H 0 1 N N N 22.907 9.401  24.753 -2.382  -0.773 -0.851 H2   CS7 47 
CS7 H3   H3   H 0 1 N N N 22.346 11.578 25.722 -3.667  1.999  -1.044 H3   CS7 48 
CS7 HO1  HO1  H 0 1 N N N 20.424 8.892  24.700 -2.371  1.133  -3.041 HO1  CS7 49 
CS7 HN2  HN2  H 0 1 N N N 20.740 9.156  26.403 -3.476  -0.058 1.066  HN2  CS7 50 
CS7 H41  1H4  H 0 1 N N N 19.728 10.209 28.178 -5.527  0.402  1.872  H41  CS7 51 
CS7 H42  2H4  H 0 1 N N N 21.020 11.414 28.258 -5.428  2.080  1.268  H42  CS7 52 
CS7 H5   H5   H 0 1 N N N 19.570 12.789 26.958 -6.592  1.464  -0.605 H5   CS7 53 
CS7 H61  1H6  H 0 1 N N N 20.461 12.616 24.819 -5.188  0.576  -2.254 H61  CS7 54 
CS7 H62  2H6  H 0 1 N N N 19.609 11.128 24.508 -4.772  -0.856 -1.257 H62  CS7 55 
CS7 H71  1H7  H 0 1 N N N 23.695 9.126  22.449 -0.957  2.319  -2.372 H71  CS7 56 
CS7 H72  2H7  H 0 1 N N N 22.092 9.329  21.644 -2.053  2.915  -1.102 H72  CS7 57 
CS7 H9   H9   H 0 1 N N N 25.531 9.566  21.043 -1.173  3.957  0.908  H9   CS7 58 
CS7 H11  H11  H 0 1 N N N 25.318 12.662 18.011 2.924   5.152  0.893  H11  CS7 59 
CS7 H13  H13  H 0 1 N N N 21.887 11.872 20.539 1.448   2.536  -2.141 H13  CS7 60 
CS7 H15  H15  H 0 1 N N N 27.750 16.075 24.712 5.574   -2.296 -1.649 H15  CS7 61 
CS7 H17  H17  H 0 1 N N N 23.469 15.412 24.943 1.493   -1.304 -2.375 H17  CS7 62 
CS7 H19  H19  H 0 1 N N N 25.990 12.532 22.913 3.552   0.446  0.953  H19  CS7 63 
CS7 H221 1H22 H 0 0 N N N 25.401 16.928 26.740 3.225   -3.803 -3.016 H221 CS7 64 
CS7 H222 2H22 H 0 0 N N N 26.295 17.807 25.453 2.818   -2.423 -4.064 H222 CS7 65 
CS7 H223 3H22 H 0 0 N N N 24.508 17.645 25.357 4.522   -2.837 -3.761 H223 CS7 66 
CS7 H231 1H23 H 0 0 N N N 16.820 12.697 26.454 -8.126  0.479  1.365  H231 CS7 67 
CS7 H232 2H23 H 0 0 N N N 18.108 12.741 25.196 -8.657  0.458  -0.334 H232 CS7 68 
CS7 H25  H25  H 0 1 N N N 17.141 9.327  25.710 -9.697  -1.521 -1.286 H25  CS7 69 
CS7 H26  H26  H 0 1 N N N 15.686 8.004  24.163 -11.017 -3.553 -0.849 H26  CS7 70 
CS7 H27  H27  H 0 1 N N N 14.298 9.178  22.442 -11.049 -4.538 1.408  H27  CS7 71 
CS7 H28  H28  H 0 1 N N N 14.365 11.675 22.268 -9.760  -3.492 3.226  H28  CS7 72 
CS7 H29  H29  H 0 1 N N N 15.820 13.000 23.818 -8.433  -1.465 2.787  H29  CS7 73 
CS7 H301 1H30 H 0 0 N N N 30.360 13.753 20.862 6.394   -3.917 1.157  H301 CS7 74 
CS7 H302 2H30 H 0 0 N N N 30.596 13.214 22.568 5.214   -3.150 0.067  H302 CS7 75 
CS7 H311 1H31 H 0 0 N N N 29.444 11.615 20.229 7.080   -2.720 -1.564 H311 CS7 76 
CS7 H312 2H31 H 0 0 N N N 30.963 11.295 21.205 8.174   -3.630 -0.495 H312 CS7 77 
CS7 H321 1H32 H 0 0 N N N 28.949 9.764  21.668 7.286   -5.078 -2.302 H321 CS7 78 
CS7 H322 2H32 H 0 0 N N N 29.722 10.556 23.082 6.719   -5.627 -0.706 H322 CS7 79 
CS7 H323 3H32 H 0 0 N N N 28.176 11.197 22.427 5.625   -4.717 -1.775 H323 CS7 80 
CS7 H331 1H33 H 0 0 N N N 27.476 12.859 20.404 8.516   -2.497 1.569  H331 CS7 81 
CS7 H332 2H33 H 0 0 N N N 26.698 14.162 21.359 8.243   -0.740 1.662  H332 CS7 82 
CS7 H341 1H34 H 0 0 N N N 28.979 14.370 19.350 6.584   -1.094 3.471  H341 CS7 83 
CS7 H342 2H34 H 0 0 N N N 27.363 15.215 19.356 6.857   -2.850 3.378  H342 CS7 84 
CS7 H351 1H35 H 0 0 N N N 28.973 15.813 21.745 8.970   -0.753 4.052  H351 CS7 85 
CS7 H352 2H35 H 0 0 N N N 29.794 16.294 20.221 8.177   -1.840 5.218  H352 CS7 86 
CS7 H353 3H35 H 0 0 N N N 28.151 16.920 20.593 9.243   -2.510 3.959  H353 CS7 87 
# 
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 
CS7 F1  C10  SING N N 1  
CS7 F2  C12  SING N N 2  
CS7 N1  C1   SING N N 3  
CS7 N1  C21  SING N N 4  
CS7 N1  HN1  SING N N 5  
CS7 C1  C7   SING N N 6  
CS7 C1  C2   SING N N 7  
CS7 C1  H1   SING N N 8  
CS7 C2  O1   SING N N 9  
CS7 C2  C3   SING N N 10 
CS7 C2  H2   SING N N 11 
CS7 C3  C6   SING N N 12 
CS7 C3  N2   SING N N 13 
CS7 C3  H3   SING N N 14 
CS7 O1  HO1  SING N N 15 
CS7 N2  C4   SING N N 16 
CS7 N2  HN2  SING N N 17 
CS7 C4  C5   SING N N 18 
CS7 C4  H41  SING N N 19 
CS7 C4  H42  SING N N 20 
CS7 C5  C6   SING N N 21 
CS7 C5  O4   SING N N 22 
CS7 C5  H5   SING N N 23 
CS7 C6  H61  SING N N 24 
CS7 C6  H62  SING N N 25 
CS7 C7  C8   SING N N 26 
CS7 C7  H71  SING N N 27 
CS7 C7  H72  SING N N 28 
CS7 C8  C13  DOUB Y N 29 
CS7 C8  C9   SING Y N 30 
CS7 C9  C10  DOUB Y N 31 
CS7 C9  H9   SING N N 32 
CS7 C10 C11  SING Y N 33 
CS7 C11 C12  DOUB Y N 34 
CS7 C11 H11  SING N N 35 
CS7 C12 C13  SING Y N 36 
CS7 C13 H13  SING N N 37 
CS7 C14 C20  SING N N 38 
CS7 C14 C19  DOUB Y N 39 
CS7 C14 C15  SING Y N 40 
CS7 C15 C16  DOUB Y N 41 
CS7 C15 H15  SING N N 42 
CS7 C16 C17  SING Y N 43 
CS7 C16 C22  SING N N 44 
CS7 C17 C18  DOUB Y N 45 
CS7 C17 H17  SING N N 46 
CS7 C18 C19  SING Y N 47 
CS7 C18 C21  SING N N 48 
CS7 C19 H19  SING N N 49 
CS7 C20 N3   SING N N 50 
CS7 C20 O3   DOUB N N 51 
CS7 C21 O2   DOUB N N 52 
CS7 C22 H221 SING N N 53 
CS7 C22 H222 SING N N 54 
CS7 C22 H223 SING N N 55 
CS7 N3  C33  SING N N 56 
CS7 N3  C30  SING N N 57 
CS7 O4  C23  SING N N 58 
CS7 C23 C24  SING N N 59 
CS7 C23 H231 SING N N 60 
CS7 C23 H232 SING N N 61 
CS7 C24 C29  DOUB Y N 62 
CS7 C24 C25  SING Y N 63 
CS7 C25 C26  DOUB Y N 64 
CS7 C25 H25  SING N N 65 
CS7 C26 C27  SING Y N 66 
CS7 C26 H26  SING N N 67 
CS7 C27 C28  DOUB Y N 68 
CS7 C27 H27  SING N N 69 
CS7 C28 C29  SING Y N 70 
CS7 C28 H28  SING N N 71 
CS7 C29 H29  SING N N 72 
CS7 C30 C31  SING N N 73 
CS7 C30 H301 SING N N 74 
CS7 C30 H302 SING N N 75 
CS7 C31 C32  SING N N 76 
CS7 C31 H311 SING N N 77 
CS7 C31 H312 SING N N 78 
CS7 C32 H321 SING N N 79 
CS7 C32 H322 SING N N 80 
CS7 C32 H323 SING N N 81 
CS7 C33 C34  SING N N 82 
CS7 C33 H331 SING N N 83 
CS7 C33 H332 SING N N 84 
CS7 C34 C35  SING N N 85 
CS7 C34 H341 SING N N 86 
CS7 C34 H342 SING N N 87 
CS7 C35 H351 SING N N 88 
CS7 C35 H352 SING N N 89 
CS7 C35 H353 SING N N 90 
# 
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 
CS7 SMILES           ACDLabs              10.04 O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(OCc3ccccc3)C4)C 
CS7 InChI            InChI                1.02b 
InChI=1/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1/f/h39H 
CS7 InChIKey         InChI                1.02b GZHSLBYVXGDJDF-JGTORDIIDW 
CS7 SMILES_CANONICAL CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CN3)OCc4ccccc4 
CS7 SMILES           CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CN3)OCc4ccccc4 
CS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CN3)OCc4ccccc4)O)C 
CS7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CN3)OCc4ccccc4)O)C 
# 
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 
CS7 "SYSTEMATIC NAME" ACDLabs              10.04 "N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide"          
CS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-N,N-dipropyl-benzene-1,3-dicarboxamide" 
# 
