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 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 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 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" CS7 InChI InChI 1.03 "InChI=1S/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" CS7 InChIKey InChI 1.03 GZHSLBYVXGDJDF-NXVJRICRSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CS7 "Create component" 2007-07-26 RCSB CS7 "Modify descriptor" 2011-06-04 RCSB #