data_SC7 # _chem_comp.id SC7 _chem_comp.name "N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 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 559.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SC7 _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 2QP8 _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 SC7 F1 F1 F 0 1 N N N 26.798 11.102 18.930 1.111 -5.309 0.744 F1 SC7 1 SC7 F2 F2 F 0 1 N N N 22.698 13.469 18.463 -1.684 -3.213 -2.456 F2 SC7 2 SC7 C1 C1 C 0 1 Y N N 26.890 15.538 24.501 -4.021 1.754 -1.044 C1 SC7 3 SC7 C2 C2 C 0 1 Y N N 27.041 14.358 23.724 -3.968 0.591 -0.272 C2 SC7 4 SC7 C3 C3 C 0 1 Y N N 25.896 13.554 23.411 -2.735 0.023 0.042 C3 SC7 5 SC7 C4 C4 C 0 1 Y N N 24.608 13.945 23.870 -1.563 0.621 -0.415 C4 SC7 6 SC7 C5 C5 C 0 1 Y N N 24.457 15.135 24.636 -1.630 1.784 -1.186 C5 SC7 7 SC7 C6 C6 C 0 1 Y N N 25.598 15.926 24.952 -2.855 2.341 -1.495 C6 SC7 8 SC7 C7 C7 C 0 1 N N N 28.372 13.944 23.296 -5.217 -0.036 0.210 C7 SC7 9 SC7 N1 N1 N 0 1 N N N 28.634 13.735 21.975 -6.174 0.722 0.782 N1 SC7 10 SC7 O1 O1 O 0 1 N N N 29.247 13.773 24.141 -5.381 -1.234 0.090 O1 SC7 11 SC7 C8 C8 C 0 1 N N N 29.980 13.297 21.631 -6.030 2.179 0.820 C8 SC7 12 SC7 C9 C9 C 0 1 N N N 27.681 13.931 20.886 -7.359 0.087 1.366 C9 SC7 13 SC7 C10 C10 C 0 1 N N N 28.248 15.003 19.946 -7.045 -0.361 2.795 C10 SC7 14 SC7 C11 C11 C 0 1 N N N 28.874 16.206 20.711 -8.283 -1.023 3.404 C11 SC7 15 SC7 C12 C12 C 0 1 N N N 29.933 11.814 21.164 -6.853 2.803 -0.308 C12 SC7 16 SC7 C13 C13 C 0 1 N N N 29.085 10.899 22.066 -6.587 4.309 -0.361 C13 SC7 17 SC7 C14 C14 C 0 1 N N N 25.425 17.155 25.753 -2.920 3.596 -2.327 C14 SC7 18 SC7 C15 C15 C 0 1 N N N 23.428 13.154 23.543 -0.250 0.025 -0.086 C15 SC7 19 SC7 O2 O2 O 0 1 N N N 22.320 13.655 23.400 -0.193 -0.987 0.585 O2 SC7 20 SC7 N2 N2 N 0 1 N N N 23.659 11.824 23.412 0.883 0.604 -0.530 N2 SC7 21 SC7 C16 C16 C 0 1 N N S 22.554 10.914 23.053 2.183 0.014 -0.203 C16 SC7 22 SC7 C17 C17 C 0 1 N N R 22.035 10.093 24.262 3.261 1.099 -0.248 C17 SC7 23 SC7 O3 O3 O 0 1 N N N 21.019 9.166 23.819 3.392 1.586 -1.585 O3 SC7 24 SC7 C18 C18 C 0 1 N N N 23.040 9.980 21.922 2.517 -1.079 -1.220 C18 SC7 25 SC7 C19 C19 C 0 1 Y N N 23.641 10.789 20.788 1.525 -2.205 -1.091 C19 SC7 26 SC7 C20 C20 C 0 1 Y N N 24.984 10.560 20.379 1.776 -3.251 -0.223 C20 SC7 27 SC7 C21 C21 C 0 1 Y N N 25.545 11.319 19.311 0.865 -4.287 -0.104 C21 SC7 28 SC7 C22 C22 C 0 1 Y N N 24.768 12.310 18.657 -0.298 -4.274 -0.854 C22 SC7 29 SC7 C23 C23 C 0 1 Y N N 23.430 12.537 19.071 -0.549 -3.226 -1.723 C23 SC7 30 SC7 C24 C24 C 0 1 Y N N 22.863 11.782 20.130 0.361 -2.189 -1.837 C24 SC7 31 SC7 C25 C25 C 0 1 N N R 21.404 10.975 25.331 4.596 0.511 0.214 C25 SC7 32 SC7 C26 C26 C 0 1 N N N 20.192 11.747 24.767 5.674 1.596 0.169 C26 SC7 33 SC7 C27 C27 C 0 1 N N S 19.393 12.441 25.854 7.004 1.009 0.651 C27 SC7 34 SC7 C28 C28 C 0 1 N N N 19.017 11.457 26.958 6.823 0.450 2.065 C28 SC7 35 SC7 C29 C29 C 0 1 N N N 20.256 10.786 27.532 5.712 -0.602 2.055 C29 SC7 36 SC7 N3 N3 N 0 1 N N N 20.996 10.093 26.442 4.461 0.010 1.587 N3 SC7 37 SC7 O4 O4 O 0 1 N N N 18.235 12.988 25.236 8.001 2.032 0.665 O4 SC7 38 SC7 C30 C30 C 0 1 N N N 17.445 13.697 26.174 9.327 1.555 0.428 C30 SC7 39 SC7 C31 C31 C 0 1 N N N 16.412 14.505 25.383 10.306 2.730 0.466 C31 SC7 40 SC7 H1 H1 H 0 1 N N N 27.753 16.138 24.748 -4.976 2.193 -1.292 H1 SC7 41 SC7 H3 H3 H 0 1 N N N 26.011 12.653 22.827 -2.689 -0.876 0.639 H3 SC7 42 SC7 H5 H5 H 0 1 N N N 23.478 15.438 24.977 -0.722 2.248 -1.542 H5 SC7 43 SC7 H81 1H8 H 0 1 N N N 30.376 13.926 20.820 -6.385 2.554 1.780 H81 SC7 44 SC7 H82 2H8 H 0 1 N N N 30.633 13.386 22.512 -4.980 2.443 0.693 H82 SC7 45 SC7 H91 1H9 H 0 1 N N N 27.538 12.988 20.338 -8.182 0.801 1.381 H91 SC7 46 SC7 H92 2H9 H 0 1 N N N 26.707 14.250 21.285 -7.640 -0.779 0.767 H92 SC7 47 SC7 H101 1H10 H 0 0 N N N 29.030 14.542 19.326 -6.222 -1.075 2.779 H101 SC7 48 SC7 H102 2H10 H 0 0 N N N 27.415 15.390 19.341 -6.765 0.505 3.394 H102 SC7 49 SC7 H111 1H11 H 0 0 N N N 29.022 15.933 21.766 -8.059 -1.342 4.422 H111 SC7 50 SC7 H112 2H11 H 0 0 N N N 29.844 16.463 20.260 -9.106 -0.310 3.420 H112 SC7 51 SC7 H113 3H11 H 0 0 N N N 28.199 17.072 20.647 -8.564 -1.889 2.805 H113 SC7 52 SC7 H121 1H12 H 0 0 N N N 29.500 11.790 20.153 -6.570 2.350 -1.258 H121 SC7 53 SC7 H122 2H12 H 0 0 N N N 30.964 11.434 21.201 -7.913 2.628 -0.123 H122 SC7 54 SC7 H131 1H13 H 0 0 N N N 28.883 9.953 21.543 -7.174 4.753 -1.165 H131 SC7 55 SC7 H132 2H13 H 0 0 N N N 29.633 10.693 22.997 -6.870 4.762 0.589 H132 SC7 56 SC7 H133 3H13 H 0 0 N N N 28.133 11.398 22.302 -5.527 4.484 -0.545 H133 SC7 57 SC7 H141 1H14 H 0 0 N N N 25.382 16.894 26.821 -2.892 4.468 -1.673 H141 SC7 58 SC7 H142 2H14 H 0 0 N N N 26.274 17.831 25.575 -2.069 3.625 -3.008 H142 SC7 59 SC7 H143 3H14 H 0 0 N N N 24.490 17.655 25.460 -3.846 3.603 -2.902 H143 SC7 60 SC7 HN2 HN2 H 0 1 N N N 24.579 11.460 23.559 0.837 1.412 -1.065 HN2 SC7 61 SC7 H16 H16 H 0 1 N N N 21.701 11.519 22.712 2.145 -0.419 0.797 H16 SC7 62 SC7 H17 H17 H 0 1 N N N 22.906 9.574 24.689 2.978 1.920 0.412 H17 SC7 63 SC7 HO3 HO3 H 0 1 N N N 20.438 8.963 24.543 3.643 0.908 -2.227 HO3 SC7 64 SC7 H181 1H18 H 0 0 N N N 23.804 9.296 22.322 2.468 -0.665 -2.227 H181 SC7 65 SC7 H182 2H18 H 0 0 N N N 22.182 9.409 21.537 3.522 -1.456 -1.031 H182 SC7 66 SC7 H20 H20 H 0 1 N N N 25.579 9.810 20.878 2.684 -3.261 0.362 H20 SC7 67 SC7 H22 H22 H 0 1 N N N 25.192 12.888 17.849 -1.010 -5.082 -0.762 H22 SC7 68 SC7 H24 H24 H 0 1 N N N 21.843 11.961 20.436 0.164 -1.369 -2.511 H24 SC7 69 SC7 H25 H25 H 0 1 N N N 22.125 11.729 25.681 4.879 -0.309 -0.446 H25 SC7 70 SC7 H261 1H26 H 0 0 N N N 20.559 12.508 24.063 5.785 1.957 -0.854 H261 SC7 71 SC7 H262 2H26 H 0 0 N N N 19.530 11.021 24.273 5.385 2.423 0.818 H262 SC7 72 SC7 H27 H27 H 0 1 N N N 19.986 13.237 26.328 7.313 0.208 -0.021 H27 SC7 73 SC7 H281 1H28 H 0 0 N N N 18.500 12.001 27.762 7.755 -0.008 2.397 H281 SC7 74 SC7 H282 2H28 H 0 0 N N N 18.362 10.683 26.532 6.552 1.259 2.744 H282 SC7 75 SC7 H291 1H29 H 0 0 N N N 20.906 11.546 27.990 5.990 -1.417 1.386 H291 SC7 76 SC7 H292 2H29 H 0 0 N N N 19.955 10.052 28.295 5.571 -0.991 3.063 H292 SC7 77 SC7 HN3 HN3 H 0 1 N N N 20.399 9.383 26.068 4.162 0.743 2.212 HN3 SC7 78 SC7 H301 1H30 H 0 0 N N N 16.939 12.994 26.852 9.596 0.832 1.199 H301 SC7 79 SC7 H302 2H30 H 0 0 N N N 18.072 14.362 26.785 9.371 1.076 -0.550 H302 SC7 80 SC7 H311 1H31 H 0 0 N N N 15.534 14.699 26.017 11.318 2.366 0.285 H311 SC7 81 SC7 H312 2H31 H 0 0 N N N 16.856 15.461 25.070 10.037 3.452 -0.305 H312 SC7 82 SC7 H313 3H31 H 0 0 N N N 16.104 13.935 24.494 10.262 3.208 1.444 H313 SC7 83 # 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 SC7 F1 C21 SING N N 1 SC7 F2 C23 SING N N 2 SC7 C1 C2 SING Y N 3 SC7 C1 C6 DOUB Y N 4 SC7 C1 H1 SING N N 5 SC7 C2 C7 SING N N 6 SC7 C2 C3 DOUB Y N 7 SC7 C3 C4 SING Y N 8 SC7 C3 H3 SING N N 9 SC7 C4 C15 SING N N 10 SC7 C4 C5 DOUB Y N 11 SC7 C5 C6 SING Y N 12 SC7 C5 H5 SING N N 13 SC7 C6 C14 SING N N 14 SC7 C7 N1 SING N N 15 SC7 C7 O1 DOUB N N 16 SC7 N1 C9 SING N N 17 SC7 N1 C8 SING N N 18 SC7 C8 C12 SING N N 19 SC7 C8 H81 SING N N 20 SC7 C8 H82 SING N N 21 SC7 C9 C10 SING N N 22 SC7 C9 H91 SING N N 23 SC7 C9 H92 SING N N 24 SC7 C10 C11 SING N N 25 SC7 C10 H101 SING N N 26 SC7 C10 H102 SING N N 27 SC7 C11 H111 SING N N 28 SC7 C11 H112 SING N N 29 SC7 C11 H113 SING N N 30 SC7 C12 C13 SING N N 31 SC7 C12 H121 SING N N 32 SC7 C12 H122 SING N N 33 SC7 C13 H131 SING N N 34 SC7 C13 H132 SING N N 35 SC7 C13 H133 SING N N 36 SC7 C14 H141 SING N N 37 SC7 C14 H142 SING N N 38 SC7 C14 H143 SING N N 39 SC7 C15 O2 DOUB N N 40 SC7 C15 N2 SING N N 41 SC7 N2 C16 SING N N 42 SC7 N2 HN2 SING N N 43 SC7 C16 C18 SING N N 44 SC7 C16 C17 SING N N 45 SC7 C16 H16 SING N N 46 SC7 C17 O3 SING N N 47 SC7 C17 C25 SING N N 48 SC7 C17 H17 SING N N 49 SC7 O3 HO3 SING N N 50 SC7 C18 C19 SING N N 51 SC7 C18 H181 SING N N 52 SC7 C18 H182 SING N N 53 SC7 C19 C24 DOUB Y N 54 SC7 C19 C20 SING Y N 55 SC7 C20 C21 DOUB Y N 56 SC7 C20 H20 SING N N 57 SC7 C21 C22 SING Y N 58 SC7 C22 C23 DOUB Y N 59 SC7 C22 H22 SING N N 60 SC7 C23 C24 SING Y N 61 SC7 C24 H24 SING N N 62 SC7 C25 C26 SING N N 63 SC7 C25 N3 SING N N 64 SC7 C25 H25 SING N N 65 SC7 C26 C27 SING N N 66 SC7 C26 H261 SING N N 67 SC7 C26 H262 SING N N 68 SC7 C27 O4 SING N N 69 SC7 C27 C28 SING N N 70 SC7 C27 H27 SING N N 71 SC7 C28 C29 SING N N 72 SC7 C28 H281 SING N N 73 SC7 C28 H282 SING N N 74 SC7 C29 N3 SING N N 75 SC7 C29 H291 SING N N 76 SC7 C29 H292 SING N N 77 SC7 N3 HN3 SING N N 78 SC7 O4 C30 SING N N 79 SC7 C30 C31 SING N N 80 SC7 C30 H301 SING N N 81 SC7 C30 H302 SING N N 82 SC7 C31 H311 SING N N 83 SC7 C31 H312 SING N N 84 SC7 C31 H313 SING N N 85 # 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 SC7 SMILES ACDLabs 10.04 "O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3" SC7 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](CCN3)OCC" SC7 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](CCN3)OCC" SC7 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](CCN3)OCC)O)C" SC7 SMILES "OpenEye OEToolkits" 1.5.0 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CCN3)OCC)O)C" SC7 InChI InChI 1.03 "InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1" SC7 InChIKey InChI 1.03 JWYOKBPWLVCFKU-ICYKMPLBSA-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 SC7 "SYSTEMATIC NAME" ACDLabs 10.04 "N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide" SC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-2-yl]-1-hydroxy-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 SC7 "Create component" 2007-07-26 RCSB SC7 "Modify descriptor" 2011-06-04 RCSB #