data_HL7 # _chem_comp.id HL7 _chem_comp.name "(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H47 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-10 _chem_comp.pdbx_modified_date 2019-07-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 657.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HL7 _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 6E1A _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 HL7 O1 O1 O 0 1 N N N -22.194 12.545 -20.531 8.314 0.121 -1.620 O1 HL7 1 HL7 C13 C1 C 0 1 N N N -18.381 10.302 -23.048 1.133 0.412 2.620 C13 HL7 2 HL7 N3 N1 N 0 1 N N N -13.809 11.058 -25.524 -3.193 -2.565 0.289 N3 HL7 3 HL7 C12 C2 C 0 1 N N N -19.137 9.292 -22.194 2.630 0.481 2.306 C12 HL7 4 HL7 C11 C3 C 0 1 N N N -19.067 9.701 -20.718 2.820 0.887 0.842 C11 HL7 5 HL7 C6 C4 C 0 1 N N N -22.079 11.931 -21.574 7.485 -0.151 -2.466 C6 HL7 6 HL7 C7 C5 C 0 1 N N N -21.715 11.620 -23.959 9.125 -1.614 -3.519 C7 HL7 7 HL7 C10 C6 C 0 1 N N N -22.384 7.682 -19.429 3.983 2.741 -1.181 C10 HL7 8 HL7 C9 C7 C 0 1 N N N -23.765 7.788 -20.020 4.980 3.354 -2.196 C9 HL7 9 HL7 C8 C8 C 0 1 N N N -23.859 9.146 -20.708 6.338 2.765 -1.740 C8 HL7 10 HL7 N2 N2 N 0 1 N N N -16.964 10.359 -22.670 0.491 -0.567 1.735 N2 HL7 11 HL7 N1 N3 N 0 1 N N N -21.845 12.447 -22.772 7.792 -1.009 -3.459 N1 HL7 12 HL7 C5 C9 C 0 1 N N S -22.511 9.818 -20.485 6.000 1.321 -1.315 C5 HL7 13 HL7 C4 C10 C 0 1 N N R -21.542 8.650 -20.273 4.500 1.304 -0.959 C4 HL7 14 HL7 C3 C11 C 0 1 N N S -20.046 8.913 -19.730 4.313 0.899 0.504 C3 HL7 15 HL7 C23 C12 C 0 1 Y N N -8.745 9.392 -31.084 -8.452 3.486 -0.441 C23 HL7 16 HL7 C24 C13 C 0 1 Y N N -7.507 8.327 -29.482 -9.386 2.458 1.396 C24 HL7 17 HL7 C2 C14 C 0 1 N N N -19.476 7.409 -19.623 5.029 1.905 1.406 C2 HL7 18 HL7 C1 C15 C 0 1 N N N -19.230 7.504 -17.236 5.954 0.241 2.884 C1 HL7 19 HL7 N4 N4 N 0 1 Y N N -8.087 8.294 -30.689 -8.987 3.543 0.763 N4 HL7 20 HL7 C14 C16 C 0 1 N N N -16.317 11.385 -23.495 -0.919 -0.761 2.100 C14 HL7 21 HL7 S S1 S 0 1 N N N -8.501 11.893 -27.978 -8.516 -0.456 -1.236 S HL7 22 HL7 C16 C17 C 0 1 N N N -14.994 11.905 -25.613 -2.922 -2.331 1.720 C16 HL7 23 HL7 C15 C18 C 0 1 N N N -15.746 10.832 -24.770 -1.486 -1.955 1.329 C15 HL7 24 HL7 C17 C19 C 0 1 Y N N -12.581 11.198 -26.125 -4.448 -2.068 -0.071 C17 HL7 25 HL7 C18 C20 C 0 1 Y N N -12.462 11.847 -27.355 -4.587 -1.288 -1.212 C18 HL7 26 HL7 C22 C21 C 0 1 Y N N -8.868 10.537 -30.316 -8.291 2.275 -1.087 C22 HL7 27 HL7 C21 C22 C 0 1 Y N N -8.265 10.528 -29.066 -8.700 1.112 -0.452 C21 HL7 28 HL7 O2 O2 O 0 1 N N N -8.573 13.092 -28.770 -8.462 -0.202 -2.633 O2 HL7 29 HL7 C20 C23 C 0 1 Y N N -10.086 11.611 -27.268 -6.934 -1.083 -0.783 C20 HL7 30 HL7 C19 C24 C 0 1 Y N N -11.221 12.054 -27.926 -5.829 -0.798 -1.564 C19 HL7 31 HL7 O3 O3 O 0 1 N N N -7.519 11.809 -26.928 -9.476 -1.318 -0.640 O3 HL7 32 HL7 C25 C25 C 0 1 Y N N -7.555 9.417 -28.630 -9.258 1.211 0.813 C25 HL7 33 HL7 C26 C26 C 0 1 Y N N -10.183 10.946 -26.056 -6.800 -1.864 0.351 C26 HL7 34 HL7 C27 C27 C 0 1 Y N N -11.427 10.740 -25.491 -5.561 -2.357 0.709 C27 HL7 35 HL7 C28 C28 C 0 1 N N N -14.395 10.080 -24.597 -2.131 -1.587 -0.014 C28 HL7 36 HL7 C29 C29 C 0 1 N N N -16.848 10.785 -21.264 0.620 -0.173 0.326 C29 HL7 37 HL7 C30 C30 C 0 1 N N N -17.592 9.841 -20.320 2.101 -0.122 -0.057 C30 HL7 38 HL7 N N5 N 0 1 N N N -18.558 7.251 -18.510 5.035 1.379 2.780 N HL7 39 HL7 C C31 C 0 1 N N N -17.948 5.930 -18.524 5.388 2.429 3.744 C HL7 40 HL7 C31 C32 C 0 1 Y N N -20.071 9.642 -18.335 4.885 -0.479 0.719 C31 HL7 41 HL7 C36 C33 C 0 1 Y N N -20.460 10.977 -18.230 4.630 -1.456 -0.232 C36 HL7 42 HL7 C35 C34 C 0 1 Y N N -20.528 11.602 -16.996 5.133 -2.732 -0.072 C35 HL7 43 HL7 C34 C35 C 0 1 Y N N -20.198 10.909 -15.852 5.893 -3.038 1.041 C34 HL7 44 HL7 C33 C36 C 0 1 Y N N -19.789 9.588 -15.938 6.148 -2.065 1.987 C33 HL7 45 HL7 C32 C37 C 0 1 Y N N -19.714 8.940 -17.171 5.646 -0.782 1.828 C32 HL7 46 HL7 O O4 O 0 1 N N N -22.166 10.579 -21.682 6.260 0.406 -2.412 O HL7 47 HL7 H1 H1 H 0 1 N N N -18.830 11.297 -22.910 0.994 0.110 3.658 H1 HL7 48 HL7 H2 H2 H 0 1 N N N -18.459 10.008 -24.105 0.684 1.393 2.464 H2 HL7 49 HL7 H3 H3 H 0 1 N N N -20.189 9.259 -22.514 3.104 1.219 2.953 H3 HL7 50 HL7 H4 H4 H 0 1 N N N -18.684 8.297 -22.319 3.082 -0.496 2.474 H4 HL7 51 HL7 H5 H5 H 0 1 N N N -19.453 10.731 -20.702 2.402 1.881 0.682 H5 HL7 52 HL7 H6 H6 H 0 1 N N N -21.524 12.260 -24.833 9.877 -0.830 -3.607 H6 HL7 53 HL7 H7 H7 H 0 1 N N N -20.877 10.919 -23.828 9.304 -2.188 -2.610 H7 HL7 54 HL7 H8 H8 H 0 1 N N N -22.645 11.054 -24.115 9.186 -2.275 -4.384 H8 HL7 55 HL7 H9 H9 H 0 1 N N N -22.000 6.655 -19.514 3.998 3.300 -0.246 H9 HL7 56 HL7 H10 H10 H 0 1 N N N -22.387 7.986 -18.372 2.976 2.724 -1.598 H10 HL7 57 HL7 H11 H11 H 0 1 N N N -24.522 7.715 -19.225 4.742 3.035 -3.211 H11 HL7 58 HL7 H12 H12 H 0 1 N N N -23.924 6.983 -20.752 4.984 4.441 -2.125 H12 HL7 59 HL7 H13 H13 H 0 1 N N N -24.665 9.747 -20.261 7.050 2.763 -2.565 H13 HL7 60 HL7 H14 H14 H 0 1 N N N -24.050 9.018 -21.784 6.733 3.329 -0.895 H14 HL7 61 HL7 H16 H16 H 0 1 N N N -21.755 13.439 -22.862 7.130 -1.225 -4.135 H16 HL7 62 HL7 H17 H17 H 0 1 N N N -22.541 10.460 -19.592 6.593 1.039 -0.445 H17 HL7 63 HL7 H18 H18 H 0 1 N N N -21.417 8.172 -21.256 3.969 0.609 -1.610 H18 HL7 64 HL7 H19 H19 H 0 1 N N N -9.207 9.383 -32.060 -8.141 4.397 -0.931 H19 HL7 65 HL7 H20 H20 H 0 1 N N N -6.969 7.450 -29.154 -9.819 2.544 2.382 H20 HL7 66 HL7 H21 H21 H 0 1 N N N -20.321 6.718 -19.487 6.054 2.040 1.061 H21 HL7 67 HL7 H22 H22 H 0 1 N N N -18.948 7.163 -20.556 4.502 2.859 1.381 H22 HL7 68 HL7 H23 H23 H 0 1 N N N -20.091 6.826 -17.139 6.978 0.592 2.757 H23 HL7 69 HL7 H24 H24 H 0 1 N N N -18.525 7.321 -16.412 5.850 -0.215 3.868 H24 HL7 70 HL7 H25 H25 H 0 1 N N N -15.502 11.841 -22.914 -0.994 -0.950 3.170 H25 HL7 71 HL7 H26 H26 H 0 1 N N N -17.062 12.154 -23.748 -1.486 0.136 1.849 H26 HL7 72 HL7 H27 H27 H 0 1 N N N -14.894 12.885 -25.124 -3.489 -1.500 2.139 H27 HL7 73 HL7 H28 H28 H 0 1 N N N -15.384 12.042 -26.633 -2.985 -3.234 2.327 H28 HL7 74 HL7 H29 H29 H 0 1 N N N -16.474 10.262 -25.365 -0.801 -2.802 1.279 H29 HL7 75 HL7 H30 H30 H 0 1 N N N -13.349 12.191 -27.866 -3.724 -1.064 -1.822 H30 HL7 76 HL7 H31 H31 H 0 1 N N N -9.410 11.400 -30.674 -7.853 2.235 -2.073 H31 HL7 77 HL7 H32 H32 H 0 1 N N N -11.137 12.557 -28.878 -5.938 -0.191 -2.451 H32 HL7 78 HL7 H33 H33 H 0 1 N N N -7.062 9.404 -27.669 -9.587 0.326 1.337 H33 HL7 79 HL7 H34 H34 H 0 1 N N N -9.293 10.592 -25.557 -7.665 -2.088 0.956 H34 HL7 80 HL7 H35 H35 H 0 1 N N N -11.506 10.219 -24.548 -5.457 -2.967 1.594 H35 HL7 81 HL7 H36 H36 H 0 1 N N N -14.396 9.043 -24.964 -1.523 -1.861 -0.877 H36 HL7 82 HL7 H37 H37 H 0 1 N N N -13.981 10.108 -23.578 -2.487 -0.558 -0.058 H37 HL7 83 HL7 H38 H38 H 0 1 N N N -15.784 10.802 -20.984 0.107 -0.901 -0.303 H38 HL7 84 HL7 H39 H39 H 0 1 N N N -17.271 11.796 -21.162 0.173 0.810 0.181 H39 HL7 85 HL7 H40 H40 H 0 1 N N N -17.116 8.850 -20.356 2.197 0.185 -1.099 H40 HL7 86 HL7 H41 H41 H 0 1 N N N -17.534 10.239 -19.296 2.545 -1.109 0.074 H41 HL7 87 HL7 H43 H43 H 0 1 N N N -17.258 5.835 -17.673 4.659 3.238 3.683 H43 HL7 88 HL7 H44 H44 H 0 1 N N N -18.733 5.163 -18.447 5.385 2.013 4.752 H44 HL7 89 HL7 H45 H45 H 0 1 N N N -17.392 5.793 -19.463 6.380 2.816 3.514 H45 HL7 90 HL7 H46 H46 H 0 1 N N N -20.711 11.531 -19.123 4.036 -1.217 -1.101 H46 HL7 91 HL7 H47 H47 H 0 1 N N N -20.840 12.634 -16.930 4.932 -3.490 -0.815 H47 HL7 92 HL7 H48 H48 H 0 1 N N N -20.258 11.395 -14.889 6.286 -4.035 1.171 H48 HL7 93 HL7 H49 H49 H 0 1 N N N -19.525 9.053 -15.038 6.742 -2.305 2.857 H49 HL7 94 # # 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 HL7 C23 N4 DOUB Y N 1 HL7 C23 C22 SING Y N 2 HL7 N4 C24 SING Y N 3 HL7 C22 C21 DOUB Y N 4 HL7 C24 C25 DOUB Y N 5 HL7 C21 C25 SING Y N 6 HL7 C21 S SING N N 7 HL7 O2 S DOUB N N 8 HL7 S C20 SING N N 9 HL7 S O3 DOUB N N 10 HL7 C19 C18 DOUB Y N 11 HL7 C19 C20 SING Y N 12 HL7 C18 C17 SING Y N 13 HL7 C20 C26 DOUB Y N 14 HL7 C17 N3 SING N N 15 HL7 C17 C27 DOUB Y N 16 HL7 C26 C27 SING Y N 17 HL7 C16 N3 SING N N 18 HL7 C16 C15 SING N N 19 HL7 N3 C28 SING N N 20 HL7 C15 C28 SING N N 21 HL7 C15 C14 SING N N 22 HL7 C7 N1 SING N N 23 HL7 C14 N2 SING N N 24 HL7 C13 N2 SING N N 25 HL7 C13 C12 SING N N 26 HL7 N1 C6 SING N N 27 HL7 N2 C29 SING N N 28 HL7 C12 C11 SING N N 29 HL7 O C6 SING N N 30 HL7 O C5 SING N N 31 HL7 C6 O1 DOUB N N 32 HL7 C29 C30 SING N N 33 HL7 C11 C30 SING N N 34 HL7 C11 C3 SING N N 35 HL7 C8 C5 SING N N 36 HL7 C8 C9 SING N N 37 HL7 C5 C4 SING N N 38 HL7 C4 C3 SING N N 39 HL7 C4 C10 SING N N 40 HL7 C9 C10 SING N N 41 HL7 C3 C2 SING N N 42 HL7 C3 C31 SING N N 43 HL7 C2 N SING N N 44 HL7 C N SING N N 45 HL7 N C1 SING N N 46 HL7 C31 C36 DOUB Y N 47 HL7 C31 C32 SING Y N 48 HL7 C36 C35 SING Y N 49 HL7 C1 C32 SING N N 50 HL7 C32 C33 DOUB Y N 51 HL7 C35 C34 DOUB Y N 52 HL7 C33 C34 SING Y N 53 HL7 C13 H1 SING N N 54 HL7 C13 H2 SING N N 55 HL7 C12 H3 SING N N 56 HL7 C12 H4 SING N N 57 HL7 C11 H5 SING N N 58 HL7 C7 H6 SING N N 59 HL7 C7 H7 SING N N 60 HL7 C7 H8 SING N N 61 HL7 C10 H9 SING N N 62 HL7 C10 H10 SING N N 63 HL7 C9 H11 SING N N 64 HL7 C9 H12 SING N N 65 HL7 C8 H13 SING N N 66 HL7 C8 H14 SING N N 67 HL7 N1 H16 SING N N 68 HL7 C5 H17 SING N N 69 HL7 C4 H18 SING N N 70 HL7 C23 H19 SING N N 71 HL7 C24 H20 SING N N 72 HL7 C2 H21 SING N N 73 HL7 C2 H22 SING N N 74 HL7 C1 H23 SING N N 75 HL7 C1 H24 SING N N 76 HL7 C14 H25 SING N N 77 HL7 C14 H26 SING N N 78 HL7 C16 H27 SING N N 79 HL7 C16 H28 SING N N 80 HL7 C15 H29 SING N N 81 HL7 C18 H30 SING N N 82 HL7 C22 H31 SING N N 83 HL7 C19 H32 SING N N 84 HL7 C25 H33 SING N N 85 HL7 C26 H34 SING N N 86 HL7 C27 H35 SING N N 87 HL7 C28 H36 SING N N 88 HL7 C28 H37 SING N N 89 HL7 C29 H38 SING N N 90 HL7 C29 H39 SING N N 91 HL7 C30 H40 SING N N 92 HL7 C30 H41 SING N N 93 HL7 C H43 SING N N 94 HL7 C H44 SING N N 95 HL7 C H45 SING N N 96 HL7 C36 H46 SING N N 97 HL7 C35 H47 SING N N 98 HL7 C34 H48 SING N N 99 HL7 C33 H49 SING N N 100 # # 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 HL7 SMILES ACDLabs 12.01 "O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5ccc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C" HL7 InChI InChI 1.03 "InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1" HL7 InChIKey InChI 1.03 RQQWEQZHCLJHSS-IWQNTTPNSA-N HL7 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7" HL7 SMILES CACTVS 3.385 "CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7" HL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7" HL7 SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)OC1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7" # # 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 HL7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate" HL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{S},2~{R})-2-[(4~{S})-2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] ~{N}-methylcarbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HL7 "Create component" 2018-07-10 RCSB HL7 "Initial release" 2019-07-10 RCSB ##