data_LTZ # _chem_comp.id LTZ _chem_comp.name "(5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H43 Cl2 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-19 _chem_comp.pdbx_modified_date 2013-05-31 _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 696.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTZ _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 3W69 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LTZ CL2 CL2 CL 0 0 N N N -11.691 5.159 -2.794 -6.331 -2.218 0.546 CL2 LTZ 1 LTZ C30 C30 C 0 1 Y N N -11.999 4.586 -4.447 -5.062 -1.408 -0.319 C30 LTZ 2 LTZ C29 C29 C 0 1 Y N N -12.120 3.222 -4.654 -3.852 -2.045 -0.529 C29 LTZ 3 LTZ C28 C28 C 0 1 Y N N -12.373 2.763 -5.929 -2.842 -1.400 -1.218 C28 LTZ 4 LTZ C31 C31 C 0 1 Y N N -12.116 5.514 -5.486 -5.263 -0.128 -0.803 C31 LTZ 5 LTZ C32 C32 C 0 1 Y N N -12.355 5.049 -6.770 -4.252 0.516 -1.492 C32 LTZ 6 LTZ C27 C27 C 0 1 Y N N -12.504 3.672 -6.993 -3.041 -0.119 -1.697 C27 LTZ 7 LTZ C19 C19 C 0 1 N N S -12.771 3.169 -8.386 -1.940 0.584 -2.448 C19 LTZ 8 LTZ C33 C33 C 0 1 N N N -11.631 2.212 -8.756 -2.420 0.993 -3.842 C33 LTZ 9 LTZ C20 C20 C 0 1 N N R -14.148 2.472 -8.572 -1.453 1.814 -1.664 C20 LTZ 10 LTZ C21 C21 C 0 1 Y N N -15.092 3.056 -7.564 -2.218 1.955 -0.373 C21 LTZ 11 LTZ C26 C26 C 0 1 Y N N -15.535 2.285 -6.480 -3.169 2.950 -0.239 C26 LTZ 12 LTZ C25 C25 C 0 1 Y N N -16.386 2.833 -5.520 -3.871 3.081 0.944 C25 LTZ 13 LTZ C24 C24 C 0 1 Y N N -16.779 4.151 -5.637 -3.622 2.215 1.995 C24 LTZ 14 LTZ CL1 CL1 CL 0 0 N N N -17.832 4.880 -4.392 -4.504 2.378 3.481 CL1 LTZ 15 LTZ C23 C23 C 0 1 Y N N -16.338 4.944 -6.708 -2.671 1.219 1.860 C23 LTZ 16 LTZ C22 C22 C 0 1 Y N N -15.509 4.384 -7.672 -1.974 1.087 0.674 C22 LTZ 17 LTZ N4 N4 N 0 1 N N N -14.414 2.918 -9.953 -0.021 1.517 -1.392 N4 LTZ 18 LTZ C17 C17 C 0 1 N N N -15.253 2.510 -10.939 1.016 2.138 -0.762 C17 LTZ 19 LTZ C34 C34 C 0 1 N N N -16.244 1.406 -10.904 0.828 3.487 -0.117 C34 LTZ 20 LTZ C36 C36 C 0 1 N N N -17.392 1.831 -10.005 0.132 4.429 -1.100 C36 LTZ 21 LTZ C35 C35 C 0 1 N N N -15.567 0.115 -10.469 -0.031 3.336 1.140 C35 LTZ 22 LTZ N5 N5 N 0 1 N N N -12.817 4.308 -9.319 -0.755 -0.273 -2.543 N5 LTZ 23 LTZ C18 C18 C 0 1 N N N -13.659 3.944 -10.316 0.259 0.296 -1.944 C18 LTZ 24 LTZ S S S 0 1 N N N -13.886 4.599 -11.889 1.975 -0.006 -1.591 S LTZ 25 LTZ C16 C16 C 0 1 N N N -15.094 3.392 -12.119 2.207 1.523 -0.728 C16 LTZ 26 LTZ C15 C15 C 0 1 N N N -15.773 3.207 -13.413 3.440 2.013 -0.107 C15 LTZ 27 LTZ O3 O3 O 0 1 N N N -15.637 2.062 -13.817 3.671 3.208 -0.072 O3 LTZ 28 LTZ N1 N1 N 0 1 N N N -16.390 4.138 -14.140 4.319 1.141 0.426 N1 LTZ 29 LTZ C6 C6 C 0 1 N N S -16.731 3.826 -15.524 4.115 -0.313 0.555 C6 LTZ 30 LTZ C5 C5 C 0 1 N N N -17.343 5.124 -16.015 5.045 -0.743 1.717 C5 LTZ 31 LTZ C4 C4 C 0 1 N N N -17.433 6.095 -14.860 6.276 0.173 1.485 C4 LTZ 32 LTZ C1 C1 C 0 1 N N R -16.732 5.474 -13.664 5.641 1.482 0.971 C1 LTZ 33 LTZ C2 C2 C 0 1 N N N -17.761 5.308 -12.556 6.518 2.083 -0.130 C2 LTZ 34 LTZ C3 C3 C 0 1 N N N -17.847 6.583 -11.750 5.919 3.414 -0.589 C3 LTZ 35 LTZ C7 C7 C 0 1 N N N -15.527 3.451 -16.369 2.678 -0.614 0.892 C7 LTZ 36 LTZ O1 O1 O 0 1 N N N -14.405 3.864 -16.055 1.885 0.293 1.030 O1 LTZ 37 LTZ N2 N2 N 0 1 N N N -15.738 2.647 -17.428 2.273 -1.891 1.041 N2 LTZ 38 LTZ C11 C11 C 0 1 N N N -17.053 2.107 -17.764 0.855 -2.205 1.264 C11 LTZ 39 LTZ C10 C10 C 0 1 N N R -17.455 2.580 -19.166 0.400 -3.202 0.191 C10 LTZ 40 LTZ C12 C12 C 0 1 N N N -17.815 4.072 -19.256 0.333 -2.500 -1.167 C12 LTZ 41 LTZ N3 N3 N 0 1 N N N -16.378 2.221 -20.102 1.369 -4.305 0.133 N3 LTZ 42 LTZ C13 C13 C 0 1 N N N -16.690 1.561 -21.243 0.965 -5.582 0.283 C13 LTZ 43 LTZ C14 C14 C 0 1 N N N -18.144 1.353 -21.556 1.971 -6.703 0.224 C14 LTZ 44 LTZ O2 O2 O 0 1 N N N -15.833 1.147 -22.009 -0.208 -5.829 0.467 O2 LTZ 45 LTZ C9 C9 C 0 1 N N N -15.027 2.689 -19.722 2.787 -3.991 -0.090 C9 LTZ 46 LTZ C8 C8 C 0 1 N N N -14.665 2.200 -18.321 3.242 -2.994 0.977 C8 LTZ 47 LTZ H1 H1 H 0 1 N N N -12.018 2.530 -3.831 -3.696 -3.046 -0.155 H1 LTZ 48 LTZ H2 H2 H 0 1 N N N -12.471 1.703 -6.111 -1.898 -1.897 -1.382 H2 LTZ 49 LTZ H3 H3 H 0 1 N N N -12.022 6.572 -5.292 -6.209 0.368 -0.644 H3 LTZ 50 LTZ H4 H4 H 0 1 N N N -12.426 5.743 -7.594 -4.409 1.515 -1.871 H4 LTZ 51 LTZ H5 H5 H 0 1 N N N -11.614 1.370 -8.048 -3.264 1.676 -3.750 H5 LTZ 52 LTZ H6 H6 H 0 1 N N N -11.789 1.831 -9.776 -1.608 1.488 -4.375 H6 LTZ 53 LTZ H7 H7 H 0 1 N N N -10.672 2.749 -8.710 -2.729 0.106 -4.394 H7 LTZ 54 LTZ H8 H8 H 0 1 N N N -14.064 1.379 -8.485 -1.552 2.716 -2.267 H8 LTZ 55 LTZ H9 H9 H 0 1 N N N -15.215 1.258 -6.387 -3.362 3.626 -1.059 H9 LTZ 56 LTZ H10 H10 H 0 1 N N N -16.734 2.232 -4.693 -4.613 3.859 1.049 H10 LTZ 57 LTZ H11 H11 H 0 1 N N N -16.640 5.978 -6.782 -2.477 0.544 2.679 H11 LTZ 58 LTZ H12 H12 H 0 1 N N N -15.185 4.981 -8.512 -1.234 0.307 0.567 H12 LTZ 59 LTZ H13 H13 H 0 1 N N N -16.641 1.259 -11.919 1.801 3.898 0.154 H13 LTZ 60 LTZ H14 H14 H 0 1 N N N -18.142 1.027 -9.962 -0.840 4.018 -1.372 H14 LTZ 61 LTZ H15 H15 H 0 1 N N N -17.010 2.030 -8.993 -0.004 5.405 -0.634 H15 LTZ 62 LTZ H16 H16 H 0 1 N N N -17.855 2.744 -10.409 0.744 4.537 -1.996 H16 LTZ 63 LTZ H17 H17 H 0 1 N N N -16.308 -0.698 -10.446 0.365 2.528 1.756 H17 LTZ 64 LTZ H18 H18 H 0 1 N N N -14.768 -0.138 -11.181 -0.012 4.267 1.707 H18 LTZ 65 LTZ H19 H19 H 0 1 N N N -15.136 0.247 -9.466 -1.057 3.105 0.853 H19 LTZ 66 LTZ H21 H21 H 0 1 N N N -17.480 3.022 -15.566 4.402 -0.819 -0.367 H21 LTZ 67 LTZ H22 H22 H 0 1 N N N -16.712 5.552 -16.808 4.583 -0.540 2.683 H22 LTZ 68 LTZ H23 H23 H 0 1 N N N -16.942 7.041 -15.130 6.810 0.345 2.420 H23 LTZ 69 LTZ H24 H24 H 0 1 N N N -15.859 6.059 -13.340 5.533 2.193 1.791 H24 LTZ 70 LTZ H25 H25 H 0 1 N N N -18.744 5.088 -12.999 7.523 2.251 0.257 H25 LTZ 71 LTZ H26 H26 H 0 1 N N N -17.461 4.479 -11.899 6.564 1.395 -0.974 H26 LTZ 72 LTZ H27 H27 H 0 1 N N N -18.591 6.462 -10.949 5.619 3.997 0.282 H27 LTZ 73 LTZ H28 H28 H 0 1 N N N -16.865 6.804 -11.307 6.664 3.970 -1.158 H28 LTZ 74 LTZ H29 H29 H 0 1 N N N -18.147 7.412 -12.407 5.049 3.224 -1.217 H29 LTZ 75 LTZ H30 H30 H 0 1 N N N -17.793 2.461 -17.031 0.730 -2.649 2.252 H30 LTZ 76 LTZ H31 H31 H 0 1 N N N -17.014 1.008 -17.745 0.263 -1.293 1.195 H31 LTZ 77 LTZ H32 H32 H 0 1 N N N -18.353 2.014 -19.453 -0.585 -3.593 0.449 H32 LTZ 78 LTZ H33 H33 H 0 1 N N N -18.621 4.299 -18.543 1.339 -2.222 -1.482 H33 LTZ 79 LTZ H34 H34 H 0 1 N N N -16.930 4.678 -19.013 -0.105 -3.174 -1.903 H34 LTZ 80 LTZ H35 H35 H 0 1 N N N -18.151 4.307 -20.277 -0.282 -1.604 -1.083 H35 LTZ 81 LTZ H36 H36 H 0 1 N N N -18.241 0.813 -22.509 2.713 -6.567 1.010 H36 LTZ 82 LTZ H37 H37 H 0 1 N N N -18.611 0.765 -20.752 1.461 -7.656 0.365 H37 LTZ 83 LTZ H38 H38 H 0 1 N N N -18.645 2.329 -21.635 2.465 -6.696 -0.748 H38 LTZ 84 LTZ H39 H39 H 0 1 N N N -14.293 2.299 -20.442 3.380 -4.903 -0.018 H39 LTZ 85 LTZ H40 H40 H 0 1 N N N -15.007 3.789 -19.738 2.912 -3.547 -1.078 H40 LTZ 86 LTZ H41 H41 H 0 1 N N N -14.595 1.102 -18.309 4.226 -2.604 0.718 H41 LTZ 87 LTZ H42 H42 H 0 1 N N N -13.704 2.632 -18.005 3.287 -3.491 1.946 H42 LTZ 88 LTZ H20 H20 H 0 1 N N N -18.350 4.930 -16.412 5.319 -1.794 1.630 H20 LTZ 89 LTZ H43 H43 H 0 1 N N N -18.488 6.286 -14.615 6.940 -0.255 0.734 H43 LTZ 90 # 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 LTZ O2 C13 DOUB N N 1 LTZ C14 C13 SING N N 2 LTZ C13 N3 SING N N 3 LTZ N3 C9 SING N N 4 LTZ N3 C10 SING N N 5 LTZ C9 C8 SING N N 6 LTZ C12 C10 SING N N 7 LTZ C10 C11 SING N N 8 LTZ C8 N2 SING N N 9 LTZ C11 N2 SING N N 10 LTZ N2 C7 SING N N 11 LTZ C7 O1 DOUB N N 12 LTZ C7 C6 SING N N 13 LTZ C5 C6 SING N N 14 LTZ C5 C4 SING N N 15 LTZ C6 N1 SING N N 16 LTZ C4 C1 SING N N 17 LTZ N1 C1 SING N N 18 LTZ N1 C15 SING N N 19 LTZ O3 C15 DOUB N N 20 LTZ C1 C2 SING N N 21 LTZ C15 C16 SING N N 22 LTZ C2 C3 SING N N 23 LTZ C16 S SING N N 24 LTZ C16 C17 DOUB N N 25 LTZ S C18 SING N N 26 LTZ C17 C34 SING N N 27 LTZ C17 N4 SING N N 28 LTZ C34 C35 SING N N 29 LTZ C34 C36 SING N N 30 LTZ C18 N4 SING N N 31 LTZ C18 N5 DOUB N N 32 LTZ N4 C20 SING N N 33 LTZ N5 C19 SING N N 34 LTZ C33 C19 SING N N 35 LTZ C20 C19 SING N N 36 LTZ C20 C21 SING N N 37 LTZ C19 C27 SING N N 38 LTZ C22 C21 DOUB Y N 39 LTZ C22 C23 SING Y N 40 LTZ C21 C26 SING Y N 41 LTZ C27 C32 DOUB Y N 42 LTZ C27 C28 SING Y N 43 LTZ C32 C31 SING Y N 44 LTZ C23 C24 DOUB Y N 45 LTZ C26 C25 DOUB Y N 46 LTZ C28 C29 DOUB Y N 47 LTZ C24 C25 SING Y N 48 LTZ C24 CL1 SING N N 49 LTZ C31 C30 DOUB Y N 50 LTZ C29 C30 SING Y N 51 LTZ C30 CL2 SING N N 52 LTZ C29 H1 SING N N 53 LTZ C28 H2 SING N N 54 LTZ C31 H3 SING N N 55 LTZ C32 H4 SING N N 56 LTZ C33 H5 SING N N 57 LTZ C33 H6 SING N N 58 LTZ C33 H7 SING N N 59 LTZ C20 H8 SING N N 60 LTZ C26 H9 SING N N 61 LTZ C25 H10 SING N N 62 LTZ C23 H11 SING N N 63 LTZ C22 H12 SING N N 64 LTZ C34 H13 SING N N 65 LTZ C36 H14 SING N N 66 LTZ C36 H15 SING N N 67 LTZ C36 H16 SING N N 68 LTZ C35 H17 SING N N 69 LTZ C35 H18 SING N N 70 LTZ C35 H19 SING N N 71 LTZ C6 H21 SING N N 72 LTZ C5 H22 SING N N 73 LTZ C4 H23 SING N N 74 LTZ C1 H24 SING N N 75 LTZ C2 H25 SING N N 76 LTZ C2 H26 SING N N 77 LTZ C3 H27 SING N N 78 LTZ C3 H28 SING N N 79 LTZ C3 H29 SING N N 80 LTZ C11 H30 SING N N 81 LTZ C11 H31 SING N N 82 LTZ C10 H32 SING N N 83 LTZ C12 H33 SING N N 84 LTZ C12 H34 SING N N 85 LTZ C12 H35 SING N N 86 LTZ C14 H36 SING N N 87 LTZ C14 H37 SING N N 88 LTZ C14 H38 SING N N 89 LTZ C9 H39 SING N N 90 LTZ C9 H40 SING N N 91 LTZ C8 H41 SING N N 92 LTZ C8 H42 SING N N 93 LTZ C5 H20 SING N N 94 LTZ C4 H43 SING N N 95 # 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 LTZ SMILES ACDLabs 12.01 "O=C(N6C(C)CN(C(=O)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)C(CC)CC5)CC6)C" LTZ InChI InChI 1.03 "InChI=1S/C36H43Cl2N5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3/t22-,28-,29+,32-,36+/m1/s1" LTZ InChIKey InChI 1.03 NYMONQQQYOURJF-GTVZXTIFSA-N LTZ SMILES_CANONICAL CACTVS 3.370 "CC[C@@H]1CC[C@H](N1C(=O)C2=C(C(C)C)N3[C@H](c4ccc(Cl)cc4)[C@@](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([C@H](C)C6)C(C)=O" LTZ SMILES CACTVS 3.370 "CC[CH]1CC[CH](N1C(=O)C2=C(C(C)C)N3[CH](c4ccc(Cl)cc4)[C](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([CH](C)C6)C(C)=O" LTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1CC[C@H](N1C(=O)C2=C(N3[C@@H]([C@](N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN([C@@H](C6)C)C(=O)C" LTZ SMILES "OpenEye OEToolkits" 1.7.6 "CCC1CCC(N1C(=O)C2=C(N3C(C(N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN(C(C6)C)C(=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 LTZ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-ethylpyrrolidin-2-yl]carbonyl}-2-methylpiperazin-1-yl]ethanone" LTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]carbonyl]-5-ethyl-pyrrolidin-2-yl]carbonyl-2-methyl-piperazin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTZ "Create component" 2013-02-19 PDBJ LTZ "Initial release" 2013-06-05 RCSB #