data_PZ1 # _chem_comp.id PZ1 _chem_comp.name "(6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H41 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 587.706 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZ1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FS4,2BKS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PZ1 C1 C1 C 0 1 N N N 127.151 17.548 44.825 -9.519 -1.459 -2.629 C1 PZ1 1 PZ1 O1 O1 O 0 1 N N N 127.452 18.913 45.026 -8.367 -0.891 -2.003 O1 PZ1 2 PZ1 C2 C2 C 0 1 Y N N 127.672 19.228 46.377 -8.749 -0.497 -0.760 C2 PZ1 3 PZ1 C3 C3 C 0 1 Y N N 128.987 19.093 46.972 -7.831 0.092 0.096 C3 PZ1 4 PZ1 C4 C4 C 0 1 N N N 130.147 18.594 46.101 -6.408 0.303 -0.355 C4 PZ1 5 PZ1 O2 O2 O 0 1 N N N 131.412 18.485 46.731 -5.666 0.936 0.690 O2 PZ1 6 PZ1 C5 C5 C 0 1 Y N N 126.568 19.689 47.156 -10.058 -0.690 -0.342 C5 PZ1 7 PZ1 C6 C6 C 0 1 Y N N 126.751 20.024 48.546 -10.445 -0.289 0.922 C6 PZ1 8 PZ1 C7 C7 C 0 1 Y N N 128.042 19.894 49.139 -9.528 0.305 1.770 C7 PZ1 9 PZ1 C8 C8 C 0 1 Y N N 129.147 19.432 48.359 -8.224 0.498 1.357 C8 PZ1 10 PZ1 C20 C20 C 0 1 N N R 128.266 17.031 37.414 4.925 1.884 0.421 C20 PZ1 11 PZ1 C21 C21 C 0 1 N N N 127.775 16.915 35.961 6.139 1.801 -0.506 C21 PZ1 12 PZ1 N2 N2 N 0 1 N N N 128.782 16.454 35.025 6.586 3.163 -0.830 N2 PZ1 13 PZ1 C22 C22 C 0 1 N N N 130.227 16.683 35.156 5.590 3.722 -1.750 C22 PZ1 14 PZ1 C23 C23 C 0 1 N N N 130.730 17.113 36.559 4.213 3.616 -1.161 C23 PZ1 15 PZ1 N3 N3 N 0 1 N N N 129.793 17.266 37.601 3.919 2.769 -0.166 N3 PZ1 16 PZ1 O5 O5 O 0 1 N N N 131.933 17.297 36.685 3.335 4.330 -1.598 O5 PZ1 17 PZ1 C24 C24 C 0 1 N N N 127.363 18.150 38.007 4.329 0.487 0.606 C24 PZ1 18 PZ1 O6 O6 O 0 1 N N N 127.220 17.910 39.396 5.331 -0.394 1.117 O6 PZ1 19 PZ1 C25 C25 C 0 1 Y N N 130.503 19.024 39.239 1.578 2.264 -0.487 C25 PZ1 20 PZ1 C26 C26 C 0 1 Y N N 130.289 17.645 38.864 2.607 2.725 0.324 C26 PZ1 21 PZ1 C27 C27 C 0 1 Y N N 130.594 16.601 39.837 2.335 3.143 1.619 C27 PZ1 22 PZ1 C28 C28 C 0 1 Y N N 131.086 16.967 41.136 1.042 3.100 2.101 C28 PZ1 23 PZ1 C29 C29 C 0 1 Y N N 131.285 18.373 41.487 0.014 2.640 1.291 C29 PZ1 24 PZ1 C30 C30 C 0 1 Y N N 130.989 19.377 40.523 0.286 2.218 -0.002 C30 PZ1 25 PZ1 O7 O7 O 0 1 N N N 131.733 18.803 42.746 -1.259 2.598 1.766 O7 PZ1 26 PZ1 C31 C31 C 0 1 N N N 132.843 18.199 43.362 -2.054 1.967 0.761 C31 PZ1 27 PZ1 C32 C32 C 0 1 N N N 133.053 18.862 44.742 -3.481 1.783 1.281 C32 PZ1 28 PZ1 C33 C33 C 0 1 N N N 132.513 17.996 45.911 -4.333 1.108 0.204 C33 PZ1 29 PZ1 C34 C34 C 0 1 N N N 121.326 16.224 38.927 2.438 -1.428 -3.222 C34 PZ1 30 PZ1 C9 C9 C 0 1 N N N 127.041 19.652 41.101 5.511 -2.714 1.849 C9 PZ1 31 PZ1 C10 C10 C 0 1 N N N 126.216 20.581 41.812 4.989 -3.961 1.859 C10 PZ1 32 PZ1 C11 C11 C 0 1 N N N 124.795 20.686 41.529 3.702 -4.202 1.344 C11 PZ1 33 PZ1 C12 C12 C 0 1 N N R 124.177 19.843 40.512 2.741 -3.063 1.135 C12 PZ1 34 PZ1 C13 C13 C 0 1 N N N 125.046 18.921 39.819 3.454 -1.763 0.957 C13 PZ1 35 PZ1 C14 C14 C 0 1 N N N 126.441 18.815 40.092 4.736 -1.603 1.295 C14 PZ1 36 PZ1 C15 C15 C 0 1 N N N 123.993 21.696 42.328 3.308 -5.463 1.047 C15 PZ1 37 PZ1 C16 C16 C 0 1 N N N 122.468 21.790 42.010 2.055 -5.684 0.433 C16 PZ1 38 PZ1 C17 C17 C 0 1 N N N 121.856 20.866 40.915 1.357 -4.653 -0.088 C17 PZ1 39 PZ1 N1 N1 N 0 1 N N N 122.759 19.914 40.200 1.894 -3.377 -0.019 N1 PZ1 40 PZ1 C18 C18 C 0 1 N N N 122.145 19.026 39.147 1.626 -2.382 -1.060 C18 PZ1 41 PZ1 C19 C19 C 0 1 N N N 121.894 17.560 39.534 2.639 -2.544 -2.195 C19 PZ1 42 PZ1 O3 O3 O 0 1 N N N 120.386 14.984 39.113 3.305 -1.645 -4.337 O3 PZ1 43 PZ1 H1C1 1H1C H 0 0 N N N 126.195 17.308 45.314 -9.868 -2.310 -2.044 H1C1 PZ1 44 PZ1 H1C2 2H1C H 0 0 N N N 127.950 16.929 45.258 -10.308 -0.710 -2.687 H1C2 PZ1 45 PZ1 H1C3 3H1C H 0 0 N N N 127.073 17.344 43.747 -9.259 -1.791 -3.635 H1C3 PZ1 46 PZ1 H4C1 1H4C H 0 0 N N N 130.274 19.354 45.316 -5.955 -0.660 -0.591 H4C1 PZ1 47 PZ1 H4C2 2H4C H 0 0 N N N 129.875 17.590 45.742 -6.398 0.936 -1.242 H4C2 PZ1 48 PZ1 H5 H5 H 0 1 N N N 125.593 19.787 46.702 -10.775 -1.153 -1.005 H5 PZ1 49 PZ1 H6 H6 H 0 1 N N N 125.915 20.372 49.135 -11.464 -0.438 1.247 H6 PZ1 50 PZ1 H7 H7 H 0 1 N N N 128.185 20.145 50.180 -9.833 0.618 2.758 H7 PZ1 51 PZ1 H8 H8 H 0 1 N N N 130.119 19.336 48.820 -7.510 0.962 2.021 H8 PZ1 52 PZ1 H20 H20 H 0 1 N N N 128.168 16.074 37.948 5.234 2.278 1.389 H20 PZ1 53 PZ1 H211 1H21 H 0 0 N N N 127.485 17.927 35.642 6.944 1.262 -0.006 H211 PZ1 54 PZ1 H212 2H21 H 0 0 N N N 126.942 16.197 35.942 5.863 1.280 -1.423 H212 PZ1 55 PZ1 H2 H2 H 0 1 N N N 128.685 15.459 35.022 7.445 3.070 -1.352 H2 PZ1 56 PZ1 H221 1H22 H 0 0 N N N 130.457 17.525 34.487 5.824 4.769 -1.942 H221 PZ1 57 PZ1 H222 2H22 H 0 0 N N N 130.731 15.739 34.904 5.620 3.171 -2.691 H222 PZ1 58 PZ1 H241 1H24 H 0 0 N N N 126.378 18.144 37.517 3.497 0.538 1.308 H241 PZ1 59 PZ1 H242 2H24 H 0 0 N N N 127.827 19.133 37.842 3.972 0.115 -0.354 H242 PZ1 60 PZ1 H25 H25 H 0 1 N N N 130.288 19.804 38.524 1.789 1.939 -1.495 H25 PZ1 61 PZ1 H27 H27 H 0 1 N N N 130.451 15.561 39.582 3.135 3.502 2.250 H27 PZ1 62 PZ1 H28 H28 H 0 1 N N N 131.311 16.198 41.860 0.831 3.426 3.109 H28 PZ1 63 PZ1 H30 H30 H 0 1 N N N 131.136 20.418 40.772 -0.514 1.859 -0.632 H30 PZ1 64 PZ1 H311 1H31 H 0 0 N N N 133.740 18.331 42.739 -1.628 0.994 0.518 H311 PZ1 65 PZ1 H312 2H31 H 0 0 N N N 132.660 17.122 43.489 -2.071 2.590 -0.133 H312 PZ1 66 PZ1 H321 1H32 H 0 0 N N N 132.497 19.811 44.745 -3.908 2.756 1.524 H321 PZ1 67 PZ1 H322 2H32 H 0 0 N N N 134.132 19.016 44.893 -3.465 1.160 2.175 H322 PZ1 68 PZ1 H331 1H33 H 0 0 N N N 132.090 17.114 45.407 -3.907 0.134 -0.039 H331 PZ1 69 PZ1 H332 2H33 H 0 0 N N N 133.360 17.845 46.596 -4.350 1.730 -0.690 H332 PZ1 70 PZ1 H341 1H34 H 0 0 N N N 122.179 15.659 39.331 1.402 -1.429 -3.562 H341 PZ1 71 PZ1 H342 2H34 H 0 0 N N N 120.857 16.646 38.026 2.669 -0.467 -2.764 H342 PZ1 72 PZ1 H9 H9 H 0 1 N N N 128.097 19.579 41.317 6.499 -2.540 2.250 H9 PZ1 73 PZ1 H10 H10 H 0 1 N N N 126.656 21.213 42.569 5.562 -4.774 2.280 H10 PZ1 74 PZ1 H112 12H1 H 0 0 N N N 123.092 20.094 40.450 2.103 -2.987 2.016 H112 PZ1 75 PZ1 H13 H13 H 0 1 N N N 124.620 18.283 39.059 2.915 -0.924 0.542 H13 PZ1 76 PZ1 H15 H15 H 0 1 N N N 124.455 22.319 43.080 3.955 -6.299 1.269 H15 PZ1 77 PZ1 H16 H16 H 0 1 N N N 121.842 22.490 42.544 1.652 -6.684 0.381 H16 PZ1 78 PZ1 H17 H17 H 0 1 N N N 120.803 20.912 40.678 0.396 -4.820 -0.552 H17 PZ1 79 PZ1 H181 1H18 H 0 0 N N N 122.882 18.990 38.331 0.618 -2.525 -1.449 H181 PZ1 80 PZ1 H182 2H18 H 0 0 N N N 121.170 19.462 38.885 1.713 -1.381 -0.636 H182 PZ1 81 PZ1 H191 1H19 H 0 0 N N N 122.941 17.268 39.367 3.650 -2.488 -1.791 H191 PZ1 82 PZ1 H192 2H19 H 0 0 N N N 121.204 17.698 40.380 2.494 -3.512 -2.676 H192 PZ1 83 PZ1 H3 H3 H 0 1 N N N 120.196 14.600 38.265 3.206 -0.881 -4.921 H3 PZ1 84 # 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 PZ1 C1 O1 SING N N 1 PZ1 C1 H1C1 SING N N 2 PZ1 C1 H1C2 SING N N 3 PZ1 C1 H1C3 SING N N 4 PZ1 O1 C2 SING N N 5 PZ1 C2 C3 SING Y N 6 PZ1 C2 C5 DOUB Y N 7 PZ1 C3 C4 SING N N 8 PZ1 C3 C8 DOUB Y N 9 PZ1 C4 O2 SING N N 10 PZ1 C4 H4C1 SING N N 11 PZ1 C4 H4C2 SING N N 12 PZ1 O2 C33 SING N N 13 PZ1 C5 C6 SING Y N 14 PZ1 C5 H5 SING N N 15 PZ1 C6 C7 DOUB Y N 16 PZ1 C6 H6 SING N N 17 PZ1 C7 C8 SING Y N 18 PZ1 C7 H7 SING N N 19 PZ1 C8 H8 SING N N 20 PZ1 C20 C21 SING N N 21 PZ1 C20 N3 SING N N 22 PZ1 C20 C24 SING N N 23 PZ1 C20 H20 SING N N 24 PZ1 C21 N2 SING N N 25 PZ1 C21 H211 SING N N 26 PZ1 C21 H212 SING N N 27 PZ1 N2 C22 SING N N 28 PZ1 N2 H2 SING N N 29 PZ1 C22 C23 SING N N 30 PZ1 C22 H221 SING N N 31 PZ1 C22 H222 SING N N 32 PZ1 C23 N3 SING N N 33 PZ1 C23 O5 DOUB N N 34 PZ1 N3 C26 SING N N 35 PZ1 C24 O6 SING N N 36 PZ1 C24 H241 SING N N 37 PZ1 C24 H242 SING N N 38 PZ1 O6 C14 SING N N 39 PZ1 C25 C26 SING Y N 40 PZ1 C25 C30 DOUB Y N 41 PZ1 C25 H25 SING N N 42 PZ1 C26 C27 DOUB Y N 43 PZ1 C27 C28 SING Y N 44 PZ1 C27 H27 SING N N 45 PZ1 C28 C29 DOUB Y N 46 PZ1 C28 H28 SING N N 47 PZ1 C29 C30 SING Y N 48 PZ1 C29 O7 SING N N 49 PZ1 C30 H30 SING N N 50 PZ1 O7 C31 SING N N 51 PZ1 C31 C32 SING N N 52 PZ1 C31 H311 SING N N 53 PZ1 C31 H312 SING N N 54 PZ1 C32 C33 SING N N 55 PZ1 C32 H321 SING N N 56 PZ1 C32 H322 SING N N 57 PZ1 C33 H331 SING N N 58 PZ1 C33 H332 SING N N 59 PZ1 C34 C19 SING N N 60 PZ1 C34 O3 SING N N 61 PZ1 C34 H341 SING N N 62 PZ1 C34 H342 SING N N 63 PZ1 C9 C10 DOUB N N 64 PZ1 C9 C14 SING N N 65 PZ1 C9 H9 SING N N 66 PZ1 C10 C11 SING N N 67 PZ1 C10 H10 SING N N 68 PZ1 C11 C12 SING N N 69 PZ1 C11 C15 DOUB N N 70 PZ1 C12 C13 SING N N 71 PZ1 C12 N1 SING N N 72 PZ1 C12 H112 SING N N 73 PZ1 C13 C14 DOUB N N 74 PZ1 C13 H13 SING N N 75 PZ1 C15 C16 SING N N 76 PZ1 C15 H15 SING N N 77 PZ1 C16 C17 DOUB N N 78 PZ1 C16 H16 SING N N 79 PZ1 C17 N1 SING N N 80 PZ1 C17 H17 SING N N 81 PZ1 N1 C18 SING N N 82 PZ1 C18 C19 SING N N 83 PZ1 C18 H181 SING N N 84 PZ1 C18 H182 SING N N 85 PZ1 C19 H191 SING N N 86 PZ1 C19 H192 SING N N 87 PZ1 O3 H3 SING N N 88 # 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 PZ1 SMILES ACDLabs 10.04 "O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COC=4C=CC3=CC=CN(CCCO)C3C=4)CNC5" PZ1 SMILES_CANONICAL CACTVS 3.341 "COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=C[C@H]5N(CCCO)C=CC=C5C=C4" PZ1 SMILES CACTVS 3.341 "COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COC4=C[CH]5N(CCCO)C=CC=C5C=C4" PZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4" PZ1 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4" PZ1 InChI InChI 1.03 "InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,32,35,38H,5-6,17-20,22-25H2,1H3/t29-,32?/m1/s1" PZ1 InChIKey InChI 1.03 BSWXEYZBVSQHOV-UYEDPJPISA-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 PZ1 "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one" PZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-6-[[1-(3-hydroxypropyl)-8aH-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZ1 "Create component" 2005-02-18 EBI PZ1 "Modify descriptor" 2011-06-04 RCSB #