data_A7O # _chem_comp.id A7O _chem_comp.name "(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-11 _chem_comp.pdbx_modified_date 2019-08-02 _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 518.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7O _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 6IG8 _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 A7O C1 C1 C 0 1 Y N N 3.734 17.619 -18.624 -6.254 -1.582 0.068 C1 A7O 1 A7O C2 C2 C 0 1 Y N N 3.490 16.409 -17.994 -5.714 -2.028 1.264 C2 A7O 2 A7O C3 C3 C 0 1 Y N N 2.181 16.032 -17.756 -4.391 -1.740 1.562 C3 A7O 3 A7O C4 C4 C 0 1 Y N N 1.374 17.983 -18.741 -4.124 -0.605 -0.429 C4 A7O 4 A7O C5 C5 C 0 1 Y N N 2.664 18.413 -18.994 -5.444 -0.858 -0.793 C5 A7O 5 A7O C6 C6 C 0 1 N N N 5.135 18.103 -18.921 -7.686 -1.882 -0.290 C6 A7O 6 A7O C7 C7 C 0 1 N N N 0.204 18.850 -19.147 -3.246 0.168 -1.338 C7 A7O 7 A7O C10 C8 C 0 1 N N N -1.686 17.077 -18.753 -1.128 0.087 0.177 C10 A7O 8 A7O C11 C9 C 0 1 N N N -3.034 17.681 -19.247 -0.292 1.323 -0.203 C11 A7O 9 A7O C12 C10 C 0 1 N N N -2.319 19.057 -19.241 -0.840 1.131 -1.628 C12 A7O 10 A7O C13 C11 C 0 1 Y N N -4.268 17.854 -18.399 1.195 1.108 -0.090 C13 A7O 11 A7O C14 C12 C 0 1 Y N N -5.495 18.155 -18.950 1.743 -0.114 -0.434 C14 A7O 12 A7O C15 C13 C 0 1 Y N N -6.586 18.376 -18.116 3.107 -0.317 -0.332 C15 A7O 13 A7O O9 O1 O 0 1 N N N 0.408 19.999 -19.475 -3.679 0.578 -2.397 O9 A7O 14 A7O N22 N1 N 0 1 Y N N 1.141 16.793 -18.121 -3.646 -1.051 0.727 N22 A7O 15 A7O O23 O2 O 0 1 N N N 6.050 17.598 -17.984 -8.529 -0.836 0.198 O23 A7O 16 A7O C32 C14 C 0 1 N N N 7.376 17.928 -18.344 -9.916 -1.025 -0.090 C32 A7O 17 A7O C33 C15 C 0 1 N N S 8.320 17.575 -17.196 -10.718 0.148 0.476 C33 A7O 18 A7O O36 O3 O 0 1 N N N 8.266 16.207 -16.932 -10.351 1.350 -0.204 O36 A7O 19 A7O C34 C16 C 0 1 N N N 9.760 17.980 -17.549 -12.213 -0.113 0.278 C34 A7O 20 A7O O35 O4 O 0 1 N N N 10.469 18.124 -16.340 -12.966 0.924 0.909 O35 A7O 21 A7O N8 N2 N 0 1 N N N -1.050 18.374 -19.060 -1.968 0.417 -0.991 N8 A7O 22 A7O C18 C17 C 0 1 Y N N -4.149 17.823 -17.015 2.009 2.135 0.351 C18 A7O 23 A7O C17 C18 C 0 1 Y N N -5.221 18.047 -16.160 3.377 1.938 0.455 C17 A7O 24 A7O O19 O5 O 0 1 N N N -5.118 18.004 -14.791 4.179 2.947 0.888 O19 A7O 25 A7O C20 C19 C 0 1 N N N -3.866 17.910 -14.172 3.544 4.184 1.220 C20 A7O 26 A7O C16 C20 C 0 1 Y N N -6.460 18.330 -16.723 3.928 0.706 0.114 C16 A7O 27 A7O O21 O6 O 0 1 N N N -7.572 18.575 -15.980 5.269 0.508 0.215 O21 A7O 28 A7O C24 C21 C 0 1 N N N -8.695 19.243 -16.519 5.765 -0.779 -0.157 C24 A7O 29 A7O C25 C22 C 0 1 Y N N -9.644 19.602 -15.396 7.261 -0.812 0.019 C25 A7O 30 A7O C30 C23 C 0 1 Y N N -9.637 20.898 -14.894 7.807 -1.206 1.227 C30 A7O 31 A7O C29 C24 C 0 1 Y N N -10.499 21.239 -13.868 9.180 -1.235 1.388 C29 A7O 32 A7O C28 C25 C 0 1 Y N N -11.367 20.266 -13.347 10.007 -0.871 0.341 C28 A7O 33 A7O C27 C26 C 0 1 Y N N -11.342 18.986 -13.821 9.461 -0.477 -0.866 C27 A7O 34 A7O C26 C27 C 0 1 Y N N -10.480 18.646 -14.852 8.088 -0.453 -1.029 C26 A7O 35 A7O C31 C28 C 0 1 N N N -12.285 20.616 -12.212 11.503 -0.903 0.517 C31 A7O 36 A7O C38 C29 C 0 1 N N N -12.435 19.670 -11.039 12.358 -0.300 -0.599 C38 A7O 37 A7O C37 C30 C 0 1 N N N -13.566 19.828 -12.043 12.304 -1.818 -0.411 C37 A7O 38 A7O H1 H1 H 0 1 N N N 4.308 15.771 -17.694 -6.318 -2.594 1.958 H1 A7O 39 A7O H2 H2 H 0 1 N N N 1.991 15.092 -17.259 -3.967 -2.086 2.493 H2 A7O 40 A7O H3 H3 H 0 1 N N N 2.835 19.363 -19.478 -5.832 -0.495 -1.734 H3 A7O 41 A7O H4 H4 H 0 1 N N N 5.427 17.766 -19.927 -7.783 -1.951 -1.373 H4 A7O 42 A7O H5 H5 H 0 1 N N N 5.151 19.202 -18.884 -7.983 -2.829 0.162 H5 A7O 43 A7O H6 H6 H 0 1 N N N -1.672 16.802 -17.688 -0.589 -0.855 0.079 H6 A7O 44 A7O H7 H7 H 0 1 N N N -1.316 16.233 -19.354 -1.646 0.183 1.132 H7 A7O 45 A7O H8 H8 H 0 1 N N N -3.273 17.353 -20.269 -0.627 2.243 0.276 H8 A7O 46 A7O H9 H9 H 0 1 N N N -2.402 19.614 -20.186 -1.130 2.062 -2.117 H9 A7O 47 A7O H10 H10 H 0 1 N N N -2.604 19.711 -18.404 -0.217 0.496 -2.257 H10 A7O 48 A7O H11 H11 H 0 1 N N N -5.609 18.219 -20.022 1.104 -0.912 -0.781 H11 A7O 49 A7O H12 H12 H 0 1 N N N -7.551 18.588 -18.553 3.532 -1.272 -0.601 H12 A7O 50 A7O H13 H13 H 0 1 N N N 7.664 17.362 -19.242 -10.059 -1.075 -1.169 H13 A7O 51 A7O H14 H14 H 0 1 N N N 7.441 19.006 -18.554 -10.259 -1.953 0.366 H14 A7O 52 A7O H15 H15 H 0 1 N N N 8.011 18.145 -16.307 -10.506 0.254 1.540 H15 A7O 53 A7O H16 H16 H 0 1 N N N 8.856 15.998 -16.217 -10.512 1.327 -1.158 H16 A7O 54 A7O H17 H17 H 0 1 N N N 10.228 17.201 -18.168 -12.440 -0.130 -0.788 H17 A7O 55 A7O H18 H18 H 0 1 N N N 9.758 18.933 -18.099 -12.476 -1.074 0.721 H18 A7O 56 A7O H19 H19 H 0 1 N N N 11.366 18.375 -16.526 -13.924 0.823 0.823 H19 A7O 57 A7O H20 H20 H 0 1 N N N -3.180 17.616 -16.585 1.579 3.090 0.614 H20 A7O 58 A7O H21 H21 H 0 1 N N N -3.997 17.889 -13.080 2.823 4.018 2.021 H21 A7O 59 A7O H22 H22 H 0 1 N N N -3.364 16.988 -14.499 4.296 4.900 1.551 H22 A7O 60 A7O H23 H23 H 0 1 N N N -3.253 18.780 -14.451 3.030 4.575 0.343 H23 A7O 61 A7O H24 H24 H 0 1 N N N -8.367 20.160 -17.032 5.308 -1.541 0.476 H24 A7O 62 A7O H25 H25 H 0 1 N N N -9.206 18.584 -17.237 5.517 -0.977 -1.199 H25 A7O 63 A7O H26 H26 H 0 1 N N N -8.962 21.635 -15.303 7.161 -1.490 2.044 H26 A7O 64 A7O H27 H27 H 0 1 N N N -10.505 22.244 -13.471 9.606 -1.542 2.331 H27 A7O 65 A7O H28 H28 H 0 1 N N N -11.994 18.239 -13.393 10.107 -0.193 -1.684 H28 A7O 66 A7O H29 H29 H 0 1 N N N -10.462 17.634 -15.230 7.662 -0.149 -1.974 H29 A7O 67 A7O H30 H30 H 0 1 N N N -12.353 21.686 -11.967 11.858 -0.789 1.541 H30 A7O 68 A7O H31 H31 H 0 1 N N N -11.854 18.737 -11.007 11.839 0.119 -1.461 H31 A7O 69 A7O H32 H32 H 0 1 N N N -12.544 20.070 -10.020 13.277 0.211 -0.310 H32 A7O 70 A7O H33 H33 H 0 1 N N N -14.494 20.342 -11.751 13.187 -2.306 0.002 H33 A7O 71 A7O H34 H34 H 0 1 N N N -13.804 19.009 -12.737 11.749 -2.397 -1.149 H34 A7O 72 # # 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 A7O O9 C7 DOUB N N 1 A7O C11 C12 SING N N 2 A7O C11 C10 SING N N 3 A7O C11 C13 SING N N 4 A7O C12 N8 SING N N 5 A7O C7 N8 SING N N 6 A7O C7 C4 SING N N 7 A7O N8 C10 SING N N 8 A7O C5 C4 DOUB Y N 9 A7O C5 C1 SING Y N 10 A7O C14 C13 DOUB Y N 11 A7O C14 C15 SING Y N 12 A7O C6 C1 SING N N 13 A7O C6 O23 SING N N 14 A7O C4 N22 SING Y N 15 A7O C1 C2 DOUB Y N 16 A7O C13 C18 SING Y N 17 A7O C32 O23 SING N N 18 A7O C32 C33 SING N N 19 A7O N22 C3 DOUB Y N 20 A7O C15 C16 DOUB Y N 21 A7O C2 C3 SING Y N 22 A7O C34 C33 SING N N 23 A7O C34 O35 SING N N 24 A7O C33 O36 SING N N 25 A7O C18 C17 DOUB Y N 26 A7O C16 C17 SING Y N 27 A7O C16 O21 SING N N 28 A7O C24 O21 SING N N 29 A7O C24 C25 SING N N 30 A7O C17 O19 SING N N 31 A7O C25 C30 DOUB Y N 32 A7O C25 C26 SING Y N 33 A7O C30 C29 SING Y N 34 A7O C26 C27 DOUB Y N 35 A7O O19 C20 SING N N 36 A7O C29 C28 DOUB Y N 37 A7O C27 C28 SING Y N 38 A7O C28 C31 SING N N 39 A7O C31 C37 SING N N 40 A7O C31 C38 SING N N 41 A7O C37 C38 SING N N 42 A7O C2 H1 SING N N 43 A7O C3 H2 SING N N 44 A7O C5 H3 SING N N 45 A7O C6 H4 SING N N 46 A7O C6 H5 SING N N 47 A7O C10 H6 SING N N 48 A7O C10 H7 SING N N 49 A7O C11 H8 SING N N 50 A7O C12 H9 SING N N 51 A7O C12 H10 SING N N 52 A7O C14 H11 SING N N 53 A7O C15 H12 SING N N 54 A7O C32 H13 SING N N 55 A7O C32 H14 SING N N 56 A7O C33 H15 SING N N 57 A7O O36 H16 SING N N 58 A7O C34 H17 SING N N 59 A7O C34 H18 SING N N 60 A7O O35 H19 SING N N 61 A7O C18 H20 SING N N 62 A7O C20 H21 SING N N 63 A7O C20 H22 SING N N 64 A7O C20 H23 SING N N 65 A7O C24 H24 SING N N 66 A7O C24 H25 SING N N 67 A7O C30 H26 SING N N 68 A7O C29 H27 SING N N 69 A7O C27 H28 SING N N 70 A7O C26 H29 SING N N 71 A7O C31 H30 SING N N 72 A7O C38 H31 SING N N 73 A7O C38 H32 SING N N 74 A7O C37 H33 SING N N 75 A7O C37 H34 SING N N 76 # # 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 A7O SMILES ACDLabs 12.01 "c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5ccc(C4CC4)cc5)=O)COCC(O)CO" A7O InChI InChI 1.03 "InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1" A7O InChIKey InChI 1.03 LTTJGQBDGMNWHJ-SANMLTNESA-N A7O SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@@H](O)CO)ccn5" A7O SMILES CACTVS 3.385 "COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[CH](O)CO)ccn5" A7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(ccn5)COC[C@H](CO)O" A7O SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(ccn5)COCC(CO)O" # # 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 A7O "SYSTEMATIC NAME" ACDLabs 12.01 "(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone" A7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[(2~{S})-2,3-bis(oxidanyl)propoxy]methyl]pyridin-2-yl]-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxy-phenyl]azetidin-1-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A7O "Create component" 2018-10-11 PDBJ A7O "Initial release" 2019-08-07 RCSB ##