data_Q57 # _chem_comp.id Q57 _chem_comp.name "(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _chem_comp.pdbx_modified_date 2019-12-06 _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 441.947 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q57 _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 6UDX _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 Q57 C1 C1 C 0 1 Y N N -12.104 10.539 -15.988 4.120 -2.099 -0.676 C1 Q57 1 Q57 C2 C2 C 0 1 Y N N -10.775 10.802 -16.346 5.232 -1.313 -0.427 C2 Q57 2 Q57 C3 C3 C 0 1 Y N N -10.290 10.572 -17.622 5.095 -0.134 0.280 C3 Q57 3 Q57 O4 O1 O 0 1 N N N -20.811 6.073 -20.060 -5.903 -1.505 -1.728 O4 Q57 4 Q57 C7 C4 C 0 1 N N N -19.621 6.141 -22.009 -6.166 -0.467 0.417 C7 Q57 5 Q57 C8 C5 C 0 1 Y N N -18.553 6.866 -19.935 -3.928 -0.900 -0.510 C8 Q57 6 Q57 C9 C6 C 0 1 Y N N -18.932 8.027 -19.218 -3.578 -2.231 -0.378 C9 Q57 7 Q57 C10 C7 C 0 1 Y N N -17.942 8.913 -18.737 -2.275 -2.570 -0.073 C10 Q57 8 Q57 C11 C8 C 0 1 N N N -14.770 10.067 -19.495 0.630 -1.358 1.479 C11 Q57 9 Q57 C12 C9 C 0 1 N N N -13.769 7.778 -18.981 0.613 0.503 -0.224 C12 Q57 10 Q57 C13 C10 C 0 1 Y N N -16.160 7.480 -19.658 -1.660 -0.244 -0.020 C13 Q57 11 Q57 C14 C11 C 0 1 Y N N -16.571 8.663 -18.950 -1.312 -1.583 0.102 C14 Q57 12 Q57 C15 C12 C 0 1 N N S -13.471 9.213 -19.375 1.372 -0.118 0.965 C15 Q57 13 Q57 C16 C13 C 0 1 N N R -19.519 5.844 -20.529 -5.348 -0.525 -0.847 C16 Q57 14 Q57 C19 C14 C 0 1 N N N -14.586 4.655 -19.958 -0.286 3.182 -0.282 C19 Q57 15 Q57 C20 C15 C 0 1 N N N -14.172 3.407 -20.774 0.843 3.305 -1.319 C20 Q57 16 Q57 C21 C16 C 0 1 N N N -13.565 2.818 -19.467 0.644 4.828 -1.238 C21 Q57 17 Q57 C22 C17 C 0 1 N N N -12.850 9.154 -20.777 1.441 0.922 2.076 C22 Q57 18 Q57 C24 C18 C 0 1 N N N -11.345 8.799 -20.764 2.308 2.070 1.570 C24 Q57 19 Q57 N1 N1 N 0 1 N N N -14.812 7.142 -19.804 -0.770 0.821 0.151 N1 Q57 20 Q57 O1 O2 O 0 1 N N N -15.664 9.618 -18.504 -0.044 -1.972 0.377 O1 Q57 21 Q57 C25 C19 C 0 1 Y N N -17.182 6.625 -20.134 -2.980 0.085 -0.332 C25 Q57 22 Q57 C17 C20 C 0 1 N N N -14.373 5.989 -20.655 -1.244 2.020 -0.552 C17 Q57 23 Q57 C18 C21 C 0 1 N N N -13.534 4.253 -18.885 -0.799 4.537 -0.796 C18 Q57 24 Q57 C4 C22 C 0 1 Y N N -11.160 10.060 -18.580 3.849 0.266 0.740 C4 Q57 25 Q57 C5 C23 C 0 1 Y N N -12.530 9.770 -18.282 2.741 -0.516 0.490 C5 Q57 26 Q57 C6 C24 C 0 1 Y N N -12.987 10.014 -16.961 2.880 -1.698 -0.224 C6 Q57 27 Q57 CL1 CL1 CL 0 0 N N N -9.672 11.427 -15.194 6.794 -1.808 -0.999 CL1 Q57 28 Q57 C23 C25 C 0 1 N N N -10.548 9.822 -19.925 3.746 1.554 1.515 C23 Q57 29 Q57 O2 O3 O 0 1 N N N -20.352 6.959 -22.445 -5.891 0.456 1.352 O2 Q57 30 Q57 O3 O4 O 0 1 N N N -18.807 5.376 -22.817 -7.070 -1.250 0.589 O3 Q57 31 Q57 H1 H1 H 0 1 N N N -12.449 10.734 -14.984 4.223 -3.022 -1.226 H1 Q57 32 Q57 H2 H2 H 0 1 N N N -9.260 10.785 -17.868 5.962 0.479 0.475 H2 Q57 33 Q57 H3 H3 H 0 1 N N N -20.843 5.909 -19.125 -5.923 -2.398 -1.360 H3 Q57 34 Q57 H4 H4 H 0 1 N N N -19.977 8.235 -19.039 -4.321 -3.003 -0.513 H4 Q57 35 Q57 H5 H5 H 0 1 N N N -18.241 9.798 -18.196 -2.002 -3.610 0.030 H5 Q57 36 Q57 H6 H6 H 0 1 N N N -14.537 11.130 -19.337 1.344 -2.060 1.909 H6 Q57 37 Q57 H7 H7 H 0 1 N N N -15.216 9.934 -20.492 -0.097 -1.063 2.235 H7 Q57 38 Q57 H8 H8 H 0 1 N N N -14.100 7.768 -17.932 1.118 1.417 -0.535 H8 Q57 39 Q57 H9 H9 H 0 1 N N N -12.844 7.192 -19.079 0.607 -0.203 -1.054 H9 Q57 40 Q57 H10 H10 H 0 1 N N N -19.168 4.817 -20.351 -5.361 0.450 -1.334 H10 Q57 41 Q57 H11 H11 H 0 1 N N N -15.610 4.557 -19.568 0.064 3.210 0.750 H11 Q57 42 Q57 H12 H12 H 0 1 N N N -15.014 2.831 -21.186 1.813 2.971 -0.950 H12 Q57 43 Q57 H13 H13 H 0 1 N N N -13.438 3.604 -21.569 0.590 2.883 -2.292 H13 Q57 44 Q57 H14 H14 H 0 1 N N N -14.228 2.123 -18.930 1.249 5.307 -0.467 H14 Q57 45 Q57 H15 H15 H 0 1 N N N -12.575 2.356 -19.593 0.713 5.329 -2.203 H15 Q57 46 Q57 H16 H16 H 0 1 N N N -12.973 10.137 -21.255 0.441 1.286 2.310 H16 Q57 47 Q57 H17 H17 H 0 1 N N N -13.384 8.392 -21.364 1.893 0.477 2.962 H17 Q57 48 Q57 H18 H18 H 0 1 N N N -11.215 7.797 -20.330 1.989 2.366 0.571 H18 Q57 49 Q57 H19 H19 H 0 1 N N N -10.964 8.804 -21.796 2.239 2.917 2.252 H19 Q57 50 Q57 H20 H20 H 0 1 N N N -16.893 5.739 -20.680 -3.262 1.122 -0.435 H20 Q57 51 Q57 H21 H21 H 0 1 N N N -13.303 6.103 -20.884 -2.241 2.281 -0.194 H21 Q57 52 Q57 H22 H22 H 0 1 N N N -14.951 5.997 -21.591 -1.283 1.822 -1.623 H22 Q57 53 Q57 H23 H23 H 0 1 N N N -12.565 4.764 -18.982 -1.501 4.451 -1.626 H23 Q57 54 Q57 H24 H24 H 0 1 N N N -13.888 4.332 -17.847 -1.156 5.197 -0.005 H24 Q57 55 Q57 H25 H25 H 0 1 N N N -14.012 9.798 -16.697 2.012 -2.309 -0.423 H25 Q57 56 Q57 H26 H26 H 0 1 N N N -9.525 9.443 -19.785 4.376 2.306 1.041 H26 Q57 57 Q57 H27 H27 H 0 1 N N N -10.514 10.776 -20.471 4.102 1.386 2.532 H27 Q57 58 Q57 H28 H28 H 0 1 N N N -20.273 6.983 -23.391 -6.443 0.455 2.147 H28 Q57 59 # # 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 Q57 O3 C7 DOUB N N 1 Q57 O2 C7 SING N N 2 Q57 C7 C16 SING N N 3 Q57 C22 C24 SING N N 4 Q57 C22 C15 SING N N 5 Q57 C20 C19 SING N N 6 Q57 C20 C21 SING N N 7 Q57 C24 C23 SING N N 8 Q57 C17 C19 SING N N 9 Q57 C17 N1 SING N N 10 Q57 C16 O4 SING N N 11 Q57 C16 C8 SING N N 12 Q57 C25 C8 DOUB Y N 13 Q57 C25 C13 SING Y N 14 Q57 C19 C18 SING N N 15 Q57 C8 C9 SING Y N 16 Q57 C23 C4 SING N N 17 Q57 N1 C13 SING N N 18 Q57 N1 C12 SING N N 19 Q57 C13 C14 DOUB Y N 20 Q57 C11 C15 SING N N 21 Q57 C11 O1 SING N N 22 Q57 C21 C18 SING N N 23 Q57 C15 C12 SING N N 24 Q57 C15 C5 SING N N 25 Q57 C9 C10 DOUB Y N 26 Q57 C14 C10 SING Y N 27 Q57 C14 O1 SING N N 28 Q57 C4 C5 DOUB Y N 29 Q57 C4 C3 SING Y N 30 Q57 C5 C6 SING Y N 31 Q57 C3 C2 DOUB Y N 32 Q57 C6 C1 DOUB Y N 33 Q57 C2 C1 SING Y N 34 Q57 C2 CL1 SING N N 35 Q57 C1 H1 SING N N 36 Q57 C3 H2 SING N N 37 Q57 O4 H3 SING N N 38 Q57 C9 H4 SING N N 39 Q57 C10 H5 SING N N 40 Q57 C11 H6 SING N N 41 Q57 C11 H7 SING N N 42 Q57 C12 H8 SING N N 43 Q57 C12 H9 SING N N 44 Q57 C16 H10 SING N N 45 Q57 C19 H11 SING N N 46 Q57 C20 H12 SING N N 47 Q57 C20 H13 SING N N 48 Q57 C21 H14 SING N N 49 Q57 C21 H15 SING N N 50 Q57 C22 H16 SING N N 51 Q57 C22 H17 SING N N 52 Q57 C24 H18 SING N N 53 Q57 C24 H19 SING N N 54 Q57 C25 H20 SING N N 55 Q57 C17 H21 SING N N 56 Q57 C17 H22 SING N N 57 Q57 C18 H23 SING N N 58 Q57 C18 H24 SING N N 59 Q57 C6 H25 SING N N 60 Q57 C23 H26 SING N N 61 Q57 C23 H27 SING N N 62 Q57 O2 H28 SING N N 63 # # 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 Q57 SMILES ACDLabs 12.01 "c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5" Q57 InChI InChI 1.03 "InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1" Q57 InChIKey InChI 1.03 COMWCPYAPXFWGY-NOZRDPDXSA-N Q57 SMILES_CANONICAL CACTVS 3.385 "O[C@@H](C(O)=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1" Q57 SMILES CACTVS 3.385 "O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1" Q57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5" Q57 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(C(=O)O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5" # # 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 Q57 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid" Q57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[(4~{S})-7-chloranyl-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1~{H}-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-oxidanyl-ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q57 "Create component" 2019-09-23 RCSB Q57 "Initial release" 2019-12-11 RCSB ##