data_63D # _chem_comp.id 63D _chem_comp.name "4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 Cl N O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-19 _chem_comp.pdbx_modified_date 2016-09-02 _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 514.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63D _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 5HNA _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 63D OAC O1 O 0 1 N N N -33.111 -5.603 19.794 2.549 0.232 -2.757 OAC 63D 1 63D CAZ C1 C 0 1 N N N -33.926 -6.462 20.216 3.682 0.648 -2.623 CAZ 63D 2 63D OAF O2 O 0 1 N N N -35.139 -6.408 19.869 4.293 1.281 -3.643 OAF 63D 3 63D CBF C2 C 0 1 Y N N -33.596 -7.081 21.392 4.388 0.464 -1.342 CBF 63D 4 63D CAM C3 C 0 1 Y N N -32.866 -6.119 22.015 5.692 0.941 -1.184 CAM 63D 5 63D CBG C4 C 0 1 Y N N -32.390 -6.155 23.255 6.346 0.767 0.016 CBG 63D 6 63D SBH S1 S 0 1 N N N -31.431 -4.674 23.403 7.990 1.369 0.214 SBH 63D 7 63D OAD O3 O 0 1 N N N -32.320 -3.511 22.969 8.743 0.303 0.777 OAD 63D 8 63D OAE O4 O 0 1 N N N -30.806 -4.412 24.789 8.335 2.003 -1.010 OAE 63D 9 63D NAB N1 N 0 1 N N N -30.274 -4.742 22.364 7.940 2.562 1.361 NAB 63D 10 63D CBD C5 C 0 1 Y N N -32.708 -7.276 24.009 5.716 0.119 1.069 CBD 63D 11 63D CL1 CL1 CL 0 0 N N N -32.123 -7.410 25.561 6.552 -0.093 2.575 CLAH 63D 12 63D CAL C6 C 0 1 Y N N -33.529 -8.275 23.427 4.427 -0.357 0.925 CAL 63D 13 63D CBE C7 C 0 1 Y N N -34.088 -8.152 22.129 3.752 -0.185 -0.273 CBE 63D 14 63D OAY O5 O 0 1 N N N -34.819 -9.174 21.488 2.484 -0.646 -0.414 OAY 63D 15 63D CAW C8 C 0 1 N N N -35.092 -9.177 20.016 1.901 -1.297 0.717 CAW 63D 16 63D CBB C9 C 0 1 Y N N -35.492 -10.379 19.423 0.501 -1.738 0.377 CBB 63D 17 63D CAK C10 C 0 1 Y N N -35.074 -10.784 18.135 -0.564 -0.887 0.601 CAK 63D 18 63D CAI C11 C 0 1 Y N N -36.366 -11.165 20.164 0.286 -2.991 -0.164 CAI 63D 19 63D CBA C12 C 0 1 Y N N -36.818 -12.381 19.680 -1.002 -3.400 -0.479 CBA 63D 20 63D OAG O6 O 0 1 N N N -37.673 -13.148 20.425 -1.214 -4.633 -1.010 OAG 63D 21 63D CAJ C13 C 0 1 Y N N -36.374 -12.792 18.428 -2.073 -2.550 -0.250 CAJ 63D 22 63D CBC C14 C 0 1 Y N N -35.457 -12.054 17.684 -1.854 -1.292 0.288 CBC 63D 23 63D OAX O7 O 0 1 N N N -35.219 -12.593 16.463 -2.901 -0.454 0.509 OAX 63D 24 63D CAV C15 C 0 1 N N N -34.551 -11.921 15.415 -4.201 -0.937 0.163 CAV 63D 25 63D CAU C16 C 0 1 N N N -35.150 -12.634 14.200 -5.245 0.137 0.481 CAU 63D 26 63D CAT C17 C 0 1 N N N -34.689 -12.124 12.854 -6.636 -0.380 0.111 CAT 63D 27 63D CAS C18 C 0 1 N N N -35.379 -13.026 11.832 -7.680 0.694 0.428 CAS 63D 28 63D CAR C19 C 0 1 N N N -35.060 -12.624 10.399 -9.072 0.177 0.058 CAR 63D 29 63D CAQ C20 C 0 1 N N N -33.562 -12.684 10.287 -10.115 1.251 0.375 CAQ 63D 30 63D CAP C21 C 0 1 N N N -33.139 -12.343 8.887 -11.507 0.734 0.005 CAP 63D 31 63D CAO C22 C 0 1 N N N -31.608 -12.372 8.911 -12.550 1.808 0.322 CAO 63D 32 63D CAN C23 C 0 1 N N N -31.103 -11.283 9.851 -13.942 1.291 -0.048 CAN 63D 33 63D CAA C24 C 0 1 N N N -29.569 -11.287 9.851 -14.985 2.365 0.269 CAA 63D 34 63D H1 H1 H 0 1 N N N -35.271 -5.665 19.292 3.789 1.381 -4.462 H1 63D 35 63D H2 H2 H 0 1 N N N -32.650 -5.230 21.441 6.186 1.445 -2.001 H2 63D 36 63D H3 H3 H 0 1 N N N -29.656 -5.492 22.601 7.097 2.799 1.778 H3 63D 37 63D H4 H4 H 0 1 N N N -30.654 -4.898 21.452 8.754 3.025 1.615 H4 63D 38 63D H5 H5 H 0 1 N N N -33.738 -9.168 23.997 3.943 -0.860 1.749 H5 63D 39 63D H6 H6 H 0 1 N N N -34.169 -8.855 19.512 2.502 -2.166 0.986 H6 63D 40 63D H7 H7 H 0 1 N N N -35.887 -8.440 19.830 1.869 -0.604 1.558 H7 63D 41 63D H8 H8 H 0 1 N N N -34.476 -10.132 17.515 -0.393 0.093 1.020 H8 63D 42 63D H9 H9 H 0 1 N N N -36.698 -10.822 21.133 1.121 -3.653 -0.342 H9 63D 43 63D H10 H10 H 0 1 N N N -37.863 -12.706 21.244 -1.367 -5.324 -0.352 H10 63D 44 63D H11 H11 H 0 1 N N N -36.754 -13.716 18.018 -3.077 -2.867 -0.494 H11 63D 45 63D H12 H12 H 0 1 N N N -33.461 -12.061 15.472 -4.232 -1.169 -0.901 H12 63D 46 63D H13 H13 H 0 1 N N N -34.782 -10.846 15.410 -4.420 -1.837 0.738 H13 63D 47 63D H14 H14 H 0 1 N N N -36.243 -12.524 14.248 -5.214 0.369 1.545 H14 63D 48 63D H15 H15 H 0 1 N N N -34.885 -13.699 14.268 -5.026 1.036 -0.094 H15 63D 49 63D H16 H16 H 0 1 N N N -33.596 -12.204 12.764 -6.667 -0.613 -0.954 H16 63D 50 63D H17 H17 H 0 1 N N N -34.993 -11.076 12.713 -6.855 -1.280 0.686 H17 63D 51 63D H18 H18 H 0 1 N N N -36.467 -12.964 11.983 -7.649 0.926 1.492 H18 63D 52 63D H19 H19 H 0 1 N N N -35.045 -14.062 11.992 -7.461 1.594 -0.147 H19 63D 53 63D H20 H20 H 0 1 N N N -35.420 -11.604 10.197 -9.102 -0.056 -1.007 H20 63D 54 63D H21 H21 H 0 1 N N N -35.527 -13.324 9.691 -9.290 -0.723 0.633 H21 63D 55 63D H22 H22 H 0 1 N N N -33.218 -13.699 10.535 -10.085 1.483 1.439 H22 63D 56 63D H23 H23 H 0 1 N N N -33.115 -11.964 10.988 -9.896 2.151 -0.200 H23 63D 57 63D H24 H24 H 0 1 N N N -33.501 -11.343 8.608 -11.537 0.502 -1.059 H24 63D 58 63D H25 H25 H 0 1 N N N -33.528 -13.086 8.175 -11.725 -0.166 0.580 H25 63D 59 63D H26 H26 H 0 1 N N N -31.264 -13.354 9.267 -12.520 2.040 1.387 H26 63D 60 63D H27 H27 H 0 1 N N N -31.220 -12.193 7.897 -12.331 2.707 -0.253 H27 63D 61 63D H28 H28 H 0 1 N N N -31.468 -10.303 9.509 -13.972 1.058 -1.112 H28 63D 62 63D H29 H29 H 0 1 N N N -31.471 -11.476 10.869 -14.160 0.391 0.527 H29 63D 63 63D H30 H30 H 0 1 N N N -29.200 -10.503 10.528 -14.955 2.597 1.334 H30 63D 64 63D H31 H31 H 0 1 N N N -29.205 -12.267 10.193 -14.767 3.264 -0.306 H31 63D 65 63D H32 H32 H 0 1 N N N -29.202 -11.094 8.832 -15.976 1.997 0.006 H32 63D 66 # 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 63D CAP CAO SING N N 1 63D CAP CAQ SING N N 2 63D CAO CAN SING N N 3 63D CAA CAN SING N N 4 63D CAQ CAR SING N N 5 63D CAR CAS SING N N 6 63D CAS CAT SING N N 7 63D CAT CAU SING N N 8 63D CAU CAV SING N N 9 63D CAV OAX SING N N 10 63D OAX CBC SING N N 11 63D CBC CAK DOUB Y N 12 63D CBC CAJ SING Y N 13 63D CAK CBB SING Y N 14 63D CAJ CBA DOUB Y N 15 63D CBB CAW SING N N 16 63D CBB CAI DOUB Y N 17 63D CBA CAI SING Y N 18 63D CBA OAG SING N N 19 63D OAC CAZ DOUB N N 20 63D OAF CAZ SING N N 21 63D CAW OAY SING N N 22 63D CAZ CBF SING N N 23 63D CBF CAM DOUB Y N 24 63D CBF CBE SING Y N 25 63D OAY CBE SING N N 26 63D CAM CBG SING Y N 27 63D CBE CAL DOUB Y N 28 63D NAB SBH SING N N 29 63D OAD SBH DOUB N N 30 63D CBG SBH SING N N 31 63D CBG CBD DOUB Y N 32 63D SBH OAE DOUB N N 33 63D CAL CBD SING Y N 34 63D CBD CL1 SING N N 35 63D OAF H1 SING N N 36 63D CAM H2 SING N N 37 63D NAB H3 SING N N 38 63D NAB H4 SING N N 39 63D CAL H5 SING N N 40 63D CAW H6 SING N N 41 63D CAW H7 SING N N 42 63D CAK H8 SING N N 43 63D CAI H9 SING N N 44 63D OAG H10 SING N N 45 63D CAJ H11 SING N N 46 63D CAV H12 SING N N 47 63D CAV H13 SING N N 48 63D CAU H14 SING N N 49 63D CAU H15 SING N N 50 63D CAT H16 SING N N 51 63D CAT H17 SING N N 52 63D CAS H18 SING N N 53 63D CAS H19 SING N N 54 63D CAR H20 SING N N 55 63D CAR H21 SING N N 56 63D CAQ H22 SING N N 57 63D CAQ H23 SING N N 58 63D CAP H24 SING N N 59 63D CAP H25 SING N N 60 63D CAO H26 SING N N 61 63D CAO H27 SING N N 62 63D CAN H28 SING N N 63 63D CAN H29 SING N N 64 63D CAA H30 SING N N 65 63D CAA H31 SING N N 66 63D CAA H32 SING N N 67 # 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 63D SMILES ACDLabs 12.01 "O=C(c1cc(S(=O)(=O)N)c(Cl)cc1OCc2cc(O)cc(c2)OCCCCCCCCCC)O" 63D InChI InChI 1.03 "InChI=1S/C24H32ClNO7S/c1-2-3-4-5-6-7-8-9-10-32-19-12-17(11-18(27)13-19)16-33-22-15-21(25)23(34(26,30)31)14-20(22)24(28)29/h11-15,27H,2-10,16H2,1H3,(H,28,29)(H2,26,30,31)" 63D InChIKey InChI 1.03 ZGUBWBVFSMKCHM-UHFFFAOYSA-N 63D SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1" 63D SMILES CACTVS 3.385 "CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1" 63D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl" 63D SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl" # 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 63D "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid" 63D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-chloranyl-2-[(3-decoxy-5-oxidanyl-phenyl)methoxy]-5-sulfamoyl-benzoic 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 63D "Create component" 2016-01-19 RCSB 63D "Initial release" 2016-09-07 RCSB #