data_69H # _chem_comp.id 69H _chem_comp.name "4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-19 _chem_comp.pdbx_modified_date 2017-02-17 _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 302.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69H _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 5I8W _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 69H CAV C1 C 0 1 N N N -4.093 -15.894 31.352 8.553 0.796 0.539 CAV 69H 1 69H CAU C2 C 0 1 N N N -4.576 -16.601 32.565 7.502 0.025 -0.262 CAU 69H 2 69H CAT C3 C 0 1 N N N -5.779 -16.035 33.227 6.104 0.421 0.218 CAT 69H 3 69H CAS C4 C 0 1 N N N -6.764 -15.236 32.357 5.053 -0.350 -0.583 CAS 69H 4 69H CAR C5 C 0 1 N N N -8.285 -15.345 32.755 3.655 0.046 -0.103 CAR 69H 5 69H CAP C6 C 0 1 N N N -9.144 -14.052 32.767 2.603 -0.725 -0.904 CAP 69H 6 69H CAL C7 C 0 1 Y N N -9.546 -13.435 31.452 1.227 -0.334 -0.431 CAL 69H 7 69H CAM C8 C 0 1 Y N N -10.329 -14.153 30.544 0.708 -0.894 0.723 CAM 69H 8 69H FAQ F1 F 0 1 N N N -10.743 -15.416 30.827 1.437 -1.790 1.425 FAQ 69H 9 69H CAI C9 C 0 1 Y N N -10.691 -13.588 29.362 -0.556 -0.538 1.161 CAI 69H 10 69H CAH C10 C 0 1 Y N N -9.126 -12.133 31.150 0.486 0.587 -1.149 CAH 69H 11 69H CAB C11 C 0 1 Y N N -9.480 -11.571 29.971 -0.780 0.947 -0.717 CAB 69H 12 69H OAA O1 O 0 1 N N N -9.054 -10.263 29.667 -1.509 1.852 -1.423 OAA 69H 13 69H CAC C12 C 0 1 Y N N -10.270 -12.296 29.058 -1.304 0.380 0.442 CAC 69H 14 69H OAD O2 O 0 1 N N N -10.661 -11.708 27.822 -2.546 0.732 0.870 OAD 69H 15 69H CAE C13 C 0 1 Y N N -9.711 -11.771 26.761 -3.615 0.130 0.286 CAE 69H 16 69H CAJ C14 C 0 1 Y N N -8.505 -12.425 26.917 -3.423 -0.894 -0.630 CAJ 69H 17 69H CAN C15 C 0 1 Y N N -7.593 -12.463 25.844 -4.512 -1.504 -1.222 CAN 69H 18 69H CAO C16 C 0 1 Y N N -7.902 -11.849 24.636 -5.793 -1.094 -0.902 CAO 69H 19 69H CAK C17 C 0 1 Y N N -9.113 -11.196 24.473 -5.988 -0.074 0.010 CAK 69H 20 69H CAF C18 C 0 1 Y N N -10.026 -11.153 25.546 -4.903 0.535 0.609 CAF 69H 21 69H CAG C19 C 0 1 N N N -11.356 -10.442 25.392 -5.116 1.647 1.604 CAG 69H 22 69H H1 H1 H 0 1 N N N -3.203 -16.407 30.958 8.451 0.557 1.598 H1 69H 23 69H H2 H2 H 0 1 N N N -4.885 -15.894 30.588 9.549 0.513 0.197 H2 69H 24 69H H3 H3 H 0 1 N N N -3.834 -14.857 31.611 8.409 1.866 0.393 H3 69H 25 69H H4 H4 H 0 1 N N N -4.809 -17.637 32.278 7.604 0.264 -1.320 H4 69H 26 69H H5 H5 H 0 1 N N N -3.758 -16.600 33.301 7.647 -1.046 -0.116 H5 69H 27 69H H6 H6 H 0 1 N N N -5.430 -15.366 34.027 6.002 0.182 1.276 H6 69H 28 69H H7 H7 H 0 1 N N N -6.337 -16.874 33.668 5.960 1.491 0.072 H7 69H 29 69H H8 H8 H 0 1 N N N -6.661 -15.590 31.321 5.155 -0.111 -1.641 H8 69H 30 69H H9 H9 H 0 1 N N N -6.477 -14.175 32.412 5.197 -1.420 -0.437 H9 69H 31 69H H10 H10 H 0 1 N N N -8.757 -16.041 32.046 3.553 -0.193 0.955 H10 69H 32 69H H11 H11 H 0 1 N N N -8.325 -15.771 33.769 3.510 1.117 -0.249 H11 69H 33 69H H12 H12 H 0 1 N N N -8.575 -13.291 33.321 2.706 -0.485 -1.962 H12 69H 34 69H H13 H13 H 0 1 N N N -10.071 -14.285 33.312 2.748 -1.795 -0.758 H13 69H 35 69H H14 H14 H 0 1 N N N -11.302 -14.138 28.662 -0.959 -0.976 2.062 H14 69H 36 69H H15 H15 H 0 1 N N N -8.523 -11.580 31.855 0.894 1.026 -2.048 H15 69H 37 69H H16 H16 H 0 1 N N N -8.535 -9.923 30.386 -2.070 1.459 -2.105 H16 69H 38 69H H17 H17 H 0 1 N N N -8.263 -12.904 27.854 -2.422 -1.214 -0.881 H17 69H 39 69H H18 H18 H 0 1 N N N -6.648 -12.972 25.961 -4.362 -2.301 -1.935 H18 69H 40 69H H19 H19 H 0 1 N N N -7.195 -11.881 23.820 -6.643 -1.572 -1.366 H19 69H 41 69H H20 H20 H 0 1 N N N -9.355 -10.724 23.532 -6.990 0.244 0.258 H20 69H 42 69H H21 H21 H 0 1 N N N -12.110 -11.151 25.020 -5.201 1.226 2.606 H21 69H 43 69H H22 H22 H 0 1 N N N -11.675 -10.045 26.367 -4.269 2.333 1.569 H22 69H 44 69H H23 H23 H 0 1 N N N -11.248 -9.613 24.677 -6.030 2.185 1.357 H23 69H 45 # 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 69H CAK CAO DOUB Y N 1 69H CAK CAF SING Y N 2 69H CAO CAN SING Y N 3 69H CAG CAF SING N N 4 69H CAF CAE DOUB Y N 5 69H CAN CAJ DOUB Y N 6 69H CAE CAJ SING Y N 7 69H CAE OAD SING N N 8 69H OAD CAC SING N N 9 69H CAC CAI DOUB Y N 10 69H CAC CAB SING Y N 11 69H CAI CAM SING Y N 12 69H OAA CAB SING N N 13 69H CAB CAH DOUB Y N 14 69H CAM FAQ SING N N 15 69H CAM CAL DOUB Y N 16 69H CAH CAL SING Y N 17 69H CAV CAU SING N N 18 69H CAL CAP SING N N 19 69H CAS CAR SING N N 20 69H CAS CAT SING N N 21 69H CAU CAT SING N N 22 69H CAR CAP SING N N 23 69H CAV H1 SING N N 24 69H CAV H2 SING N N 25 69H CAV H3 SING N N 26 69H CAU H4 SING N N 27 69H CAU H5 SING N N 28 69H CAT H6 SING N N 29 69H CAT H7 SING N N 30 69H CAS H8 SING N N 31 69H CAS H9 SING N N 32 69H CAR H10 SING N N 33 69H CAR H11 SING N N 34 69H CAP H12 SING N N 35 69H CAP H13 SING N N 36 69H CAI H14 SING N N 37 69H CAH H15 SING N N 38 69H OAA H16 SING N N 39 69H CAJ H17 SING N N 40 69H CAN H18 SING N N 41 69H CAO H19 SING N N 42 69H CAK H20 SING N N 43 69H CAG H21 SING N N 44 69H CAG H22 SING N N 45 69H CAG H23 SING N N 46 # 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 69H SMILES ACDLabs 12.01 "CCCCCCc1c(F)cc(c(c1)O)Oc2ccccc2C" 69H InChI InChI 1.03 "InChI=1S/C19H23FO2/c1-3-4-5-6-10-15-12-17(21)19(13-16(15)20)22-18-11-8-7-9-14(18)2/h7-9,11-13,21H,3-6,10H2,1-2H3" 69H InChIKey InChI 1.03 GJZJMPMJSFDTJH-UHFFFAOYSA-N 69H SMILES_CANONICAL CACTVS 3.385 "CCCCCCc1cc(O)c(Oc2ccccc2C)cc1F" 69H SMILES CACTVS 3.385 "CCCCCCc1cc(O)c(Oc2ccccc2C)cc1F" 69H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCc1cc(c(cc1F)Oc2ccccc2C)O" 69H SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCCc1cc(c(cc1F)Oc2ccccc2C)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 69H "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol" 69H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-fluoranyl-5-hexyl-2-(2-methylphenoxy)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 69H "Create component" 2016-02-19 EBI 69H "Initial release" 2017-02-22 RCSB #