data_P1F # _chem_comp.id P1F _chem_comp.name "2-(2-azanylphenoxy)-5-hexyl-phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 285.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1F _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 4BNI _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 P1F O17 O17 O 0 1 N N N 20.968 40.626 4.350 -1.283 -0.578 2.068 O17 P1F 1 P1F C6 C6 C 0 1 Y N N 21.196 41.761 5.106 -0.615 -0.274 0.924 C6 P1F 2 P1F C1 C1 C 0 1 Y N N 20.188 42.393 5.851 0.653 0.281 0.986 C1 P1F 3 P1F C2 C2 C 0 1 Y N N 20.440 43.492 6.667 1.331 0.590 -0.178 C2 P1F 4 P1F C16 C16 C 0 1 N N N 19.309 44.207 7.419 2.710 1.193 -0.108 C16 P1F 5 P1F C17 C17 C 0 1 N N N 18.981 45.474 6.611 3.756 0.076 -0.097 C17 P1F 6 P1F C18 C18 C 0 1 N N N 17.743 46.231 7.066 5.156 0.689 -0.026 C18 P1F 7 P1F C19 C19 C 0 1 N N N 17.561 47.451 6.167 6.202 -0.428 -0.015 C19 P1F 8 P1F C20 C20 C 0 1 N N N 16.534 47.162 5.092 7.602 0.184 0.056 C20 P1F 9 P1F C21 C21 C 0 1 N N N 16.024 48.468 4.514 8.647 -0.933 0.067 C21 P1F 10 P1F C3 C3 C 0 1 Y N N 21.740 43.999 6.726 0.747 0.345 -1.408 C3 P1F 11 P1F C4 C4 C 0 1 Y N N 22.774 43.345 6.049 -0.517 -0.209 -1.478 C4 P1F 12 P1F C5 C5 C 0 1 Y N N 22.485 42.288 5.185 -1.201 -0.525 -0.314 C5 P1F 13 P1F O7 O7 O 0 1 N N N 23.487 41.642 4.549 -2.443 -1.074 -0.381 O7 P1F 14 P1F C8 C8 C 0 1 Y N N 23.764 42.004 3.258 -3.514 -0.254 -0.213 C8 P1F 15 P1F C9 C9 C 0 1 Y N N 23.007 42.962 2.596 -3.329 1.115 -0.100 C9 P1F 16 P1F C10 C10 C 0 1 Y N N 23.297 43.304 1.284 -4.419 1.948 0.071 C10 P1F 17 P1F C11 C11 C 0 1 Y N N 24.400 42.731 0.664 -5.696 1.420 0.129 C11 P1F 18 P1F C12 C12 C 0 1 Y N N 25.198 41.815 1.335 -5.889 0.056 0.016 C12 P1F 19 P1F C13 C13 C 0 1 Y N N 24.872 41.423 2.630 -4.800 -0.786 -0.161 C13 P1F 20 P1F NAB NAB N 0 1 N N N 25.627 40.505 3.264 -4.994 -2.167 -0.282 NAB P1F 21 P1F H17 H17 H 0 1 N N N 21.776 40.359 3.927 -1.831 0.143 2.407 H17 P1F 22 P1F H1 H1 H 0 1 N N N 19.179 42.012 5.789 1.112 0.473 1.945 H1 P1F 23 P1F H161 H161 H 0 0 N N N 18.424 43.557 7.482 2.872 1.833 -0.976 H161 P1F 24 P1F H162 H162 H 0 0 N N N 19.638 44.478 8.433 2.802 1.785 0.802 H162 P1F 25 P1F H3 H3 H 0 1 N N N 21.946 44.894 7.293 1.280 0.588 -2.315 H3 P1F 26 P1F H171 H171 H 0 0 N N N 19.842 46.155 6.683 3.595 -0.564 0.770 H171 P1F 27 P1F H172 H172 H 0 0 N N N 18.833 45.179 5.562 3.664 -0.516 -1.008 H172 P1F 28 P1F H181 H181 H 0 0 N N N 16.861 45.579 6.989 5.317 1.329 -0.893 H181 P1F 29 P1F H182 H182 H 0 0 N N N 17.869 46.555 8.110 5.248 1.281 0.885 H182 P1F 30 P1F H191 H191 H 0 0 N N N 17.221 48.302 6.775 6.041 -1.068 0.852 H191 P1F 31 P1F H192 H192 H 0 0 N N N 18.522 47.700 5.693 6.110 -1.020 -0.926 H192 P1F 32 P1F H201 H201 H 0 0 N N N 16.998 46.564 4.293 7.763 0.825 -0.811 H201 P1F 33 P1F H202 H202 H 0 0 N N N 15.694 46.602 5.529 7.693 0.777 0.967 H202 P1F 34 P1F H211 H211 H 0 0 N N N 15.278 48.258 3.733 9.645 -0.496 0.118 H211 P1F 35 P1F H212 H212 H 0 0 N N N 15.560 49.066 5.312 8.486 -1.573 0.934 H212 P1F 36 P1F H213 H213 H 0 0 N N N 16.864 49.028 4.077 8.556 -1.525 -0.843 H213 P1F 37 P1F H4 H4 H 0 1 N N N 23.797 43.658 6.195 -0.971 -0.398 -2.439 H4 P1F 38 P1F H9 H9 H 0 1 N N N 22.187 43.444 3.107 -2.333 1.531 -0.144 H9 P1F 39 P1F H10 H10 H 0 1 N N N 22.674 44.007 0.751 -4.273 3.014 0.160 H10 P1F 40 P1F H11 H11 H 0 1 N N N 24.640 43.002 -0.354 -6.544 2.075 0.263 H11 P1F 41 P1F H12 H12 H 0 1 N N N 26.073 41.406 0.852 -6.887 -0.354 0.062 H12 P1F 42 P1F HAB1 HAB1 H 0 0 N N N 26.367 40.207 2.661 -4.231 -2.755 -0.402 HAB1 P1F 43 P1F HAB2 HAB2 H 0 0 N N N 26.015 40.908 4.093 -5.890 -2.536 -0.245 HAB2 P1F 44 # 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 P1F O17 C6 SING N N 1 P1F C6 C1 SING Y N 2 P1F C6 C5 DOUB Y N 3 P1F C1 C2 DOUB Y N 4 P1F C2 C16 SING N N 5 P1F C2 C3 SING Y N 6 P1F C16 C17 SING N N 7 P1F C17 C18 SING N N 8 P1F C18 C19 SING N N 9 P1F C19 C20 SING N N 10 P1F C20 C21 SING N N 11 P1F C3 C4 DOUB Y N 12 P1F C4 C5 SING Y N 13 P1F C5 O7 SING N N 14 P1F O7 C8 SING N N 15 P1F C8 C9 SING Y N 16 P1F C8 C13 DOUB Y N 17 P1F C9 C10 DOUB Y N 18 P1F C10 C11 SING Y N 19 P1F C11 C12 DOUB Y N 20 P1F C12 C13 SING Y N 21 P1F C13 NAB SING N N 22 P1F O17 H17 SING N N 23 P1F C1 H1 SING N N 24 P1F C16 H161 SING N N 25 P1F C16 H162 SING N N 26 P1F C3 H3 SING N N 27 P1F C17 H171 SING N N 28 P1F C17 H172 SING N N 29 P1F C18 H181 SING N N 30 P1F C18 H182 SING N N 31 P1F C19 H191 SING N N 32 P1F C19 H192 SING N N 33 P1F C20 H201 SING N N 34 P1F C20 H202 SING N N 35 P1F C21 H211 SING N N 36 P1F C21 H212 SING N N 37 P1F C21 H213 SING N N 38 P1F C4 H4 SING N N 39 P1F C9 H9 SING N N 40 P1F C10 H10 SING N N 41 P1F C11 H11 SING N N 42 P1F C12 H12 SING N N 43 P1F NAB HAB1 SING N N 44 P1F NAB HAB2 SING N N 45 # 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 P1F SMILES ACDLabs 12.01 "O(c1c(N)cccc1)c2ccc(cc2O)CCCCCC" P1F InChI InChI 1.03 "InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3" P1F InChIKey InChI 1.03 UGZFBZMADDXZRA-UHFFFAOYSA-N P1F SMILES_CANONICAL CACTVS 3.385 "CCCCCCc1ccc(Oc2ccccc2N)c(O)c1" P1F SMILES CACTVS 3.385 "CCCCCCc1ccc(Oc2ccccc2N)c(O)c1" P1F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2N" P1F SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2N" # 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 P1F "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-aminophenoxy)-5-hexylphenol" P1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-azanylphenoxy)-5-hexyl-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 P1F "Create component" 2013-05-15 EBI P1F "Initial release" 2013-06-05 RCSB P1F "Modify descriptor" 2014-09-05 RCSB #