data_6PN # _chem_comp.id 6PN _chem_comp.name 5-hexyl-2-phenoxyphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 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 2013-05-31 _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 270.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PN _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 4BNH _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 6PN CAA CAA C 0 1 N N N 15.473 48.387 4.709 -7.948 -1.360 1.169 CAA 6PN 1 6PN OAB OAB O 0 1 N N N 20.828 40.752 4.234 1.120 3.145 0.687 OAB 6PN 2 6PN CAC CAC C 0 1 Y N N 23.655 43.039 0.467 5.512 -2.083 -0.081 CAC 6PN 3 6PN CAD CAD C 0 1 Y N N 22.685 43.638 1.279 5.028 -1.362 -1.157 CAD 6PN 4 6PN CAE CAE C 0 1 Y N N 24.494 42.054 0.981 5.115 -1.764 1.204 CAE 6PN 5 6PN CAF CAF C 0 1 Y N N 22.514 43.250 2.601 4.146 -0.319 -0.949 CAF 6PN 6 6PN CAG CAG C 0 1 Y N N 24.321 41.674 2.317 4.233 -0.723 1.417 CAG 6PN 7 6PN CAH CAH C 0 1 Y N N 21.435 44.088 6.664 -0.119 -0.475 -0.866 CAH 6PN 8 6PN CAI CAI C 0 1 Y N N 22.478 43.501 5.961 1.181 -0.329 -0.417 CAI 6PN 9 6PN CAJ CAJ C 0 1 Y N N 19.923 42.444 5.759 -0.588 1.799 -0.275 CAJ 6PN 10 6PN CAK CAK C 0 1 N N N 16.835 47.873 5.210 -7.062 -0.878 0.019 CAK 6PN 11 6PN CAL CAL C 0 1 N N N 16.650 46.875 6.332 -5.625 -0.710 0.517 CAL 6PN 12 6PN CAM CAM C 0 1 N N N 17.944 46.462 7.021 -4.739 -0.228 -0.634 CAM 6PN 13 6PN CAN CAN C 0 1 N N N 18.405 45.180 6.358 -3.302 -0.061 -0.135 CAN 6PN 14 6PN CAO CAO C 0 1 N N N 19.060 44.223 7.349 -2.417 0.421 -1.286 CAO 6PN 15 6PN OAP OAP O 0 1 N N N 23.244 41.856 4.429 2.879 1.029 0.547 OAP 6PN 16 6PN CAQ CAQ C 0 1 Y N N 20.162 43.535 6.588 -1.001 0.586 -0.795 CAQ 6PN 17 6PN CAR CAR C 0 1 Y N N 20.972 41.843 5.053 0.712 1.952 0.176 CAR 6PN 18 6PN CAS CAS C 0 1 Y N N 23.337 42.258 3.123 3.746 0.004 0.340 CAS 6PN 19 6PN CAT CAT C 0 1 Y N N 22.226 42.435 5.107 1.601 0.884 0.105 CAT 6PN 20 6PN HAA HAA H 0 1 N N N 15.630 49.110 3.895 -7.926 -0.627 1.976 HAA 6PN 21 6PN HAAA HAAA H 0 0 N N N 14.876 47.541 4.338 -8.971 -1.479 0.814 HAAA 6PN 22 6PN HAAB HAAB H 0 0 N N N 14.939 48.877 5.537 -7.577 -2.317 1.537 HAAB 6PN 23 6PN HOAB HOAB H 0 0 N N N 21.671 40.521 3.863 0.989 3.229 1.642 HOAB 6PN 24 6PN HAC HAC H 0 1 N N N 23.753 43.343 -0.565 6.198 -2.901 -0.246 HAC 6PN 25 6PN HAD HAD H 0 1 N N N 22.058 44.416 0.870 5.340 -1.613 -2.159 HAD 6PN 26 6PN HAE HAE H 0 1 N N N 25.256 41.597 0.367 5.494 -2.330 2.042 HAE 6PN 27 6PN HAF HAF H 0 1 N N N 21.754 43.711 3.214 3.769 0.245 -1.789 HAF 6PN 28 6PN HAG HAG H 0 1 N N N 24.962 40.912 2.736 3.923 -0.474 2.421 HAG 6PN 29 6PN HAH HAH H 0 1 N N N 21.611 44.968 7.265 -0.444 -1.420 -1.277 HAH 6PN 30 6PN HAI HAI H 0 1 N N N 23.485 43.873 6.078 1.868 -1.160 -0.474 HAI 6PN 31 6PN HAJ HAJ H 0 1 N N N 18.920 42.057 5.659 -1.280 2.627 -0.222 HAJ 6PN 32 6PN HAK HAK H 0 1 N N N 17.366 47.387 4.378 -7.084 -1.610 -0.788 HAK 6PN 33 6PN HAKA HAKA H 0 0 N N N 17.429 48.723 5.577 -7.433 0.079 -0.349 HAKA 6PN 34 6PN HAL HAL H 0 1 N N N 15.986 47.323 7.086 -5.603 0.022 1.324 HAL 6PN 35 6PN HALA HALA H 0 0 N N N 16.177 45.973 5.917 -5.254 -1.667 0.885 HALA 6PN 36 6PN HAM HAM H 0 1 N N N 18.705 47.247 6.898 -4.761 -0.961 -1.441 HAM 6PN 37 6PN HAMA HAMA H 0 0 N N N 17.764 46.290 8.093 -5.110 0.729 -1.001 HAMA 6PN 38 6PN HAN HAN H 0 1 N N N 17.534 44.682 5.907 -3.281 0.672 0.672 HAN 6PN 39 6PN HANA HANA H 0 0 N N N 19.133 45.429 5.572 -2.931 -1.017 0.232 HANA 6PN 40 6PN HAO HAO H 0 1 N N N 19.474 44.780 8.203 -2.438 -0.311 -2.093 HAO 6PN 41 6PN HAOA HAOA H 0 0 N N N 18.328 43.487 7.712 -2.787 1.378 -1.654 HAOA 6PN 42 # 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 6PN CAA CAK SING N N 1 6PN OAB CAR SING N N 2 6PN CAC CAD DOUB Y N 3 6PN CAC CAE SING Y N 4 6PN CAD CAF SING Y N 5 6PN CAE CAG DOUB Y N 6 6PN CAF CAS DOUB Y N 7 6PN CAG CAS SING Y N 8 6PN CAH CAI DOUB Y N 9 6PN CAH CAQ SING Y N 10 6PN CAI CAT SING Y N 11 6PN CAJ CAQ DOUB Y N 12 6PN CAJ CAR SING Y N 13 6PN CAK CAL SING N N 14 6PN CAL CAM SING N N 15 6PN CAM CAN SING N N 16 6PN CAN CAO SING N N 17 6PN CAO CAQ SING N N 18 6PN OAP CAS SING N N 19 6PN OAP CAT SING N N 20 6PN CAR CAT DOUB Y N 21 6PN CAA HAA SING N N 22 6PN CAA HAAA SING N N 23 6PN CAA HAAB SING N N 24 6PN OAB HOAB SING N N 25 6PN CAC HAC SING N N 26 6PN CAD HAD SING N N 27 6PN CAE HAE SING N N 28 6PN CAF HAF SING N N 29 6PN CAG HAG SING N N 30 6PN CAH HAH SING N N 31 6PN CAI HAI SING N N 32 6PN CAJ HAJ SING N N 33 6PN CAK HAK SING N N 34 6PN CAK HAKA SING N N 35 6PN CAL HAL SING N N 36 6PN CAL HALA SING N N 37 6PN CAM HAM SING N N 38 6PN CAM HAMA SING N N 39 6PN CAN HAN SING N N 40 6PN CAN HANA SING N N 41 6PN CAO HAO SING N N 42 6PN CAO HAOA SING N N 43 # 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 6PN SMILES ACDLabs 12.01 "O(c1ccccc1)c2ccc(cc2O)CCCCCC" 6PN InChI InChI 1.03 "InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3" 6PN InChIKey InChI 1.03 SXGQGHHNOWYMRT-UHFFFAOYSA-N 6PN SMILES_CANONICAL CACTVS 3.370 "CCCCCCc1ccc(Oc2ccccc2)c(O)c1" 6PN SMILES CACTVS 3.370 "CCCCCCc1ccc(Oc2ccccc2)c(O)c1" 6PN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2" 6PN SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2" # 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 6PN "SYSTEMATIC NAME" ACDLabs 12.01 5-hexyl-2-phenoxyphenol 6PN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-hexyl-2-phenoxy-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 6PN "Create component" 2013-05-15 EBI 6PN "Initial release" 2013-06-05 RCSB #