data_8PC # _chem_comp.id 8PC _chem_comp.name "2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 346.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 8PC CL1 CL1 CL 0 0 N N N 54.923 88.676 31.972 -4.452 -3.296 -0.198 CL1 8PC 1 8PC C17 C17 C 0 1 Y N N 53.799 89.683 32.948 -3.560 -1.815 -0.044 C17 8PC 2 8PC C16 C16 C 0 1 Y N N 53.067 89.095 33.974 -4.231 -0.605 0.001 C16 8PC 3 8PC C15 C15 C 0 1 Y N N 52.196 89.858 34.745 -3.523 0.575 0.123 C15 8PC 4 8PC CL2 CL2 CL 0 0 N N N 51.243 89.113 36.084 -4.365 2.092 0.180 CL2 8PC 5 8PC C14 C14 C 0 1 Y N N 52.051 91.206 34.466 -2.136 0.546 0.201 C14 8PC 6 8PC C19 C19 C 0 1 Y N N 52.797 91.810 33.456 -1.466 -0.667 0.156 C19 8PC 7 8PC C22 C22 C 0 1 Y N N 53.662 91.043 32.684 -2.179 -1.845 0.039 C22 8PC 8 8PC O13 O13 O 0 1 N N N 51.213 91.952 35.248 -1.437 1.706 0.321 O13 8PC 9 8PC C2 C2 C 0 1 Y N N 50.623 93.097 34.788 -0.080 1.639 0.283 C2 8PC 10 8PC C3 C3 C 0 1 Y N N 50.907 94.261 35.484 0.645 1.556 1.461 C3 8PC 11 8PC C4 C4 C 0 1 Y N N 50.355 95.465 35.094 2.025 1.489 1.421 C4 8PC 12 8PC C5 C5 C 0 1 Y N N 49.495 95.508 34.008 2.686 1.504 0.207 C5 8PC 13 8PC C6 C6 C 0 1 Y N N 49.205 94.343 33.309 1.969 1.587 -0.973 C6 8PC 14 8PC C1 C1 C 0 1 Y N N 49.767 93.129 33.694 0.586 1.649 -0.940 C1 8PC 15 8PC O22 O22 O 0 1 N N N 49.470 91.997 32.993 -0.121 1.724 -2.099 O22 8PC 16 8PC C7 C7 C 0 1 N N N 48.885 96.814 33.566 4.190 1.432 0.169 C7 8PC 17 8PC C23 C23 C 0 1 Y N N 49.969 97.845 33.349 4.622 -0.010 0.100 C23 8PC 18 8PC N24 N24 N 0 1 Y N N 50.015 98.503 32.170 4.201 -0.862 1.015 N24 8PC 19 8PC C25 C25 C 0 1 Y N N 50.946 99.431 31.925 4.552 -2.132 0.994 C25 8PC 20 8PC C26 C26 C 0 1 Y N N 51.897 99.744 32.890 5.382 -2.620 0.003 C26 8PC 21 8PC C27 C27 C 0 1 Y N N 51.882 99.084 34.112 5.845 -1.755 -0.977 C27 8PC 22 8PC C28 C28 C 0 1 Y N N 50.902 98.132 34.342 5.450 -0.427 -0.925 C28 8PC 23 8PC H16 H16 H 0 1 N N N 53.175 88.039 34.173 -5.309 -0.584 -0.061 H16 8PC 24 8PC H19 H19 H 0 1 N N N 52.704 92.870 33.274 -0.388 -0.692 0.216 H19 8PC 25 8PC H22 H22 H 0 1 N N N 54.225 91.500 31.883 -1.658 -2.790 0.008 H22 8PC 26 8PC H3 H3 H 0 1 N N N 51.566 94.226 36.339 0.131 1.544 2.411 H3 8PC 27 8PC H4 H4 H 0 1 N N N 50.593 96.370 35.633 2.589 1.424 2.340 H4 8PC 28 8PC H6 H6 H 0 1 N N N 48.538 94.379 32.460 2.488 1.599 -1.920 H6 8PC 29 8PC HO22 HO22 H 0 0 N N N 49.401 92.205 32.069 -0.281 2.628 -2.404 HO22 8PC 30 8PC H71 1H7 H 0 1 N N N 48.337 96.659 32.625 4.558 1.963 -0.709 H71 8PC 31 8PC H72 2H7 H 0 1 N N N 48.196 97.173 34.345 4.599 1.891 1.069 H72 8PC 32 8PC H25 H25 H 0 1 N N N 50.959 99.940 30.973 4.187 -2.799 1.761 H25 8PC 33 8PC H26 H26 H 0 1 N N N 52.644 100.497 32.690 5.667 -3.662 -0.009 H26 8PC 34 8PC H27 H27 H 0 1 N N N 52.620 99.308 34.868 6.496 -2.109 -1.763 H27 8PC 35 8PC H28 H28 H 0 1 N N N 50.862 97.614 35.289 5.789 0.274 -1.674 H28 8PC 36 # 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 8PC CL1 C17 SING N N 1 8PC C17 C22 DOUB Y N 2 8PC C17 C16 SING Y N 3 8PC C16 C15 DOUB Y N 4 8PC C16 H16 SING N N 5 8PC C15 C14 SING Y N 6 8PC C15 CL2 SING N N 7 8PC C14 C19 DOUB Y N 8 8PC C14 O13 SING N N 9 8PC C19 C22 SING Y N 10 8PC C19 H19 SING N N 11 8PC C22 H22 SING N N 12 8PC O13 C2 SING N N 13 8PC C2 C1 SING Y N 14 8PC C2 C3 DOUB Y N 15 8PC C3 C4 SING Y N 16 8PC C3 H3 SING N N 17 8PC C4 C5 DOUB Y N 18 8PC C4 H4 SING N N 19 8PC C5 C6 SING Y N 20 8PC C5 C7 SING N N 21 8PC C6 C1 DOUB Y N 22 8PC C6 H6 SING N N 23 8PC C1 O22 SING N N 24 8PC O22 HO22 SING N N 25 8PC C7 C23 SING N N 26 8PC C7 H71 SING N N 27 8PC C7 H72 SING N N 28 8PC C23 N24 SING Y N 29 8PC C23 C28 DOUB Y N 30 8PC N24 C25 DOUB Y N 31 8PC C25 C26 SING Y N 32 8PC C25 H25 SING N N 33 8PC C26 C27 DOUB Y N 34 8PC C26 H26 SING N N 35 8PC C27 C28 SING Y N 36 8PC C27 H27 SING N N 37 8PC C28 H28 SING N N 38 # 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 8PC SMILES ACDLabs 10.04 "Clc3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3" 8PC SMILES_CANONICAL CACTVS 3.341 "Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl" 8PC SMILES CACTVS 3.341 "Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl" 8PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" 8PC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" 8PC InChI InChI 1.03 "InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2" 8PC InChIKey InChI 1.03 AOVDSWPGWPRTSR-UHFFFAOYSA-N # 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 8PC "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol" 8PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)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 8PC "Create component" 2007-04-25 RCSB 8PC "Modify descriptor" 2011-06-04 RCSB #