data_7PC # _chem_comp.id 7PC _chem_comp.name "2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N2 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 326.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7PC _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 7PC CL2 CL2 CL 0 0 N N N 10.183 101.651 28.537 -3.917 -2.464 0.003 CL2 7PC 1 7PC C15 C15 C 0 1 Y N N 10.287 101.662 26.711 -3.451 -0.803 -0.187 C15 7PC 2 7PC C16 C16 C 0 1 Y N N 9.273 102.399 26.095 -4.417 0.183 -0.255 C16 7PC 3 7PC C14 C14 C 0 1 Y N N 11.249 100.990 25.905 -2.107 -0.463 -0.265 C14 7PC 4 7PC C19 C19 C 0 1 Y N N 11.176 101.101 24.509 -1.738 0.866 -0.417 C19 7PC 5 7PC C22 C22 C 0 1 Y N N 10.159 101.844 23.915 -2.708 1.847 -0.490 C22 7PC 6 7PC C17 C17 C 0 1 Y N N 9.189 102.484 24.716 -4.046 1.507 -0.407 C17 7PC 7 7PC C29 C29 C 0 1 N N N 8.232 103.232 24.229 -5.101 2.580 -0.482 C29 7PC 8 7PC N30 N30 N 0 1 N N N 7.320 104.079 24.241 -5.396 3.072 0.871 N30 7PC 9 7PC O13 O13 O 0 1 N N N 12.279 100.262 26.484 -1.155 -1.429 -0.193 O13 7PC 10 7PC C2 C2 C 0 1 Y N N 12.612 99.090 25.983 0.148 -1.041 -0.164 C2 7PC 11 7PC C1 C1 C 0 1 Y N N 13.880 98.908 25.555 0.748 -0.712 1.049 C1 7PC 12 7PC O22 O22 O 0 1 N N N 14.787 99.960 25.672 0.031 -0.778 2.203 O22 7PC 13 7PC C6 C6 C 0 1 Y N N 14.236 97.675 25.037 2.073 -0.317 1.080 C6 7PC 14 7PC C5 C5 C 0 1 Y N N 13.300 96.674 25.036 2.805 -0.250 -0.105 C5 7PC 15 7PC C4 C4 C 0 1 Y N N 12.015 96.920 25.454 2.199 -0.581 -1.316 C4 7PC 16 7PC C3 C3 C 0 1 Y N N 11.660 98.124 25.967 0.879 -0.979 -1.341 C3 7PC 17 7PC C7 C7 C 0 1 Y N N 13.460 95.391 24.378 4.226 0.173 -0.076 C7 7PC 18 7PC N23 N23 N 0 1 Y N N 14.189 94.189 24.533 4.798 0.482 1.081 N23 7PC 19 7PC C24 C24 C 0 1 Y N N 14.054 93.131 23.614 6.057 0.862 1.149 C24 7PC 20 7PC C25 C25 C 0 1 Y N N 13.188 93.211 22.464 6.834 0.953 0.009 C25 7PC 21 7PC C26 C26 C 0 1 Y N N 12.397 94.345 22.186 6.276 0.639 -1.222 C26 7PC 22 7PC C27 C27 C 0 1 Y N N 12.536 95.395 23.114 4.952 0.238 -1.264 C27 7PC 23 7PC H16 H16 H 0 1 N N N 8.543 102.911 26.704 -5.462 -0.080 -0.190 H16 7PC 24 7PC H19 H19 H 0 1 N N N 11.912 100.608 23.892 -0.694 1.134 -0.478 H19 7PC 25 7PC H22 H22 H 0 1 N N N 10.112 101.931 22.839 -2.421 2.882 -0.608 H22 7PC 26 7PC H291 1H29 H 0 0 N N N 8.864 103.760 23.500 -4.739 3.403 -1.097 H291 7PC 27 7PC H292 2H29 H 0 0 N N N 7.506 102.486 24.585 -6.009 2.167 -0.923 H292 7PC 28 7PC H301 1H30 H 0 0 N N N 7.088 104.306 25.187 -4.557 3.401 1.326 H301 7PC 29 7PC H302 2H30 H 0 0 N N N 7.625 104.904 23.766 -6.101 3.793 0.847 H302 7PC 30 7PC HO22 HO22 H 0 0 N N N 14.993 100.100 26.589 0.072 -1.639 2.643 HO22 7PC 31 7PC H6 H6 H 0 1 N N N 15.227 97.506 24.643 2.540 -0.061 2.020 H6 7PC 32 7PC H4 H4 H 0 1 N N N 11.273 96.139 25.373 2.765 -0.529 -2.234 H4 7PC 33 7PC H3 H3 H 0 1 N N N 10.665 98.305 26.345 0.412 -1.239 -2.280 H3 7PC 34 7PC H24 H24 H 0 1 N N N 14.620 92.226 23.776 6.489 1.106 2.109 H24 7PC 35 7PC H25 H25 H 0 1 N N N 13.143 92.369 21.789 7.866 1.266 0.075 H25 7PC 36 7PC H26 H26 H 0 1 N N N 11.739 94.403 21.332 6.862 0.703 -2.127 H26 7PC 37 7PC H27 H27 H 0 1 N N N 11.951 96.286 22.937 4.486 -0.018 -2.204 H27 7PC 38 # 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 7PC CL2 C15 SING N N 1 7PC C15 C14 DOUB Y N 2 7PC C15 C16 SING Y N 3 7PC C16 C17 DOUB Y N 4 7PC C16 H16 SING N N 5 7PC C14 C19 SING Y N 6 7PC C14 O13 SING N N 7 7PC C19 C22 DOUB Y N 8 7PC C19 H19 SING N N 9 7PC C22 C17 SING Y N 10 7PC C22 H22 SING N N 11 7PC C17 C29 SING N N 12 7PC C29 N30 SING N N 13 7PC C29 H291 SING N N 14 7PC C29 H292 SING N N 15 7PC N30 H301 SING N N 16 7PC N30 H302 SING N N 17 7PC O13 C2 SING N N 18 7PC C2 C1 DOUB Y N 19 7PC C2 C3 SING Y N 20 7PC C1 C6 SING Y N 21 7PC C1 O22 SING N N 22 7PC O22 HO22 SING N N 23 7PC C6 C5 DOUB Y N 24 7PC C6 H6 SING N N 25 7PC C5 C7 SING Y N 26 7PC C5 C4 SING Y N 27 7PC C4 C3 DOUB Y N 28 7PC C4 H4 SING N N 29 7PC C3 H3 SING N N 30 7PC C7 C27 DOUB Y N 31 7PC C7 N23 SING Y N 32 7PC N23 C24 DOUB Y N 33 7PC C24 C25 SING Y N 34 7PC C24 H24 SING N N 35 7PC C25 C26 DOUB Y N 36 7PC C25 H25 SING N N 37 7PC C26 C27 SING Y N 38 7PC C26 H26 SING N N 39 7PC C27 H27 SING N N 40 # 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 7PC SMILES ACDLabs 10.04 "Clc3cc(ccc3Oc2c(O)cc(c1ncccc1)cc2)CN" 7PC SMILES_CANONICAL CACTVS 3.341 "NCc1ccc(Oc2ccc(cc2O)c3ccccn3)c(Cl)c1" 7PC SMILES CACTVS 3.341 "NCc1ccc(Oc2ccc(cc2O)c3ccccn3)c(Cl)c1" 7PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)c2ccc(c(c2)O)Oc3ccc(cc3Cl)CN" 7PC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)c2ccc(c(c2)O)Oc3ccc(cc3Cl)CN" 7PC InChI InChI 1.03 "InChI=1S/C18H15ClN2O2/c19-14-9-12(11-20)4-6-17(14)23-18-7-5-13(10-16(18)22)15-3-1-2-8-21-15/h1-10,22H,11,20H2" 7PC InChIKey InChI 1.03 ANDLXIQDWFGHEE-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 7PC "SYSTEMATIC NAME" ACDLabs 10.04 "2-[4-(aminomethyl)-2-chlorophenoxy]-5-pyridin-2-ylphenol" 7PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-(aminomethyl)-2-chloro-phenoxy]-5-pyridin-2-yl-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 7PC "Create component" 2007-04-25 RCSB 7PC "Modify aromatic_flag" 2011-06-04 RCSB 7PC "Modify descriptor" 2011-06-04 RCSB #