data_CH8 # _chem_comp.id CH8 _chem_comp.name 5-CHLORO-2-PHENOXYPHENOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-04 _chem_comp.pdbx_modified_date 2014-05-14 _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 220.652 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CH8 _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 4ALJ _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 CH8 CAF CAF C 0 1 Y N N -7.433 -23.510 18.634 -2.448 0.342 -1.126 CAF CH8 1 CH8 CAD CAD C 0 1 Y N N -8.180 -24.297 17.761 -3.552 1.172 -1.136 CAD CH8 2 CH8 CAC CAC C 0 1 Y N N -8.571 -23.810 16.512 -4.396 1.215 -0.041 CAC CH8 3 CH8 CAE CAE C 0 1 Y N N -8.201 -22.525 16.134 -4.137 0.428 1.066 CAE CH8 4 CH8 CAG CAG C 0 1 Y N N -7.436 -21.741 16.990 -3.034 -0.404 1.081 CAG CH8 5 CH8 CAN CAN C 0 1 Y N N -7.048 -22.235 18.232 -2.186 -0.449 -0.017 CAN CH8 6 CH8 OAK OAK O 0 1 N N N -6.335 -21.472 19.099 -1.101 -1.267 -0.005 OAK CH8 7 CH8 CAO CAO C 0 1 Y N N -6.056 -20.200 18.657 0.132 -0.692 0.019 CAO CH8 8 CH8 CAI CAI C 0 1 Y N N -4.838 -19.884 18.052 0.255 0.681 0.161 CAI CH8 9 CH8 CAH CAH C 0 1 Y N N -4.559 -18.594 17.642 1.508 1.264 0.185 CAH CH8 10 CH8 CAL CAL C 0 1 Y N N -5.524 -17.612 17.823 2.641 0.480 0.068 CAL CH8 11 CH8 CL1 CL1 CL 0 0 N N N -5.196 -16.012 17.277 4.212 1.217 0.099 CL1 CH8 12 CH8 CAJ CAJ C 0 1 Y N N -6.718 -17.884 18.496 2.525 -0.892 -0.073 CAJ CH8 13 CH8 CAM CAM C 0 1 Y N N -6.983 -19.194 18.895 1.272 -1.482 -0.093 CAM CH8 14 CH8 OAA OAA O 0 1 N N N -8.158 -19.537 19.492 1.156 -2.830 -0.226 OAA CH8 15 CH8 HAF HAF H 0 1 N N N -7.157 -23.884 19.609 -1.792 0.306 -1.983 HAF CH8 16 CH8 HAD HAD H 0 1 N N N -8.461 -25.298 18.054 -3.756 1.788 -1.999 HAD CH8 17 CH8 HAC HAC H 0 1 N N N -9.156 -24.427 15.846 -5.259 1.865 -0.051 HAC CH8 18 CH8 HAE HAE H 0 1 N N N -8.508 -22.135 15.175 -4.797 0.464 1.920 HAE CH8 19 CH8 HAG HAG H 0 1 N N N -7.142 -20.746 16.690 -2.832 -1.018 1.945 HAG CH8 20 CH8 HAI HAI H 0 1 N N N -4.102 -20.660 17.902 -0.629 1.296 0.252 HAI CH8 21 CH8 HAJ HAJ H 0 1 N N N -7.424 -17.093 18.704 3.411 -1.502 -0.164 HAJ CH8 22 CH8 HAA HAA H 0 1 N N N -8.698 -18.763 19.597 1.098 -3.131 -1.143 HAA CH8 23 CH8 HAH HAH H 0 1 N N N -3.608 -18.354 17.189 1.602 2.335 0.295 HAH CH8 24 # 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 CH8 CAF CAD DOUB Y N 1 CH8 CAF CAN SING Y N 2 CH8 CAD CAC SING Y N 3 CH8 CAC CAE DOUB Y N 4 CH8 CAE CAG SING Y N 5 CH8 CAG CAN DOUB Y N 6 CH8 CAN OAK SING N N 7 CH8 OAK CAO SING N N 8 CH8 CAO CAI SING Y N 9 CH8 CAO CAM DOUB Y N 10 CH8 CAI CAH DOUB Y N 11 CH8 CAH CAL SING Y N 12 CH8 CAL CL1 SING N N 13 CH8 CAL CAJ DOUB Y N 14 CH8 CAJ CAM SING Y N 15 CH8 CAM OAA SING N N 16 CH8 CAF HAF SING N N 17 CH8 CAD HAD SING N N 18 CH8 CAC HAC SING N N 19 CH8 CAE HAE SING N N 20 CH8 CAG HAG SING N N 21 CH8 CAI HAI SING N N 22 CH8 CAJ HAJ SING N N 23 CH8 OAA HAA SING N N 24 CH8 CAH HAH SING N N 25 # 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 CH8 SMILES ACDLabs 12.01 "Clc2cc(O)c(Oc1ccccc1)cc2" CH8 InChI InChI 1.03 "InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H" CH8 InChIKey InChI 1.03 ZVTLRRZWZYDDLD-UHFFFAOYSA-N CH8 SMILES_CANONICAL CACTVS 3.370 "Oc1cc(Cl)ccc1Oc2ccccc2" CH8 SMILES CACTVS 3.370 "Oc1cc(Cl)ccc1Oc2ccccc2" CH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2ccc(cc2O)Cl" CH8 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2ccc(cc2O)Cl" # 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 CH8 "SYSTEMATIC NAME" ACDLabs 12.01 5-chloro-2-phenoxyphenol CH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-chloranyl-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 CH8 "Create component" 2012-03-04 EBI CH8 "Other modification" 2012-03-14 EBI CH8 "Other modification" 2014-05-14 EBI #