data_RLM # _chem_comp.id RLM _chem_comp.name "2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 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 2013-05-13 _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 270.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLM _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 4BN7 _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 RLM CAI CAI C 0 1 Y N N -17.256 13.275 18.031 -1.422 -1.589 0.114 CAI RLM 1 RLM CAN CAN C 0 1 Y N N -16.422 14.098 18.771 -2.604 -0.911 -0.119 CAN RLM 2 RLM CLC CLC CL 0 0 N N N -16.983 15.577 19.470 -4.049 -1.794 -0.504 CLC RLM 3 RLM CAP CAP C 0 1 Y N N -15.099 13.744 18.951 -2.637 0.474 -0.044 CAP RLM 4 RLM OAA OAA O 0 1 N N N -14.289 14.550 19.697 -3.801 1.140 -0.273 OAA RLM 5 RLM CAO CAO C 0 1 Y N N -14.586 12.571 18.439 -1.483 1.180 0.264 CAO RLM 6 RLM CLD CLD CL 0 0 N N N -12.916 12.208 18.736 -1.524 2.913 0.357 CLD RLM 7 RLM CAJ CAJ C 0 1 Y N N -15.411 11.739 17.700 -0.300 0.504 0.497 CAJ RLM 8 RLM CAQ CAQ C 0 1 Y N N -16.743 12.100 17.487 -0.267 -0.883 0.422 CAQ RLM 9 RLM NAK NAK N 0 1 N N N -17.619 11.243 16.747 0.930 -1.568 0.658 NAK RLM 10 RLM CAM CAM C 0 1 Y N N -17.345 10.813 15.409 2.152 -0.982 0.310 CAM RLM 11 RLM CAG CAG C 0 1 Y N N -18.163 11.244 14.376 3.316 -1.358 0.968 CAG RLM 12 RLM CAE CAE C 0 1 Y N N -17.917 10.823 13.079 4.522 -0.779 0.623 CAE RLM 13 RLM CAL CAL C 0 1 Y N N -16.858 9.967 12.816 4.570 0.177 -0.380 CAL RLM 14 RLM OAB OAB O 0 1 N N N -16.616 9.551 11.526 5.758 0.747 -0.719 OAB RLM 15 RLM CAF CAF C 0 1 Y N N -16.044 9.529 13.851 3.409 0.553 -1.038 CAF RLM 16 RLM CAH CAH C 0 1 Y N N -16.290 9.948 15.149 2.203 -0.028 -0.699 CAH RLM 17 RLM HAI HAI H 0 1 N N N -18.291 13.542 17.878 -1.398 -2.667 0.060 HAI RLM 18 RLM HAA HAA H 0 1 N N N -13.415 14.178 19.730 -4.335 1.281 0.521 HAA RLM 19 RLM HAJ HAJ H 0 1 N N N -15.026 10.816 17.291 0.598 1.053 0.737 HAJ RLM 20 RLM HAK HAK H 0 1 N N N -18.462 10.930 17.185 0.913 -2.449 1.063 HAK RLM 21 RLM HAG HAG H 0 1 N N N -18.991 11.907 14.582 3.278 -2.102 1.749 HAG RLM 22 RLM HAH HAH H 0 1 N N N -15.662 9.602 15.957 1.299 0.262 -1.214 HAH RLM 23 RLM HAE HAE H 0 1 N N N -18.550 11.162 12.272 5.427 -1.072 1.135 HAE RLM 24 RLM HAB HAB H 0 1 N N N -15.862 8.973 11.515 6.235 0.277 -1.416 HAB RLM 25 RLM HAF HAF H 0 1 N N N -15.220 8.862 13.645 3.448 1.298 -1.820 HAF RLM 26 # 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 RLM CAI CAN SING Y N 1 RLM CAI CAQ DOUB Y N 2 RLM CAN CLC SING N N 3 RLM CAN CAP DOUB Y N 4 RLM CAP OAA SING N N 5 RLM CAP CAO SING Y N 6 RLM CAO CLD SING N N 7 RLM CAO CAJ DOUB Y N 8 RLM CAJ CAQ SING Y N 9 RLM CAQ NAK SING N N 10 RLM NAK CAM SING N N 11 RLM CAM CAG SING Y N 12 RLM CAM CAH DOUB Y N 13 RLM CAG CAE DOUB Y N 14 RLM CAE CAL SING Y N 15 RLM CAL OAB SING N N 16 RLM CAL CAF DOUB Y N 17 RLM CAF CAH SING Y N 18 RLM CAI HAI SING N N 19 RLM OAA HAA SING N N 20 RLM CAJ HAJ SING N N 21 RLM NAK HAK SING N N 22 RLM CAG HAG SING N N 23 RLM CAH HAH SING N N 24 RLM CAE HAE SING N N 25 RLM OAB HAB SING N N 26 RLM CAF HAF SING N N 27 # 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 RLM SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1O)Nc2ccc(O)cc2" RLM InChI InChI 1.03 "InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H" RLM InChIKey InChI 1.03 IFTGQCOAUCEONK-UHFFFAOYSA-N RLM SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1" RLM SMILES CACTVS 3.385 "Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1" RLM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1Nc2cc(c(c(c2)Cl)O)Cl)O" RLM SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1Nc2cc(c(c(c2)Cl)O)Cl)O" # 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 RLM "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-4-[(4-hydroxyphenyl)amino]phenol" RLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]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 RLM "Create component" 2013-05-13 EBI RLM "Initial release" 2014-05-28 RCSB RLM "Modify descriptor" 2014-09-05 RCSB #