data_27N # _chem_comp.id 27N _chem_comp.name "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-05 _chem_comp.pdbx_modified_date 2014-08-29 _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 317.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27N _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 4MGD _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 27N CAJ CAJ C 0 1 Y N N -10.347 -11.086 51.113 -1.286 1.089 -0.712 CAJ 27N 1 27N CAF CAF C 0 1 Y N N -9.720 -10.674 52.288 -2.405 1.827 -1.046 CAF 27N 2 27N CAN CAN C 0 1 Y N N -10.437 -10.624 53.481 -3.486 1.876 -0.178 CAN 27N 3 27N OAA OAA O 0 1 N N N -9.803 -10.224 54.625 -4.589 2.600 -0.504 OAA 27N 4 27N CAG CAG C 0 1 Y N N -11.786 -10.999 53.503 -3.440 1.184 1.024 CAG 27N 5 27N CAK CAK C 0 1 Y N N -12.400 -11.411 52.311 -2.318 0.448 1.353 CAK 27N 6 27N CAP CAP C 0 1 Y N N -11.691 -11.490 51.107 -1.244 0.397 0.484 CAP 27N 7 27N CAR CAR C 0 1 N N N -12.328 -11.829 49.854 -0.022 -0.407 0.845 CAR 27N 8 27N CAS CAS C 0 1 N N N -11.991 -13.089 49.060 -0.001 -1.699 0.025 CAS 27N 9 27N CLD CLD CL 0 0 N N N -12.429 -12.667 47.380 1.555 -2.565 0.309 CLD 27N 10 27N CLE CLE CL 0 0 N N N -10.335 -13.523 49.047 -1.375 -2.752 0.528 CLE 27N 11 27N CLC CLC CL 0 0 N N N -12.892 -14.484 49.632 -0.156 -1.302 -1.726 CLC 27N 12 27N CAQ CAQ C 0 1 Y N N -13.732 -11.514 49.795 1.216 0.398 0.545 CAQ 27N 13 27N CAL CAL C 0 1 Y N N -14.112 -10.181 49.604 1.523 1.504 1.317 CAL 27N 14 27N CAH CAH C 0 1 Y N N -15.462 -9.822 49.537 2.658 2.244 1.044 CAH 27N 15 27N CAO CAO C 0 1 Y N N -16.446 -10.812 49.650 3.489 1.877 -0.004 CAO 27N 16 27N OAB OAB O 0 1 N N N -17.773 -10.491 49.594 4.605 2.603 -0.274 OAB 27N 17 27N CAI CAI C 0 1 Y N N -16.080 -12.136 49.831 3.178 0.767 -0.776 CAI 27N 18 27N CAM CAM C 0 1 Y N N -14.735 -12.482 49.894 2.045 0.027 -0.497 CAM 27N 19 27N H1 H1 H 0 1 N N N -9.788 -11.094 50.189 -0.444 1.051 -1.388 H1 27N 20 27N H2 H2 H 0 1 N N N -8.677 -10.393 52.273 -2.439 2.365 -1.982 H2 27N 21 27N H3 H3 H 0 1 N N N -10.417 -10.241 55.350 -5.257 2.101 -0.993 H3 27N 22 27N H4 H4 H 0 1 N N N -12.346 -10.971 54.426 -4.280 1.221 1.702 H4 27N 23 27N H5 H5 H 0 1 N N N -13.447 -11.674 52.323 -2.282 -0.090 2.288 H5 27N 24 27N H6 H6 H 0 1 N N N -11.910 -11.058 49.190 -0.049 -0.651 1.907 H6 27N 25 27N H7 H7 H 0 1 N N N -13.353 -9.419 49.507 0.876 1.790 2.132 H7 27N 26 27N H8 H8 H 0 1 N N N -15.744 -8.789 49.399 2.897 3.108 1.647 H8 27N 27 27N H9 H9 H 0 1 N N N -18.294 -11.280 49.687 5.394 2.300 0.197 H9 27N 28 27N H10 H10 H 0 1 N N N -16.839 -12.899 49.923 3.823 0.479 -1.593 H10 27N 29 27N H11 H11 H 0 1 N N N -14.460 -13.519 50.022 1.805 -0.839 -1.095 H11 27N 30 # 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 27N CLD CAS SING N N 1 27N CLE CAS SING N N 2 27N CAS CLC SING N N 3 27N CAS CAR SING N N 4 27N CAH CAL DOUB Y N 5 27N CAH CAO SING Y N 6 27N OAB CAO SING N N 7 27N CAL CAQ SING Y N 8 27N CAO CAI DOUB Y N 9 27N CAQ CAR SING N N 10 27N CAQ CAM DOUB Y N 11 27N CAI CAM SING Y N 12 27N CAR CAP SING N N 13 27N CAP CAJ DOUB Y N 14 27N CAP CAK SING Y N 15 27N CAJ CAF SING Y N 16 27N CAF CAN DOUB Y N 17 27N CAK CAG DOUB Y N 18 27N CAN CAG SING Y N 19 27N CAN OAA SING N N 20 27N CAJ H1 SING N N 21 27N CAF H2 SING N N 22 27N OAA H3 SING N N 23 27N CAG H4 SING N N 24 27N CAK H5 SING N N 25 27N CAR H6 SING N N 26 27N CAL H7 SING N N 27 27N CAH H8 SING N N 28 27N OAB H9 SING N N 29 27N CAI H10 SING N N 30 27N CAM H11 SING N N 31 # 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 27N SMILES ACDLabs 12.01 "ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2" 27N InChI InChI 1.03 "InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H" 27N InChIKey InChI 1.03 IUGDILGOLSSKNE-UHFFFAOYSA-N 27N SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl" 27N SMILES CACTVS 3.385 "Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl" 27N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O" 27N SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)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 27N "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" 27N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2,2,2-tris(chloranyl)-1-(4-hydroxyphenyl)ethyl]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 27N "Create component" 2013-09-05 RCSB 27N "Initial release" 2014-09-03 RCSB #