data_2CH # _chem_comp.id 2CH _chem_comp.name 2-CHLOROPHENOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Cl O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 128.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WBO _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 2CH C1 C1 C 0 1 Y N N 5.150 12.734 31.765 0.926 0.017 0.241 C1 2CH 1 2CH C2 C2 C 0 1 Y N N 6.272 12.715 32.628 1.046 0.018 1.623 C2 2CH 2 2CH C3 C3 C 0 1 Y N N 7.426 11.957 32.244 -0.086 0.002 2.414 C3 2CH 3 2CH C4 C4 C 0 1 Y N N 7.444 11.240 31.032 -1.339 -0.013 1.830 C4 2CH 4 2CH C5 C5 C 0 1 Y N N 6.346 11.225 30.155 -1.462 -0.015 0.453 C5 2CH 5 2CH C6 C6 C 0 1 Y N N 5.191 11.988 30.540 -0.332 0.006 -0.343 C6 2CH 6 2CH O O O 0 1 N N N 4.022 13.459 32.086 2.039 0.032 -0.538 O 2CH 7 2CH CL8 CL8 CL 0 0 N N N 3.809 12.058 29.521 -0.487 0.005 -2.072 CL8 2CH 8 2CH H2 H2 H 0 1 N N N 6.258 13.274 33.579 2.024 0.030 2.080 H2 2CH 9 2CH H3 H3 H 0 1 N N N 8.309 11.935 32.904 0.007 0.002 3.490 H3 2CH 10 2CH H4 H4 H 0 1 N N N 8.350 10.671 30.762 -2.223 -0.026 2.450 H4 2CH 11 2CH H5 H5 H 0 1 N N N 6.370 10.653 29.212 -2.442 -0.028 -0.000 H5 2CH 12 2CH H H H 0 1 N N N 3.269 13.472 31.507 2.280 -0.889 -0.699 H 2CH 13 # 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 2CH C1 C2 DOUB Y N 1 2CH C1 C6 SING Y N 2 2CH C1 O SING N N 3 2CH C2 C3 SING Y N 4 2CH C2 H2 SING N N 5 2CH C3 C4 DOUB Y N 6 2CH C3 H3 SING N N 7 2CH C4 C5 SING Y N 8 2CH C4 H4 SING N N 9 2CH C5 C6 DOUB Y N 10 2CH C5 H5 SING N N 11 2CH C6 CL8 SING N N 12 2CH O H SING N N 13 # 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 2CH SMILES ACDLabs 10.04 Clc1ccccc1O 2CH SMILES_CANONICAL CACTVS 3.341 Oc1ccccc1Cl 2CH SMILES CACTVS 3.341 Oc1ccccc1Cl 2CH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)O)Cl" 2CH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)O)Cl" 2CH InChI InChI 1.03 "InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" 2CH InChIKey InChI 1.03 ISPYQTSUDJAMAB-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 2CH "SYSTEMATIC NAME" ACDLabs 10.04 2-chlorophenol 2CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-chlorophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CH "Create component" 2004-11-04 EBI 2CH "Modify descriptor" 2011-06-04 RCSB #