data_CLK # _chem_comp.id CLK _chem_comp.name ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-15 _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 293.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CLK _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 1GRQ _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 CLK C1 C1 C 0 1 N N N 12.571 47.075 34.885 1.234 -0.295 2.224 C1 CLK 1 CLK CL1A CL1A CL 0 0 N N N 11.114 46.164 34.790 2.279 0.736 3.269 CL1A CLK 2 CLK CL1B CL1B CL 0 0 N N N 13.871 46.001 34.388 0.339 -1.477 3.250 CL1B CLK 3 CLK C2 C2 C 0 1 N N N 12.624 48.208 33.772 0.250 0.573 1.484 C2 CLK 4 CLK O2 O2 O 0 1 N N N 12.190 47.991 32.637 0.258 1.774 1.649 O2 CLK 5 CLK N2 N2 N 0 1 N N N 13.211 49.322 34.261 -0.637 0.014 0.638 N2 CLK 6 CLK C3 C3 C 0 1 N N R 13.391 50.580 33.519 -1.594 0.859 -0.081 C3 CLK 7 CLK C4 C4 C 0 1 N N N 14.775 50.665 32.876 -2.868 1.010 0.750 C4 CLK 8 CLK O4 O4 O 0 1 N N N 14.962 49.434 32.083 -3.445 -0.277 0.975 O4 CLK 9 CLK C5 C5 C 0 1 N N R 12.983 51.807 34.397 -1.935 0.211 -1.425 C5 CLK 10 CLK O5 O5 O 0 1 N N N 13.126 52.993 33.611 -2.512 -1.076 -1.199 O5 CLK 11 CLK C6 C6 C 0 1 Y N N 13.750 51.996 35.760 -0.680 0.062 -2.245 C6 CLK 12 CLK C7 C7 C 0 1 Y N N 15.262 51.879 35.802 -0.288 1.079 -3.097 C7 CLK 13 CLK C8 C8 C 0 1 Y N N 15.975 52.163 37.001 0.862 0.946 -3.849 C8 CLK 14 CLK C9 C9 C 0 1 Y N N 15.261 52.551 38.126 1.625 -0.209 -3.750 C9 CLK 15 CLK N9 N9 N 0 1 N N N 15.874 52.885 39.448 2.789 -0.347 -4.510 N9 CLK 16 CLK C10 C10 C 0 1 Y N N 13.812 52.683 38.151 1.226 -1.231 -2.897 C10 CLK 17 CLK C11 C11 C 0 1 Y N N 13.078 52.401 36.962 0.077 -1.089 -2.143 C11 CLK 18 CLK H1 H1 H 0 1 N N N 12.739 47.487 35.907 1.855 -0.833 1.508 H1 CLK 19 CLK H2 H2 H 0 1 N N N 13.557 49.289 35.220 -0.643 -0.946 0.505 H2 CLK 20 CLK H3 H3 H 0 1 N N N 12.661 50.548 32.676 -1.153 1.841 -0.253 H3 CLK 21 CLK H4C1 1H4C H 0 0 N N N 15.591 50.837 33.616 -2.625 1.471 1.707 H4C1 CLK 22 CLK H4C2 2H4C H 0 0 N N N 14.924 51.596 32.280 -3.580 1.638 0.214 H4C2 CLK 23 CLK H4 H4 H 0 1 N N N 15.822 49.487 31.683 -4.244 -0.137 1.502 H4 CLK 24 CLK H5 H5 H 0 1 N N N 11.900 51.697 34.638 -2.647 0.839 -1.960 H5 CLK 25 CLK HA HA H 0 1 N N N 12.878 53.739 34.145 -1.852 -1.599 -0.724 HA CLK 26 CLK H7 H7 H 0 1 N N N 15.684 52.511 34.986 -0.882 1.977 -3.173 H7 CLK 27 CLK H8 H8 H 0 1 N N N 17.074 52.076 37.035 1.167 1.740 -4.514 H8 CLK 28 CLK H9N1 1H9N H 0 0 N N N 15.349 53.170 40.274 3.321 -1.155 -4.440 H9N1 CLK 29 CLK H9N2 2H9N H 0 0 N N N 16.571 53.609 39.276 3.063 0.362 -5.111 H9N2 CLK 30 CLK H10 H10 H 0 1 N N N 13.407 52.059 38.982 1.817 -2.131 -2.818 H10 CLK 31 CLK H11 H11 H 0 1 N N N 11.979 52.495 36.966 -0.231 -1.881 -1.477 H11 CLK 32 # 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 CLK C1 CL1A SING N N 1 CLK C1 CL1B SING N N 2 CLK C1 C2 SING N N 3 CLK C1 H1 SING N N 4 CLK C2 O2 DOUB N N 5 CLK C2 N2 SING N N 6 CLK N2 C3 SING N N 7 CLK N2 H2 SING N N 8 CLK C3 C4 SING N N 9 CLK C3 C5 SING N N 10 CLK C3 H3 SING N N 11 CLK C4 O4 SING N N 12 CLK C4 H4C1 SING N N 13 CLK C4 H4C2 SING N N 14 CLK O4 H4 SING N N 15 CLK C5 O5 SING N N 16 CLK C5 C6 SING N N 17 CLK C5 H5 SING N N 18 CLK O5 HA SING N N 19 CLK C6 C7 DOUB Y N 20 CLK C6 C11 SING Y N 21 CLK C7 C8 SING Y N 22 CLK C7 H7 SING N N 23 CLK C8 C9 DOUB Y N 24 CLK C8 H8 SING N N 25 CLK C9 N9 SING N N 26 CLK C9 C10 SING Y N 27 CLK N9 H9N1 SING N N 28 CLK N9 H9N2 SING N N 29 CLK C10 C11 DOUB Y N 30 CLK C10 H10 SING N N 31 CLK C11 H11 SING N N 32 # 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 CLK SMILES ACDLabs 10.04 "ClC(Cl)C(=O)NC(C(O)c1ccc(N)cc1)CO" CLK SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl" CLK SMILES CACTVS 3.341 "Nc1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl" CLK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N" CLK SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N" CLK InChI InChI 1.03 "InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1" CLK InChIKey InChI 1.03 BFLNGKUCFYKCFZ-RKDXNWHRSA-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 CLK "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R,2R)-2-(4-aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloroacetamide" CLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxy-propan-2-yl]-2,2-dichloro-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CLK "Create component" 2001-12-15 EBI CLK "Modify descriptor" 2011-06-04 RCSB #