data_PHK # _chem_comp.id PHK _chem_comp.name "(2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-01 _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 199.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PHK _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 1MU0 _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 PHK CB CB C 0 1 N N N 17.483 7.555 8.238 -0.600 -0.021 -0.998 CB PHK 1 PHK CG CG C 0 1 Y N N 18.367 8.596 7.623 -2.012 -0.091 -0.477 CG PHK 2 PHK CD1 CD1 C 0 1 Y N N 17.858 9.484 6.675 -2.683 1.070 -0.139 CD1 PHK 3 PHK CD2 CD2 C 0 1 Y N N 19.715 8.680 7.971 -2.639 -1.316 -0.342 CD2 PHK 4 PHK CE1 CE1 C 0 1 Y N N 18.683 10.443 6.076 -3.978 1.005 0.338 CE1 PHK 5 PHK CE2 CE2 C 0 1 Y N N 20.551 9.633 7.379 -3.933 -1.380 0.140 CE2 PHK 6 PHK CZ CZ C 0 1 Y N N 20.031 10.517 6.430 -4.603 -0.220 0.478 CZ PHK 7 PHK O O O 0 1 N N N 16.042 6.148 10.295 2.080 1.022 -1.128 O PHK 8 PHK C1 C1 C 0 1 N N N 14.194 7.691 10.093 2.793 -0.232 0.810 C1 PHK 9 PHK CL CL CL 0 0 N N N 12.964 6.614 10.789 4.469 -0.445 0.179 CL PHK 10 PHK C C C 0 1 N N R 15.347 6.986 9.392 1.813 -0.154 -0.362 C PHK 11 PHK N N N 0 1 N N N 16.602 9.010 10.032 0.221 1.087 1.026 N PHK 12 PHK CA CA C 0 1 N N S 16.228 8.125 8.895 0.381 -0.100 0.174 CA PHK 13 PHK H6 H6 H 0 1 N N N 18.067 7.061 9.029 -0.455 0.919 -1.531 H6 PHK 14 PHK H7 H7 H 0 1 N N N 17.168 6.862 7.444 -0.421 -0.855 -1.677 H7 PHK 15 PHK H1 H1 H 0 1 N N N 16.815 9.431 6.400 -2.194 2.027 -0.249 H1 PHK 16 PHK H5 H5 H 0 1 N N N 20.119 8.001 8.707 -2.116 -2.223 -0.607 H5 PHK 17 PHK H2 H2 H 0 1 N N N 18.278 11.124 5.342 -4.502 1.912 0.603 H2 PHK 18 PHK H4 H4 H 0 1 N N N 21.594 9.685 7.654 -4.422 -2.337 0.249 H4 PHK 19 PHK H3 H3 H 0 1 N N N 20.671 11.256 5.971 -5.615 -0.270 0.852 H3 PHK 20 PHK H9 H9 H 0 1 N N N 16.907 5.960 9.951 1.964 1.776 -0.534 H9 PHK 21 PHK H11 H11 H 0 1 N N N 13.683 8.289 9.324 2.738 0.688 1.392 H11 PHK 22 PHK H12 H12 H 0 1 N N N 14.618 8.288 10.914 2.534 -1.080 1.445 H12 PHK 23 PHK H H H 0 1 N N N 15.016 6.331 8.573 1.931 -1.034 -0.994 H PHK 24 PHK H13 H13 H 0 1 N N N 16.086 9.865 9.973 0.952 1.045 1.721 H13 PHK 25 PHK H14 H14 H 0 1 N N N 17.581 9.208 9.992 0.418 1.889 0.446 H14 PHK 26 PHK H8 H8 H 0 1 N N N 15.672 8.717 8.153 0.177 -0.997 0.759 H8 PHK 27 # 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 PHK CB CG SING N N 1 PHK CB CA SING N N 2 PHK CB H6 SING N N 3 PHK CB H7 SING N N 4 PHK CG CD1 DOUB Y N 5 PHK CG CD2 SING Y N 6 PHK CD1 CE1 SING Y N 7 PHK CD1 H1 SING N N 8 PHK CD2 CE2 DOUB Y N 9 PHK CD2 H5 SING N N 10 PHK CE1 CZ DOUB Y N 11 PHK CE1 H2 SING N N 12 PHK CE2 CZ SING Y N 13 PHK CE2 H4 SING N N 14 PHK CZ H3 SING N N 15 PHK O C SING N N 16 PHK O H9 SING N N 17 PHK C1 CL SING N N 18 PHK C1 C SING N N 19 PHK C1 H11 SING N N 20 PHK C1 H12 SING N N 21 PHK C CA SING N N 22 PHK C H SING N N 23 PHK N CA SING N N 24 PHK N H13 SING N N 25 PHK N H14 SING N N 26 PHK CA H8 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 PHK SMILES ACDLabs 10.04 "ClCC(O)C(N)Cc1ccccc1" PHK SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccccc1)[C@@H](O)CCl" PHK SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)[CH](O)CCl" PHK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]([C@H](CCl)O)N" PHK SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(CCl)O)N" PHK InChI InChI 1.03 "InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1" PHK InChIKey InChI 1.03 YXWOYBQZWSLSMU-UWVGGRQHSA-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 PHK "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol" PHK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-3-amino-1-chloro-4-phenyl-butan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PHK "Create component" 2002-10-01 RCSB PHK "Modify descriptor" 2011-06-04 RCSB #