data_LHY # _chem_comp.id LHY _chem_comp.name "L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-11-22 _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 224.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LHY _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 1HEE _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 LHY N N N 0 1 N N N 6.092 9.580 -0.908 0.240 -0.487 0.885 N LHY 1 LHY CA CA C 0 1 N N S 5.608 9.231 -2.274 -1.039 0.180 0.635 CA LHY 2 LHY C C C 0 1 N N N 6.813 8.841 -3.152 -1.948 -0.016 1.821 C LHY 3 LHY O O O 0 1 N N N 7.868 9.391 -3.103 -2.772 0.823 2.096 O LHY 4 LHY CB CB C 0 1 N N N 4.858 10.409 -2.944 -1.692 -0.417 -0.612 CB LHY 5 LHY CG CG C 0 1 Y N N 3.995 9.949 -4.098 -0.783 -0.220 -1.798 CG LHY 6 LHY CD1 CD1 C 0 1 Y N N 2.715 9.378 -3.858 0.159 -1.181 -2.113 CD1 LHY 7 LHY CD2 CD2 C 0 1 Y N N 4.453 10.072 -5.440 -0.895 0.918 -2.574 CD2 LHY 8 LHY CE1 CE1 C 0 1 Y N N 1.911 8.940 -4.938 0.993 -1.000 -3.200 CE1 LHY 9 LHY CE2 CE2 C 0 1 Y N N 3.647 9.631 -6.519 -0.058 1.100 -3.659 CE2 LHY 10 LHY CZ CZ C 0 1 Y N N 2.380 9.066 -6.268 0.884 0.140 -3.973 CZ LHY 11 LHY OXT OXT O 0 1 N N N 6.524 7.823 -3.979 -1.842 -1.124 2.571 OXT LHY 12 LHY C1 C1 C 0 1 N N N 6.846 8.745 -0.146 1.245 0.183 1.481 C1 LHY 13 LHY O1 O1 O 0 1 N N N 7.191 7.652 -0.532 1.090 1.343 1.812 O1 LHY 14 LHY N2 N2 N 0 1 N N N 7.211 9.166 1.085 2.422 -0.431 1.711 N2 LHY 15 LHY O2 O2 O 0 1 N N N 6.781 10.436 1.487 3.478 0.273 2.338 O2 LHY 16 LHY H H H 0 1 N N N 5.275 9.840 -0.354 0.364 -1.412 0.620 H LHY 17 LHY HA HA H 0 1 N N N 4.894 8.380 -2.175 -0.869 1.246 0.481 HA LHY 18 LHY HB1 1HB H 0 1 N N N 4.262 10.985 -2.198 -1.862 -1.482 -0.458 HB1 LHY 19 LHY HB2 2HB H 0 1 N N N 5.565 11.210 -3.262 -2.644 0.079 -0.798 HB2 LHY 20 LHY HD1 HD1 H 0 1 N N N 2.342 9.273 -2.825 0.245 -2.072 -1.509 HD1 LHY 21 LHY HD2 HD2 H 0 1 N N N 5.442 10.513 -5.645 -1.632 1.668 -2.328 HD2 LHY 22 LHY HE1 HE1 H 0 1 N N N 0.918 8.500 -4.743 1.730 -1.750 -3.446 HE1 LHY 23 LHY HE2 HE2 H 0 1 N N N 4.006 9.727 -7.557 -0.143 1.992 -4.262 HE2 LHY 24 LHY HZ HZ H 0 1 N N N 1.756 8.723 -7.110 1.536 0.282 -4.822 HZ LHY 25 LHY HXT HXT H 0 1 N N N 7.266 7.582 -4.520 -2.426 -1.250 3.332 HXT LHY 26 LHY H2N H2N H 0 1 N N N 7.778 8.559 1.677 2.546 -1.356 1.447 H2N LHY 27 LHY H2O H2O H 0 1 N N N 7.037 10.732 2.352 4.222 -0.340 2.407 H2O LHY 28 # 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 LHY N CA SING N N 1 LHY N C1 SING N N 2 LHY N H SING N N 3 LHY CA C SING N N 4 LHY CA CB SING N N 5 LHY CA HA SING N N 6 LHY C O DOUB N N 7 LHY C OXT SING N N 8 LHY CB CG SING N N 9 LHY CB HB1 SING N N 10 LHY CB HB2 SING N N 11 LHY CG CD1 DOUB Y N 12 LHY CG CD2 SING Y N 13 LHY CD1 CE1 SING Y N 14 LHY CD1 HD1 SING N N 15 LHY CD2 CE2 DOUB Y N 16 LHY CD2 HD2 SING N N 17 LHY CE1 CZ DOUB Y N 18 LHY CE1 HE1 SING N N 19 LHY CE2 CZ SING Y N 20 LHY CE2 HE2 SING N N 21 LHY CZ HZ SING N N 22 LHY OXT HXT SING N N 23 LHY C1 O1 DOUB N N 24 LHY C1 N2 SING N N 25 LHY N2 O2 SING N N 26 LHY N2 H2N SING N N 27 LHY O2 H2O SING N N 28 # 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 LHY SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)NO)Cc1ccccc1" LHY SMILES_CANONICAL CACTVS 3.341 "ONC(=O)N[C@@H](Cc1ccccc1)C(O)=O" LHY SMILES CACTVS 3.341 "ONC(=O)N[CH](Cc1ccccc1)C(O)=O" LHY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)NO" LHY SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)NC(=O)NO" LHY InChI InChI 1.03 "InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1" LHY InChIKey InChI 1.03 IOFPEOPOAMOMBE-QMMMGPOBSA-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 LHY "SYSTEMATIC NAME" ACDLabs 10.04 "N-(hydroxycarbamoyl)-L-phenylalanine" LHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(hydroxycarbamoylamino)-3-phenyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LHY "Create component" 2000-11-22 RCSB LHY "Modify descriptor" 2011-06-04 RCSB #