data_ING # _chem_comp.id ING _chem_comp.name "D-[(AMINO)CARBONYL]PHENYLALANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-11-21 _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 208.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ING _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 1HDU _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 ING N N N 0 1 N N N 6.092 9.580 -0.908 0.756 0.417 -0.933 N ING 1 ING CA CA C 0 1 N N S 5.608 9.231 -2.274 -0.584 -0.172 -0.961 CA ING 2 ING C C C 0 1 N N N 6.813 8.841 -3.152 -1.204 0.052 -2.316 C ING 3 ING O O O 0 1 N N N 7.868 9.391 -3.103 -1.998 -0.744 -2.756 O ING 4 ING CG CG C 0 1 Y N N 3.995 9.949 -4.098 -0.833 0.261 1.467 CG ING 5 ING CB CB C 0 1 N N N 4.858 10.409 -2.944 -1.453 0.485 0.112 CB ING 6 ING CD1 CD1 C 0 1 Y N N 2.715 9.378 -3.858 0.075 1.173 1.972 CD1 ING 7 ING CD2 CD2 C 0 1 Y N N 4.453 10.072 -5.440 -1.176 -0.853 2.208 CD2 ING 8 ING CE1 CE1 C 0 1 Y N N 1.911 8.940 -4.938 0.644 0.967 3.215 CE1 ING 9 ING CE2 CE2 C 0 1 Y N N 3.647 9.631 -6.519 -0.604 -1.062 3.450 CE2 ING 10 ING CZ CZ C 0 1 Y N N 2.380 9.066 -6.268 0.304 -0.150 3.953 CZ ING 11 ING OXT OXT O 0 1 N N N 6.524 7.823 -3.979 -0.874 1.138 -3.033 OXT ING 12 ING C1 C1 C 0 1 N N N 6.846 8.745 -0.146 1.824 -0.319 -1.295 C1 ING 13 ING N1 N1 N 0 1 N N N 7.211 9.166 1.085 3.058 0.222 -1.269 N1 ING 14 ING O1 O1 O 0 1 N N N 7.191 7.652 -0.532 1.676 -1.475 -1.643 O1 ING 15 ING H H H 0 1 N N N 5.275 9.840 -0.354 0.875 1.339 -0.655 H ING 16 ING HA HA H 0 1 N N N 4.894 8.380 -2.175 -0.514 -1.242 -0.766 HA ING 17 ING HB1 1HB H 0 1 N N N 4.262 10.985 -2.198 -1.523 1.556 -0.081 HB1 ING 18 ING HB2 2HB H 0 1 N N N 5.565 11.210 -3.262 -2.450 0.046 0.092 HB2 ING 19 ING HD1 HD1 H 0 1 N N N 2.342 9.273 -2.825 0.340 2.046 1.394 HD1 ING 20 ING HD2 HD2 H 0 1 N N N 5.442 10.513 -5.645 -1.886 -1.566 1.815 HD2 ING 21 ING HE1 HE1 H 0 1 N N N 0.918 8.500 -4.743 1.354 1.679 3.608 HE1 ING 22 ING HE2 HE2 H 0 1 N N N 4.006 9.727 -7.557 -0.869 -1.935 4.027 HE2 ING 23 ING HZ HZ H 0 1 N N N 1.756 8.723 -7.110 0.749 -0.312 4.924 HZ ING 24 ING HXT HXT H 0 1 N N N 7.266 7.582 -4.520 -1.272 1.282 -3.902 HXT ING 25 ING HN11 1HN1 H 0 0 N N N 6.920 10.087 1.410 3.827 -0.308 -1.529 HN11 ING 26 ING HN12 2HN1 H 0 0 N N N 7.777 8.539 1.657 3.176 1.145 -0.995 HN12 ING 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 ING N CA SING N N 1 ING N C1 SING N N 2 ING N H SING N N 3 ING CA C SING N N 4 ING CA CB SING N N 5 ING CA HA SING N N 6 ING C O DOUB N N 7 ING C OXT SING N N 8 ING CG CB SING N N 9 ING CG CD1 DOUB Y N 10 ING CG CD2 SING Y N 11 ING CB HB1 SING N N 12 ING CB HB2 SING N N 13 ING CD1 CE1 SING Y N 14 ING CD1 HD1 SING N N 15 ING CD2 CE2 DOUB Y N 16 ING CD2 HD2 SING N N 17 ING CE1 CZ DOUB Y N 18 ING CE1 HE1 SING N N 19 ING CE2 CZ SING Y N 20 ING CE2 HE2 SING N N 21 ING CZ HZ SING N N 22 ING OXT HXT SING N N 23 ING C1 N1 SING N N 24 ING C1 O1 DOUB N N 25 ING N1 HN11 SING N N 26 ING N1 HN12 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 ING SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)N)Cc1ccccc1" ING SMILES_CANONICAL CACTVS 3.341 "NC(=O)N[C@@H](Cc1ccccc1)C(O)=O" ING SMILES CACTVS 3.341 "NC(=O)N[CH](Cc1ccccc1)C(O)=O" ING SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)N" ING SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)NC(=O)N" ING InChI InChI 1.03 "InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1" ING InChIKey InChI 1.03 IPWQOZCSQLTKOI-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 ING "SYSTEMATIC NAME" ACDLabs 10.04 N-carbamoyl-L-phenylalanine ING "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(aminocarbonylamino)-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 ING "Create component" 2000-11-21 EBI ING "Modify descriptor" 2011-06-04 RCSB #