data_PH8 # _chem_comp.id PH8 _chem_comp.name 5-phenyl-L-norvaline _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 193.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PH8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2N0I _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PH8 C C C 0 1 N N N Y N Y -4.770 4.119 2.794 3.926 -0.176 0.069 C PH8 1 PH8 N N N 0 1 N N N Y Y N -5.922 6.202 3.438 2.439 1.577 0.859 N PH8 2 PH8 O O O 0 1 N N N Y N Y -5.041 2.978 2.419 4.620 0.704 -0.382 O PH8 3 PH8 CA CA C 0 1 N N S Y N N -5.599 5.316 2.321 2.540 0.140 0.570 CA PH8 4 PH8 CB CB C 0 1 N N N N N N -4.832 6.089 1.239 1.513 -0.238 -0.499 CB PH8 5 PH8 CG CG C 0 1 Y N N N N N -5.928 3.292 -0.697 -2.316 -0.212 -0.468 CG PH8 6 PH8 CI CI C 0 1 N N N N N N -4.492 5.262 0.006 0.101 -0.034 0.055 CI PH8 7 PH8 CJ CJ C 0 1 N N N N N N -5.744 4.784 -0.719 -0.926 -0.412 -1.014 CJ PH8 8 PH8 CZ CZ C 0 1 Y N N N N N -6.268 0.533 -0.658 -4.867 0.156 0.533 CZ PH8 9 PH8 CD1 CD1 C 0 1 Y N N N N N -7.044 2.727 -0.102 -2.949 1.008 -0.621 CD1 PH8 10 PH8 CD2 CD2 C 0 1 Y N N N N N -4.984 2.455 -1.273 -2.960 -1.249 0.180 CD2 PH8 11 PH8 CE1 CE1 C 0 1 Y N N N N N -7.216 1.356 -0.081 -4.225 1.191 -0.120 CE1 PH8 12 PH8 CE2 CE2 C 0 1 Y N N N N N -5.151 1.083 -1.255 -4.238 -1.067 0.675 CE2 PH8 13 PH8 H HN H 0 1 N N N Y Y N -6.463 6.975 3.106 3.063 1.839 1.608 HN PH8 14 PH8 HA HA H 0 1 N N N Y N N -6.532 4.937 1.878 2.344 -0.428 1.479 HA PH8 15 PH8 HZ HZ H 0 1 N N N N N N -6.400 -0.539 -0.642 -5.863 0.300 0.924 HZ PH8 16 PH8 HB HB H 0 1 N N N N N N -3.893 6.457 1.678 1.653 0.393 -1.377 HB PH8 17 PH8 HBA HBA H 0 1 N N N N N N -5.448 6.943 0.923 1.646 -1.283 -0.778 HBA PH8 18 PH8 HD1 HD1 H 0 1 N N N N N N -7.788 3.365 0.351 -2.447 1.816 -1.131 HD1 PH8 19 PH8 HD2 HD2 H 0 1 N N N N N N -4.108 2.880 -1.741 -2.466 -2.202 0.299 HD2 PH8 20 PH8 HE1 HE1 H 0 1 N N N N N N -8.091 0.928 0.386 -4.716 2.147 -0.232 HE1 PH8 21 PH8 HE2 HE2 H 0 1 N N N N N N -4.409 0.442 -1.707 -4.741 -1.877 1.181 HE2 PH8 22 PH8 HI HI H 0 1 N N N N N N -3.904 4.386 0.316 -0.039 -0.665 0.933 HI PH8 23 PH8 HIA HIA H 0 1 N N N N N N -3.896 5.879 -0.683 -0.032 1.011 0.334 HIA PH8 24 PH8 HJ HJ H 0 1 N N N N N N -5.683 5.110 -1.768 -0.792 -1.458 -1.293 HJ PH8 25 PH8 HJA HJA H 0 1 N N N N N N -6.619 5.248 -0.241 -0.785 0.219 -1.892 HJA PH8 26 PH8 OXT OXT O 0 1 N Y N Y N Y -3.754 4.378 3.616 4.387 -1.436 0.120 OXT PH8 27 PH8 H2 HNA H 0 1 N Y N Y Y N -6.448 5.697 4.122 2.617 2.125 0.032 HNA PH8 28 PH8 HXT HXT H 0 1 N Y N Y N Y -3.312 3.567 3.839 5.280 -1.590 -0.217 HXT PH8 29 # 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 PH8 CA C SING N N 1 PH8 O C DOUB N N 2 PH8 C OXT SING N N 3 PH8 CA N SING N N 4 PH8 N H SING N N 5 PH8 N H2 SING N N 6 PH8 CB CA SING N N 7 PH8 HA CA SING N N 8 PH8 CI CB SING N N 9 PH8 HBA CB SING N N 10 PH8 CB HB SING N N 11 PH8 CD2 CG DOUB Y N 12 PH8 CJ CG SING N N 13 PH8 CG CD1 SING Y N 14 PH8 CJ CI SING N N 15 PH8 HIA CI SING N N 16 PH8 CI HI SING N N 17 PH8 HJ CJ SING N N 18 PH8 CJ HJA SING N N 19 PH8 CE2 CZ DOUB Y N 20 PH8 CZ HZ SING N N 21 PH8 CZ CE1 SING Y N 22 PH8 CD1 CE1 DOUB Y N 23 PH8 CD1 HD1 SING N N 24 PH8 HD2 CD2 SING N N 25 PH8 CD2 CE2 SING Y N 26 PH8 CE1 HE1 SING N N 27 PH8 HE2 CE2 SING N N 28 PH8 OXT HXT SING N N 29 # 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 PH8 SMILES ACDLabs 12.01 "C(O)(=O)C(N)CCCc1ccccc1" PH8 InChI InChI 1.03 "InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1" PH8 InChIKey InChI 1.03 XOQZTHUXZWQXOK-JTQLQIEISA-N PH8 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCc1ccccc1)C(O)=O" PH8 SMILES CACTVS 3.385 "N[CH](CCCc1ccccc1)C(O)=O" PH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC[C@@H](C(=O)O)N" PH8 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(C(=O)O)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 PH8 "SYSTEMATIC NAME" ACDLabs 12.01 5-phenyl-L-norvaline PH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-phenyl-pentanoic 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 PH8 "Create component" 2015-03-10 RCSB PH8 "Initial release" 2015-04-15 RCSB PH8 "Modify backbone" 2023-11-03 PDBE #