data_P0H # _chem_comp.id P0H _chem_comp.name "N-[(benzyloxy)carbonyl]glycyl-L-proline" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-12 _chem_comp.pdbx_modified_date 2011-07-13 _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 306.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0H _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 1E8M _chem_comp.pdbx_subcomponent_list "PHQ GLY PRO" _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 P0H C1 C1 C 0 1 N N N 42.484 37.939 85.826 1.381 -0.937 0.266 C1 PHQ 1 P0H O1 O1 O 0 1 N N N 43.074 37.724 84.751 1.344 -2.047 0.760 O1 PHQ 2 P0H O2 O2 O 0 1 N N N 43.117 38.440 86.868 2.565 -0.331 0.058 O2 PHQ 3 P0H C2 C2 C 0 1 N N N 44.534 38.423 86.756 3.757 -1.063 0.449 C2 PHQ 4 P0H C3 C3 C 0 1 Y N N 45.174 37.296 87.503 4.978 -0.233 0.144 C3 PHQ 5 P0H C4 C4 C 0 1 Y N N 45.266 36.037 86.931 5.593 -0.337 -1.090 C4 PHQ 6 P0H C5 C5 C 0 1 Y N N 45.834 34.975 87.626 6.713 0.424 -1.370 C5 PHQ 7 P0H C6 C6 C 0 1 Y N N 46.318 35.177 88.907 7.217 1.288 -0.416 C6 PHQ 8 P0H C7 C7 C 0 1 Y N N 46.235 36.435 89.493 6.602 1.393 0.817 C7 PHQ 9 P0H C8 C8 C 0 1 Y N N 45.664 37.488 88.791 5.479 0.635 1.096 C8 PHQ 10 P0H N1 N1 N 0 1 N N N 41.201 37.668 86.016 0.236 -0.313 -0.075 N GLY 11 P0H CA1 CA1 C 0 1 N N N 40.383 37.127 84.950 -1.053 -0.973 0.151 CA GLY 12 P0H C9 C9 C 0 1 N N N 39.833 38.197 84.038 -2.167 -0.070 -0.313 C GLY 13 P0H O3 O3 O 0 1 N N N 40.027 39.400 84.259 -1.910 1.017 -0.785 O GLY 14 P0H N N N 0 1 N N N 39.165 37.768 82.966 -3.449 -0.470 -0.203 N PRO 15 P0H CA CA C 0 1 N N S 38.579 38.700 82.008 -4.628 0.306 -0.613 CA PRO 16 P0H C C C 0 1 N N N 37.217 39.126 82.515 -4.699 1.587 0.179 C PRO 17 P0H O O O 0 1 N N N 36.256 38.332 82.370 -3.856 1.831 1.010 O PRO 18 P0H CB CB C 0 1 N N N 38.491 37.874 80.720 -5.871 -0.560 -0.323 CB PRO 19 P0H CG CG C 0 1 N N N 38.311 36.445 81.200 -5.292 -1.999 -0.291 CG PRO 20 P0H CD CD C 0 1 N N N 38.958 36.358 82.579 -3.901 -1.763 0.344 CD PRO 21 P0H OXT OXT O 0 1 N N N 37.131 40.263 83.047 -5.702 2.453 -0.035 OXT PRO 22 P0H H2 H2 H 0 1 N N N 44.793 38.321 85.692 3.720 -1.274 1.518 H21 PHQ 23 P0H H2A H2A H 0 1 N N N 44.922 39.369 87.162 3.807 -2.000 -0.105 H22 PHQ 24 P0H H4 H4 H 0 1 N N N 44.891 35.878 85.931 5.199 -1.012 -1.834 H41 PHQ 25 P0H H5 H5 H 0 1 N N N 45.897 33.998 87.169 7.194 0.342 -2.333 H51 PHQ 26 P0H H6 H6 H 0 1 N N N 46.761 34.356 89.452 8.093 1.882 -0.635 H61 PHQ 27 P0H H7 H7 H 0 1 N N N 46.614 36.593 90.492 6.996 2.068 1.562 H71 PHQ 28 P0H H8 H8 H 0 1 N N N 45.600 38.464 89.248 4.996 0.719 2.058 H81 PHQ 29 P0H HN1 HN1 H 0 1 N N N 40.790 37.840 86.911 0.265 0.572 -0.469 H GLY 30 P0H HA1 HA1 H 0 1 N N N 41.002 36.443 84.350 -1.086 -1.907 -0.409 HA2 GLY 31 P0H HA1A HA1A H 0 0 N N N 39.538 36.586 85.401 -1.173 -1.181 1.214 HA3 GLY 32 P0H HA HA H 0 1 N N N 39.152 39.626 81.852 -4.570 0.532 -1.678 HA PRO 33 P0H HB HB H 0 1 N N N 37.642 38.195 80.099 -6.308 -0.298 0.641 HB2 PRO 34 P0H HBA HBA H 0 1 N N N 39.405 37.979 80.117 -6.607 -0.458 -1.121 HB3 PRO 35 P0H HG HG H 0 1 N N N 37.242 36.194 81.262 -5.902 -2.652 0.333 HG2 PRO 36 P0H HGA HGA H 0 1 N N N 38.796 35.744 80.505 -5.194 -2.404 -1.298 HG3 PRO 37 P0H HD HD H 0 1 N N N 39.911 35.810 82.540 -3.213 -2.558 0.057 HD2 PRO 38 P0H HDA HDA H 0 1 N N N 38.305 35.838 83.295 -3.985 -1.707 1.429 HD3 PRO 39 P0H HOXT HOXT H 0 0 N N N 36.234 40.420 83.317 -5.708 3.258 0.500 HXT PRO 40 # 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 P0H CA C SING N N 1 P0H O C DOUB N N 2 P0H C OXT SING N N 3 P0H CA N SING N N 4 P0H CD N SING N N 5 P0H N C9 SING N N 6 P0H O1 C1 DOUB N N 7 P0H C1 N1 SING N N 8 P0H C1 O2 SING N N 9 P0H CA1 N1 SING N N 10 P0H N1 HN1 SING N N 11 P0H C2 O2 SING N N 12 P0H C2 C3 SING N N 13 P0H C2 H2 SING N N 14 P0H C2 H2A SING N N 15 P0H C4 C3 DOUB Y N 16 P0H C3 C8 SING Y N 17 P0H C9 O3 DOUB N N 18 P0H C4 C5 SING Y N 19 P0H C4 H4 SING N N 20 P0H C5 C6 DOUB Y N 21 P0H C5 H5 SING N N 22 P0H C6 C7 SING Y N 23 P0H C6 H6 SING N N 24 P0H C8 C7 DOUB Y N 25 P0H C7 H7 SING N N 26 P0H C8 H8 SING N N 27 P0H C9 CA1 SING N N 28 P0H CB CA SING N N 29 P0H CA HA SING N N 30 P0H CB CG SING N N 31 P0H CB HB SING N N 32 P0H CB HBA SING N N 33 P0H CG CD SING N N 34 P0H CD HD SING N N 35 P0H CD HDA SING N N 36 P0H CG HG SING N N 37 P0H CG HGA SING N N 38 P0H CA1 HA1 SING N N 39 P0H CA1 HA1A SING N N 40 P0H OXT HOXT SING N N 41 # 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 P0H SMILES ACDLabs 12.01 "O=C(N1C(C(=O)O)CCC1)CNC(=O)OCc2ccccc2" P0H SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc2ccccc2" P0H SMILES CACTVS 3.370 "OC(=O)[CH]1CCCN1C(=O)CNC(=O)OCc2ccccc2" P0H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)NCC(=O)N2CCC[C@H]2C(=O)O" P0H SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)O" P0H InChI InChI 1.03 "InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1" P0H InChIKey InChI 1.03 ZTUKZKYDJMGJDC-LBPRGKRZSA-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 P0H "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]glycyl-L-proline" P0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-1-[2-(phenylmethoxycarbonylamino)ethanoyl]pyrrolidine-2-carboxylic 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 P0H "Create component" 2010-11-12 RCSB P0H "Modify aromatic_flag" 2011-06-04 RCSB P0H "Modify descriptor" 2011-06-04 RCSB #