data_2P0 # _chem_comp.id 2P0 _chem_comp.name "1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-proline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O10 P2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms diphosphoglycolylproline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 333.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2P0 _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 3QT6 _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 2P0 C C C 0 1 N N N -25.236 -23.234 -18.407 -4.656 -1.391 -0.218 C 2P0 1 2P0 N N N 0 1 N N N -27.038 -22.471 -19.790 -3.191 0.500 0.248 N 2P0 2 2P0 O O O 0 1 N N N -24.574 -23.116 -17.343 -5.735 -2.165 -0.023 O 2P0 3 2P0 CA CA C 0 1 N N S -26.636 -22.767 -18.454 -4.430 -0.182 0.652 CA 2P0 4 2P0 CB CB C 0 1 N N N -27.534 -23.854 -17.973 -5.587 0.823 0.466 CB 2P0 5 2P0 CD CD C 0 1 N N N -27.890 -23.492 -20.299 -3.526 1.863 -0.201 CD 2P0 6 2P0 CG CG C 0 1 N N N -28.492 -24.145 -19.098 -4.865 2.196 0.505 CG 2P0 7 2P0 OAB OAB O 0 1 N N N -27.092 -21.231 -21.691 -1.793 -1.167 0.683 OAB 2P0 8 2P0 OAC OAC O 0 1 N N N -25.430 -14.619 -19.833 5.218 -1.929 0.108 OAC 2P0 9 2P0 OAD OAD O 0 1 N N N -23.486 -18.064 -22.065 2.140 1.826 0.323 OAD 2P0 10 2P0 OAF OAF O 0 1 N N N -23.842 -15.771 -18.332 4.858 0.099 1.741 OAF 2P0 11 2P0 OAG OAG O 0 1 N N N -23.172 -15.345 -20.596 5.211 0.451 -0.733 OAG 2P0 12 2P0 OAH OAH O 0 1 N N N -23.227 -18.831 -19.694 1.950 0.844 -1.995 OAH 2P0 13 2P0 CAK CAK C 0 1 N N N -25.761 -20.267 -20.023 -0.768 0.785 -0.159 CAK 2P0 14 2P0 OAM OAM O 0 1 N N N -25.263 -19.430 -21.007 0.424 0.007 -0.024 OAM 2P0 15 2P0 OAN OAN O 0 1 N N N -24.967 -17.059 -20.217 2.999 -0.524 -0.009 OAN 2P0 16 2P0 CAP CAP C 0 1 N N N -26.659 -21.333 -20.555 -1.953 -0.032 0.288 CAP 2P0 17 2P0 PAS PAS P 0 1 N N N -24.368 -15.679 -19.742 4.585 -0.456 0.255 PAS 2P0 18 2P0 PAT PAT P 0 1 N N N -24.188 -18.324 -20.757 1.883 0.566 -0.410 PAT 2P0 19 2P0 OXT OXT O 0 1 N Y N -24.674 -23.741 -19.421 -3.864 -1.667 -1.088 OXT 2P0 20 2P0 HO HO H 0 1 N N N -23.695 -23.450 -17.478 -5.838 -2.930 -0.606 HO 2P0 21 2P0 HA HA H 0 1 N N N -26.704 -21.865 -17.828 -4.363 -0.484 1.697 HA 2P0 22 2P0 HB HB H 0 1 N N N -26.951 -24.752 -17.722 -6.077 0.672 -0.495 HB 2P0 23 2P0 HBA HBA H 0 1 N N N -28.081 -23.532 -17.075 -6.305 0.739 1.281 HBA 2P0 24 2P0 HD HD H 0 1 N N N -28.671 -23.064 -20.944 -2.751 2.565 0.106 HD 2P0 25 2P0 HDA HDA H 0 1 N N N -27.317 -24.219 -20.893 -3.653 1.886 -1.283 HDA 2P0 26 2P0 HG HG H 0 1 N N N -28.601 -25.229 -19.252 -5.424 2.947 -0.052 HG 2P0 27 2P0 HGA HGA H 0 1 N N N -29.489 -23.732 -18.883 -4.695 2.519 1.532 HGA 2P0 28 2P0 HOAC HOAC H 0 0 N N N -25.141 -13.930 -20.420 6.173 -1.963 0.254 HOAC 2P0 29 2P0 HOAF HOAF H 0 0 N N N -22.908 -15.600 -18.330 4.476 -0.447 2.442 HOAF 2P0 30 2P0 HOAH HOAH H 0 0 N N N -22.352 -18.889 -20.059 1.791 0.060 -2.538 HOAH 2P0 31 2P0 HAK HAK H 0 1 N N N -24.911 -20.752 -19.521 -0.690 1.679 0.459 HAK 2P0 32 2P0 HAKA HAKA H 0 0 N N N -26.336 -19.657 -19.311 -0.897 1.073 -1.202 HAKA 2P0 33 # # 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 2P0 OXT C DOUB N N 1 2P0 CA C SING N N 2 2P0 C O SING N N 3 2P0 CAP N SING N N 4 2P0 CD N SING N N 5 2P0 N CA SING N N 6 2P0 O HO SING N N 7 2P0 CA CB SING N N 8 2P0 CA HA SING N N 9 2P0 CG CB SING N N 10 2P0 CB HB SING N N 11 2P0 CB HBA SING N N 12 2P0 CD CG SING N N 13 2P0 CD HD SING N N 14 2P0 CD HDA SING N N 15 2P0 CG HG SING N N 16 2P0 CG HGA SING N N 17 2P0 OAB CAP DOUB N N 18 2P0 OAC PAS SING N N 19 2P0 OAC HOAC SING N N 20 2P0 OAD PAT DOUB N N 21 2P0 PAS OAF SING N N 22 2P0 OAF HOAF SING N N 23 2P0 OAG PAS DOUB N N 24 2P0 PAT OAH SING N N 25 2P0 OAH HOAH SING N N 26 2P0 OAM CAK SING N N 27 2P0 CAP CAK SING N N 28 2P0 CAK HAK SING N N 29 2P0 CAK HAKA SING N N 30 2P0 OAM PAT SING N N 31 2P0 PAT OAN SING N N 32 2P0 OAN PAS SING N N 33 # # 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 2P0 SMILES ACDLabs 12.01 "O=C(N1C(C(=O)O)CCC1)COP(=O)(O)OP(=O)(O)O" 2P0 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1CCCN1C(=O)CO[P](O)(=O)O[P](O)(O)=O" 2P0 SMILES CACTVS 3.370 "OC(=O)[CH]1CCCN1C(=O)CO[P](O)(=O)O[P](O)(O)=O" 2P0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C[C@H](N(C1)C(=O)CO[P@](=O)(O)OP(=O)(O)O)C(=O)O" 2P0 SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(N(C1)C(=O)COP(=O)(O)OP(=O)(O)O)C(=O)O" 2P0 InChI InChI 1.03 "InChI=1S/C7H13NO10P2/c9-6(8-3-1-2-5(8)7(10)11)4-17-20(15,16)18-19(12,13)14/h5H,1-4H2,(H,10,11)(H,15,16)(H2,12,13,14)/t5-/m0/s1" 2P0 InChIKey InChI 1.03 JFTJDUMMWOSHFL-YFKPBYRVSA-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 2P0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-proline" 2P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-1-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethanoyl]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 2P0 "Create component" 2011-02-24 RCSB 2P0 "Modify descriptor" 2011-06-04 RCSB 2P0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2P0 _pdbx_chem_comp_synonyms.name diphosphoglycolylproline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##