data_A1CRG # _chem_comp.id A1CRG _chem_comp.name "2-({(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidin-1-yl}methyl)benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-08-27 _chem_comp.pdbx_modified_date 2026-08-28 _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 331.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1CRG _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 9XZ8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 A1CRG O1 O1 O 0 1 N N N N N N -33.482 -25.828 28.643 2.328 2.197 -0.252 O1 A1CRG 1 A1CRG C1 C1 C 0 1 N N N N N N -33.859 -26.817 27.959 3.487 1.883 -0.434 C1 A1CRG 2 A1CRG O2 O2 O 0 1 N N N N N N -33.628 -27.998 28.304 4.297 2.682 -1.155 O2 A1CRG 3 A1CRG C2 C2 C 0 1 Y N N N N N -34.518 -26.488 26.628 4.010 0.626 0.141 C2 A1CRG 4 A1CRG C3 C3 C 0 1 Y N N N N N -34.128 -27.215 25.499 5.342 0.262 -0.065 C3 A1CRG 5 A1CRG C4 C4 C 0 1 Y N N N N N -34.689 -26.967 24.253 5.824 -0.913 0.474 C4 A1CRG 6 A1CRG C5 C5 C 0 1 Y N N N N N -35.593 -25.933 24.103 4.991 -1.729 1.218 C5 A1CRG 7 A1CRG C6 C6 C 0 1 Y N N N N N -36.006 -25.208 25.202 3.670 -1.374 1.427 C6 A1CRG 8 A1CRG C7 C7 C 0 1 Y N N N N N -35.476 -25.458 26.470 3.177 -0.199 0.899 C7 A1CRG 9 A1CRG C8 C8 C 0 1 N N N N N N -36.004 -24.605 27.603 1.740 0.189 1.132 C8 A1CRG 10 A1CRG N1 N1 N 0 1 N N N N N N -37.410 -24.855 27.978 0.941 -0.153 -0.052 N1 A1CRG 11 A1CRG C9 C9 C 0 1 N N N N N N -38.246 -26.012 27.557 0.805 -1.626 -0.195 C9 A1CRG 12 A1CRG C10 C10 C 0 1 N N R N N N -39.416 -26.091 28.555 -0.439 -1.817 -1.089 C10 A1CRG 13 A1CRG O3 O3 O 0 1 N N N N N N -40.728 -25.932 27.987 -0.050 -1.961 -2.456 O3 A1CRG 14 A1CRG C11 C11 C 0 1 N N R N N N -39.174 -24.947 29.542 -1.269 -0.530 -0.901 C11 A1CRG 15 A1CRG C12 C12 C 0 1 N N N N N N -39.370 -25.376 30.983 -2.642 -0.865 -0.314 C12 A1CRG 16 A1CRG O4 O4 O 0 1 N N N N N N -39.047 -24.253 31.788 -3.437 0.321 -0.257 O4 A1CRG 17 A1CRG P1 P1 P 0 1 N N N N N N -39.005 -24.376 33.417 -4.944 0.340 0.309 P1 A1CRG 18 A1CRG O5 O5 O 0 1 N N N N N N -39.601 -23.040 33.815 -5.758 -0.655 -0.424 O5 A1CRG 19 A1CRG O6 O6 O 0 1 N N N N N N -37.493 -24.348 33.697 -4.934 -0.025 1.877 O6 A1CRG 20 A1CRG O7 O7 O 0 1 N N N N N N -39.630 -25.746 33.659 -5.576 1.806 0.104 O7 A1CRG 21 A1CRG C13 C13 C 0 1 N N N N N N -37.729 -24.485 29.364 -0.457 0.330 0.091 C13 A1CRG 22 A1CRG H16 H1 H 0 1 N N N N N N -33.147 -28.001 29.123 3.911 3.495 -1.507 H16 A1CRG 23 A1CRG H1 H2 H 0 1 N N N N N N -33.376 -27.984 25.598 5.994 0.898 -0.647 H1 A1CRG 24 A1CRG H2 H3 H 0 1 N N N N N N -34.420 -27.580 23.405 6.854 -1.196 0.315 H2 A1CRG 25 A1CRG H3 H4 H 0 1 N N N N N N -35.977 -25.692 23.123 5.373 -2.648 1.638 H3 A1CRG 26 A1CRG H4 H5 H 0 1 N N N N N N -36.751 -24.435 25.080 3.025 -2.015 2.009 H4 A1CRG 27 A1CRG H5 H6 H 0 1 N N N N N N -35.378 -24.790 28.488 1.354 -0.348 1.999 H5 A1CRG 28 A1CRG H6 H7 H 0 1 N N N N N N -35.914 -23.550 27.305 1.678 1.262 1.314 H6 A1CRG 29 A1CRG H7 H9 H 0 1 N N N N N N -38.626 -25.855 26.537 1.688 -2.044 -0.678 H7 A1CRG 30 A1CRG H8 H10 H 0 1 N N N N N N -37.655 -26.939 27.589 0.648 -2.089 0.779 H8 A1CRG 31 A1CRG H9 H11 H 0 1 N N N N N N -39.353 -27.046 29.097 -1.008 -2.688 -0.764 H9 A1CRG 32 A1CRG H10 H12 H 0 1 N N N N N N -41.381 -25.995 28.674 0.512 -2.730 -2.626 H10 A1CRG 33 A1CRG H11 H13 H 0 1 N N N N N N -39.855 -24.115 29.310 -1.381 -0.010 -1.852 H11 A1CRG 34 A1CRG H12 H14 H 0 1 N N N N N N -40.415 -25.675 31.151 -3.136 -1.603 -0.945 H12 A1CRG 35 A1CRG H13 H15 H 0 1 N N N N N N -38.704 -26.218 31.222 -2.519 -1.269 0.690 H13 A1CRG 36 A1CRG H18 H16 H 0 1 N N N N N N -37.253 -23.503 34.059 -4.418 0.586 2.420 H18 A1CRG 37 A1CRG H19 H17 H 0 1 N N N N N N -40.463 -25.641 34.104 -6.485 1.891 0.423 H19 A1CRG 38 A1CRG H14 H18 H 0 1 N N N N N N -37.645 -23.398 29.509 -0.812 0.172 1.109 H14 A1CRG 39 A1CRG H15 H19 H 0 1 N N N N N N -37.063 -25.002 30.071 -0.524 1.384 -0.177 H15 A1CRG 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 A1CRG O1 C1 DOUB N N 1 A1CRG C1 O2 SING N N 2 A1CRG C1 C2 SING N N 3 A1CRG C2 C3 DOUB Y N 4 A1CRG C3 C4 SING Y N 5 A1CRG C4 C5 DOUB Y N 6 A1CRG C5 C6 SING Y N 7 A1CRG C6 C7 DOUB Y N 8 A1CRG C7 C8 SING N N 9 A1CRG C8 N1 SING N N 10 A1CRG N1 C9 SING N N 11 A1CRG C9 C10 SING N N 12 A1CRG C10 O3 SING N N 13 A1CRG C10 C11 SING N N 14 A1CRG C11 C12 SING N N 15 A1CRG C12 O4 SING N N 16 A1CRG O4 P1 SING N N 17 A1CRG P1 O5 DOUB N N 18 A1CRG P1 O6 SING N N 19 A1CRG P1 O7 SING N N 20 A1CRG C11 C13 SING N N 21 A1CRG C2 C7 SING Y N 22 A1CRG N1 C13 SING N N 23 A1CRG O2 H16 SING N N 24 A1CRG C3 H1 SING N N 25 A1CRG C4 H2 SING N N 26 A1CRG C5 H3 SING N N 27 A1CRG C6 H4 SING N N 28 A1CRG C8 H5 SING N N 29 A1CRG C8 H6 SING N N 30 A1CRG C9 H7 SING N N 31 A1CRG C9 H8 SING N N 32 A1CRG C10 H9 SING N N 33 A1CRG O3 H10 SING N N 34 A1CRG C11 H11 SING N N 35 A1CRG C12 H12 SING N N 36 A1CRG C12 H13 SING N N 37 A1CRG O6 H18 SING N N 38 A1CRG O7 H19 SING N N 39 A1CRG C13 H14 SING N N 40 A1CRG C13 H15 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 A1CRG SMILES ACDLabs 14.52 "O=C(O)c1ccccc1CN1CC(COP(=O)(O)O)C(O)C1" A1CRG InChI InChI 1.06 "InChI=1S/C13H18NO7P/c15-12-7-14(6-10(12)8-21-22(18,19)20)5-9-3-1-2-4-11(9)13(16)17/h1-4,10,12,15H,5-8H2,(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1" A1CRG InChIKey InChI 1.06 PVFQHQLAHSVBMA-PWSUYJOCSA-N A1CRG SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CN(C[C@@H]1CO[P](O)(O)=O)Cc2ccccc2C(O)=O" A1CRG SMILES CACTVS 3.385 "O[CH]1CN(C[CH]1CO[P](O)(O)=O)Cc2ccccc2C(O)=O" A1CRG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CN2C[C@@H]([C@H](C2)O)COP(=O)(O)O)C(=O)O" A1CRG SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CN2CC(C(C2)O)COP(=O)(O)O)C(=O)O" # 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 A1CRG "SYSTEMATIC NAME" ACDLabs 14.52 "2-({(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidin-1-yl}methyl)benzoic acid" A1CRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[(3~{R},4~{R})-3-oxidanyl-4-(phosphonooxymethyl)pyrrolidin-1-yl]methyl]benzoic 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 A1CRG "Create component" 2025-08-27 RCSB A1CRG "Initial release" 2026-09-02 RCSB #