data_PDM # _chem_comp.id PDM _chem_comp.name "4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PARA-PHENYL DIMALEMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-06 _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 292.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDM _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 1KWO _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 PDM CP1 CP1 C 0 1 Y N N 10.190 -4.328 -10.438 0.145 0.098 2.400 CP1 PDM 1 PDM CP2 CP2 C 0 1 Y N N 10.691 -3.118 -10.915 1.265 0.797 1.971 CP2 PDM 2 PDM CP3 CP3 C 0 1 Y N N 9.936 -2.327 -11.787 1.446 1.053 0.627 CP3 PDM 3 PDM CP4 CP4 C 0 1 Y N N 8.671 -2.734 -12.193 0.507 0.613 -0.296 CP4 PDM 4 PDM CP5 CP5 C 0 1 Y N N 8.199 -3.987 -11.730 -0.616 -0.080 0.133 CP5 PDM 5 PDM CP6 CP6 C 0 1 Y N N 9.011 -4.836 -10.936 -0.793 -0.342 1.477 CP6 PDM 6 PDM CP7 CP7 C 0 1 N N S 8.192 -0.830 -13.761 -0.300 0.409 -2.632 CP7 PDM 7 PDM CP8 CP8 C 0 1 N N N 8.664 -1.154 -15.201 0.391 0.123 -3.966 CP8 PDM 8 PDM CP9 CP9 C 0 1 N N N 9.946 -0.384 -15.599 -0.643 -0.361 -4.983 CP9 PDM 9 PDM C10 C10 C 0 1 N N N 10.658 -1.008 -16.814 0.038 -0.642 -6.298 C10 PDM 10 PDM C11 C11 C 0 1 N N N 10.648 -6.455 -9.309 -1.234 -0.088 4.364 C11 PDM 11 PDM NP1 NP1 N 0 1 N N N 11.007 -5.192 -9.623 -0.038 -0.162 3.767 NP1 PDM 12 PDM NP2 NP2 N 0 1 N N N 7.882 -1.871 -12.976 0.690 0.873 -1.658 NP2 PDM 13 PDM OP1 OP1 O 0 1 N N N 9.504 -6.907 -9.356 -2.275 0.203 3.817 OP1 PDM 14 PDM OP2 OP2 O 0 1 N N N 12.882 -3.869 -9.545 2.126 -0.639 4.247 OP2 PDM 15 PDM OP3 OP3 O 0 1 N N N 8.216 0.328 -13.325 -1.295 1.417 -2.817 OP3 PDM 16 PDM OP4 OP4 O 0 1 N N N 11.853 -1.349 -16.651 -0.678 -1.082 -7.345 OP4 PDM 17 PDM OP5 OP5 O 0 1 N N N 10.221 -0.654 -17.942 1.229 -0.472 -6.410 OP5 PDM 18 PDM C12 C12 C 0 1 N N N 11.806 -7.090 -8.848 -1.079 -0.428 5.831 C12 PDM 19 PDM C14 C14 C 0 1 N N N 12.310 -4.948 -9.375 0.966 -0.512 4.579 C14 PDM 20 PDM C13 C13 C 0 1 N N N 12.850 -6.143 -8.894 0.428 -0.714 5.979 C13 PDM 21 PDM HP2 HP2 H 0 1 N N N 11.693 -2.783 -10.599 1.996 1.139 2.689 HP2 PDM 22 PDM HP3 HP3 H 0 1 N N N 10.342 -1.371 -12.158 2.319 1.596 0.293 HP3 PDM 23 PDM HP5 HP5 H 0 1 N N N 7.177 -4.308 -11.993 -1.346 -0.423 -0.584 HP5 PDM 24 PDM HP6 HP6 H 0 1 N N N 8.729 -5.877 -10.708 -1.664 -0.886 1.811 HP6 PDM 25 PDM HP7 HP7 H 0 1 N N N 7.214 -0.300 -13.853 -0.771 -0.502 -2.264 HP7 PDM 26 PDM HP81 1HP8 H 0 0 N N N 8.798 -2.252 -15.339 0.862 1.035 -4.334 HP81 PDM 27 PDM HP82 2HP8 H 0 0 N N N 7.846 -0.977 -15.938 1.150 -0.645 -3.825 HP82 PDM 28 PDM HP91 1HP9 H 0 0 N N N 9.727 0.695 -15.773 -1.114 -1.273 -4.616 HP91 PDM 29 PDM HP92 2HP9 H 0 0 N N N 10.641 -0.288 -14.732 -1.402 0.407 -5.125 HP92 PDM 30 PDM HP2N NHP2 H 0 0 N N N 7.191 -1.498 -12.323 1.473 1.361 -1.957 HP2N PDM 31 PDM HP3O OHP3 H 0 0 N N N 7.926 0.526 -12.442 -0.837 2.205 -3.142 HP3O PDM 32 PDM HP4O OHP4 H 0 0 N N N 12.292 -1.733 -17.400 -0.240 -1.262 -8.188 HP4O PDM 33 PDM H121 1H12 H 0 0 N N N 11.679 -7.550 -7.840 -1.372 0.417 6.453 H121 PDM 34 PDM H122 2H12 H 0 0 N N N 12.041 -8.026 -9.406 -1.664 -1.312 6.083 H122 PDM 35 PDM H131 1H13 H 0 0 N N N 13.371 -6.022 -7.915 0.886 -0.011 6.675 H131 PDM 36 PDM H132 2H13 H 0 0 N N N 13.728 -6.492 -9.484 0.594 -1.741 6.305 H132 PDM 37 # # 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 PDM CP1 CP2 DOUB Y N 1 PDM CP1 CP6 SING Y N 2 PDM CP1 NP1 SING N N 3 PDM CP2 CP3 SING Y N 4 PDM CP2 HP2 SING N N 5 PDM CP3 CP4 DOUB Y N 6 PDM CP3 HP3 SING N N 7 PDM CP4 CP5 SING Y N 8 PDM CP4 NP2 SING N N 9 PDM CP5 CP6 DOUB Y N 10 PDM CP5 HP5 SING N N 11 PDM CP6 HP6 SING N N 12 PDM CP7 CP8 SING N N 13 PDM CP7 NP2 SING N N 14 PDM CP7 OP3 SING N N 15 PDM CP7 HP7 SING N N 16 PDM CP8 CP9 SING N N 17 PDM CP8 HP81 SING N N 18 PDM CP8 HP82 SING N N 19 PDM CP9 C10 SING N N 20 PDM CP9 HP91 SING N N 21 PDM CP9 HP92 SING N N 22 PDM C10 OP4 SING N N 23 PDM C10 OP5 DOUB N N 24 PDM C11 NP1 SING N N 25 PDM C11 OP1 DOUB N N 26 PDM C11 C12 SING N N 27 PDM NP1 C14 SING N N 28 PDM NP2 HP2N SING N N 29 PDM OP2 C14 DOUB N N 30 PDM OP3 HP3O SING N N 31 PDM OP4 HP4O SING N N 32 PDM C12 C13 SING N N 33 PDM C12 H121 SING N N 34 PDM C12 H122 SING N N 35 PDM C14 C13 SING N N 36 PDM C13 H131 SING N N 37 PDM C13 H132 SING N N 38 # # 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 PDM SMILES ACDLabs 10.04 "O=C(O)CCC(O)Nc1ccc(cc1)N2C(=O)CCC2=O" PDM SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CCC(O)=O)Nc1ccc(cc1)N2C(=O)CCC2=O" PDM SMILES CACTVS 3.341 "O[CH](CCC(O)=O)Nc1ccc(cc1)N2C(=O)CCC2=O" PDM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1NC(CCC(=O)O)O)N2C(=O)CCC2=O" PDM SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1NC(CCC(=O)O)O)N2C(=O)CCC2=O" PDM InChI InChI 1.03 "InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1" PDM InChIKey InChI 1.03 SUETUOGYOWOLNJ-NSHDSACASA-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 PDM "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid" PDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino]-4-hydroxy-butanoic 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 PDM "Create component" 2002-02-06 RCSB PDM "Modify descriptor" 2011-06-04 RCSB PDM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PDM _pdbx_chem_comp_synonyms.name "PARA-PHENYL DIMALEMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##