data_PT3 # _chem_comp.id PT3 _chem_comp.name "N-PROPYL-TARTRAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 191.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PT3 _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 2HPA _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 PT3 O1 O1 O 0 1 N N N 70.098 115.761 11.283 1.257 1.255 -3.095 O1 PT3 1 PT3 O11 O11 O 0 1 N N N 69.809 117.293 9.612 0.629 -0.790 -3.646 O11 PT3 2 PT3 C1 C1 C 0 1 N N N 69.398 116.460 10.403 0.804 0.031 -2.778 C1 PT3 3 PT3 C2 C2 C 0 1 N N R 67.860 116.104 10.504 0.516 -0.316 -1.341 C2 PT3 4 PT3 O2 O2 O 0 1 N N N 67.222 117.122 9.783 0.049 -1.664 -1.262 O2 PT3 5 PT3 C3 C3 C 0 1 N N R 67.499 116.118 11.992 -0.556 0.627 -0.793 C3 PT3 6 PT3 O3 O3 O 0 1 N N N 67.828 117.414 12.562 -1.750 0.490 -1.565 O3 PT3 7 PT3 C4 C4 C 0 1 N N N 66.031 115.832 12.120 -0.844 0.279 0.644 C4 PT3 8 PT3 O41 O41 O 0 1 N N N 65.251 116.540 12.609 -1.963 -0.053 0.975 O41 PT3 9 PT3 N4 N4 N 0 1 N N N 65.715 114.666 11.626 0.140 0.337 1.562 N4 PT3 10 PT3 C41 C41 C 0 1 N N N 64.317 114.294 11.722 -0.140 -0.001 2.960 C41 PT3 11 PT3 C42 C42 C 0 1 N N N 64.125 112.900 11.123 1.138 0.145 3.786 C42 PT3 12 PT3 C43 C43 C 0 1 N N N 62.706 112.304 11.155 0.845 -0.208 5.246 C43 PT3 13 PT3 HO1 HO1 H 0 1 N N N 69.778 115.112 11.898 1.442 1.478 -4.017 HO1 PT3 14 PT3 H21 1H2 H 0 1 N N N 67.568 115.108 10.096 1.427 -0.212 -0.752 H21 PT3 15 PT3 HO2 HO2 H 0 1 N N N 66.298 116.908 9.843 -0.755 -1.713 -1.795 HO2 PT3 16 PT3 H31 1H3 H 0 1 N N N 68.077 115.342 12.546 -0.200 1.655 -0.853 H31 PT3 17 PT3 HO3 HO3 H 0 1 N N N 67.604 117.422 13.485 -2.031 -0.431 -1.485 HO3 PT3 18 PT3 H41N 1NH4 H 0 0 N N N 66.467 114.113 11.215 1.034 0.603 1.298 H41N PT3 19 PT3 H411 1H41 H 0 0 N N N 63.931 114.362 12.766 -0.496 -1.029 3.020 H411 PT3 20 PT3 H412 2H41 H 0 0 N N N 63.644 115.051 11.255 -0.904 0.671 3.350 H412 PT3 21 PT3 H421 1H42 H 0 0 N N N 64.504 112.893 10.074 1.494 1.173 3.726 H421 PT3 22 PT3 H422 2H42 H 0 0 N N N 64.834 112.189 11.606 1.902 -0.527 3.396 H422 PT3 23 PT3 H431 1H43 H 0 0 N N N 62.566 111.287 10.718 1.756 -0.103 5.835 H431 PT3 24 PT3 H432 2H43 H 0 0 N N N 62.326 112.310 12.203 0.081 0.464 5.636 H432 PT3 25 PT3 H433 3H43 H 0 0 N N N 61.996 113.014 10.671 0.489 -1.236 5.306 H433 PT3 26 # 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 PT3 O1 C1 SING N N 1 PT3 O1 HO1 SING N N 2 PT3 O11 C1 DOUB N N 3 PT3 C1 C2 SING N N 4 PT3 C2 O2 SING N N 5 PT3 C2 C3 SING N N 6 PT3 C2 H21 SING N N 7 PT3 O2 HO2 SING N N 8 PT3 C3 O3 SING N N 9 PT3 C3 C4 SING N N 10 PT3 C3 H31 SING N N 11 PT3 O3 HO3 SING N N 12 PT3 C4 O41 DOUB N N 13 PT3 C4 N4 SING N N 14 PT3 N4 C41 SING N N 15 PT3 N4 H41N SING N N 16 PT3 C41 C42 SING N N 17 PT3 C41 H411 SING N N 18 PT3 C41 H412 SING N N 19 PT3 C42 C43 SING N N 20 PT3 C42 H421 SING N N 21 PT3 C42 H422 SING N N 22 PT3 C43 H431 SING N N 23 PT3 C43 H432 SING N N 24 PT3 C43 H433 SING N N 25 # 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 PT3 SMILES ACDLabs 10.04 "O=C(NCCC)C(O)C(O)C(=O)O" PT3 SMILES_CANONICAL CACTVS 3.341 "CCCNC(=O)[C@H](O)[C@@H](O)C(O)=O" PT3 SMILES CACTVS 3.341 "CCCNC(=O)[CH](O)[CH](O)C(O)=O" PT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O" PT3 SMILES "OpenEye OEToolkits" 1.5.0 "CCCNC(=O)C(C(C(=O)O)O)O" PT3 InChI InChI 1.03 "InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1" PT3 InChIKey InChI 1.03 LNEZKQHJUNIZIS-RFZPGFLSSA-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 PT3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-2,3-dihydroxy-4-oxo-4-(propylamino)butanoic acid" PT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2,3-dihydroxy-4-oxo-4-propylamino-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 PT3 "Create component" 1999-09-23 RCSB PT3 "Modify descriptor" 2011-06-04 RCSB #