data_PSQ # _chem_comp.id PSQ _chem_comp.name "NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H15 N4 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-27 _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 290.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PSQ _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 1DUV _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 PSQ S S S 0 1 N N N 35.379 38.757 9.727 0.384 0.106 -4.180 S PSQ 1 PSQ O O O 0 1 N N N 36.342 39.331 10.738 -0.407 -1.146 -4.526 O PSQ 2 PSQ O1 O1 O 0 1 N N N 35.836 37.706 9.034 0.149 1.018 -5.245 O1 PSQ 3 PSQ O2 O2 O 0 1 N N N 34.044 38.374 10.472 1.660 -0.349 -3.754 O2 PSQ 4 PSQ P P P 0 1 N N R 34.146 39.878 7.352 -0.415 -0.067 -1.446 P PSQ 5 PSQ N N N 0 1 N N N 33.850 41.509 6.903 1.135 -0.469 -0.928 N PSQ 6 PSQ O3 O3 O 0 1 N N N 32.782 39.240 7.546 -1.195 -1.304 -1.673 O3 PSQ 7 PSQ N1 N1 N 0 1 N N N 34.932 38.915 6.324 -1.174 0.866 -0.269 N1 PSQ 8 PSQ C C C 0 1 N N N 36.259 35.428 2.481 0.182 -0.217 5.717 C PSQ 9 PSQ O4 O4 O 0 1 N N N 37.342 35.111 3.050 -0.820 -0.051 6.593 O4 PSQ 10 PSQ O5 O5 O 0 1 N N N 35.335 34.591 2.300 1.042 -1.039 5.931 O5 PSQ 11 PSQ C1 C1 C 0 1 N N S 36.081 36.870 1.940 0.235 0.620 4.465 C1 PSQ 12 PSQ C2 C2 C 0 1 N N N 35.056 37.729 2.730 -0.522 -0.090 3.342 C2 PSQ 13 PSQ C3 C3 C 0 1 N N N 35.414 37.942 4.219 -0.468 0.760 2.072 C3 PSQ 14 PSQ C4 C4 C 0 1 N N N 34.371 38.771 4.960 -1.226 0.049 0.949 C4 PSQ 15 PSQ N2 N2 N 0 1 N N N 35.062 39.993 8.767 -0.320 0.784 -2.844 N2 PSQ 16 PSQ N3 N3 N 0 1 N N N 35.678 36.777 0.515 1.635 0.814 4.065 N3 PSQ 17 PSQ HO1 1HO H 0 1 N N N 36.017 40.076 11.229 0.010 -1.534 -5.307 HO1 PSQ 18 PSQ HN1 1HN H 0 1 N N N 34.766 41.937 6.772 1.628 0.398 -0.786 HN1 PSQ 19 PSQ HN2 2HN H 0 1 N N N 33.257 42.011 7.563 1.035 -0.898 -0.020 HN2 PSQ 20 PSQ HN11 1HN1 H 0 0 N N N 35.042 37.991 6.743 -2.127 0.995 -0.573 HN11 PSQ 21 PSQ HO4 HO4 H 0 1 N N N 38.038 35.742 3.186 -0.854 -0.589 7.396 HO4 PSQ 22 PSQ H11 1H1 H 0 1 N N N 37.056 37.395 2.062 -0.224 1.589 4.657 H11 PSQ 23 PSQ H21 1H2 H 0 1 N N N 34.898 38.709 2.223 -0.061 -1.059 3.150 H21 PSQ 24 PSQ H22 2H2 H 0 1 N N N 34.032 37.298 2.634 -1.561 -0.234 3.640 H22 PSQ 25 PSQ H31 1H3 H 0 1 N N N 35.589 36.967 4.732 -0.928 1.729 2.264 H31 PSQ 26 PSQ H32 2H3 H 0 1 N N N 36.430 38.387 4.326 0.570 0.904 1.775 H32 PSQ 27 PSQ H41 1H4 H 0 1 N N N 33.340 38.345 4.930 -0.765 -0.919 0.757 H41 PSQ 28 PSQ H42 2H4 H 0 1 N N N 34.116 39.736 4.464 -2.265 -0.094 1.246 H42 PSQ 29 PSQ HN21 1HN2 H 0 0 N N N 35.956 40.411 8.511 -0.677 1.685 -2.888 HN21 PSQ 30 PSQ HN31 1HN3 H 0 0 N N N 35.560 37.725 0.159 2.019 -0.104 3.898 HN31 PSQ 31 PSQ HN32 2HN3 H 0 0 N N N 34.849 36.197 0.375 1.619 1.287 3.174 HN32 PSQ 32 # 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 PSQ S O SING N N 1 PSQ S O1 DOUB N N 2 PSQ S O2 DOUB N N 3 PSQ S N2 SING N N 4 PSQ O HO1 SING N N 5 PSQ P N SING N N 6 PSQ P O3 DOUB N N 7 PSQ P N1 SING N N 8 PSQ P N2 SING N N 9 PSQ N HN1 SING N N 10 PSQ N HN2 SING N N 11 PSQ N1 C4 SING N N 12 PSQ N1 HN11 SING N N 13 PSQ C O4 SING N N 14 PSQ C O5 DOUB N N 15 PSQ C C1 SING N N 16 PSQ O4 HO4 SING N N 17 PSQ C1 C2 SING N N 18 PSQ C1 N3 SING N N 19 PSQ C1 H11 SING N N 20 PSQ C2 C3 SING N N 21 PSQ C2 H21 SING N N 22 PSQ C2 H22 SING N N 23 PSQ C3 C4 SING N N 24 PSQ C3 H31 SING N N 25 PSQ C3 H32 SING N N 26 PSQ C4 H41 SING N N 27 PSQ C4 H42 SING N N 28 PSQ N2 HN21 SING N N 29 PSQ N3 HN31 SING N N 30 PSQ N3 HN32 SING N N 31 # 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 PSQ SMILES ACDLabs 10.04 "O=P(NCCCC(C(=O)O)N)(NS(=O)(=O)O)N" PSQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCN[P@@](N)(=O)N[S](O)(=O)=O)C(O)=O" PSQ SMILES CACTVS 3.341 "N[CH](CCCN[P](N)(=O)N[S](O)(=O)=O)C(O)=O" PSQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)CN[P@](=O)(N)NS(=O)(=O)O" PSQ SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CNP(=O)(N)NS(=O)(=O)O" PSQ InChI InChI 1.03 "InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16+/m0/s1" PSQ InChIKey InChI 1.03 MDGVOXPIIICZEK-FOIQGAMDSA-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 PSQ "SYSTEMATIC NAME" ACDLabs 10.04 "N~5~-[(R)-amino(sulfoamino)phosphoryl]-L-ornithine" PSQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoic 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 PSQ "Create component" 2000-01-27 RCSB PSQ "Modify descriptor" 2011-06-04 RCSB #