data_1SH # _chem_comp.id 1SH _chem_comp.name "2-(methylamino)ethyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-17 _chem_comp.pdbx_modified_date 2013-09-20 _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 155.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SH _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 4KRI _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 1SH O4 O4 O 0 1 N N N -11.947 -33.294 26.454 1.791 -0.355 1.531 O4 MME 1 1SH P1 P1 P 0 1 N N N -10.990 -32.343 25.744 1.554 -0.067 -0.035 P1 MME 2 1SH O1 O1 O 0 1 N N N -11.555 -31.883 24.461 2.192 1.217 -0.403 O1 MME 3 1SH O3 O3 O 0 1 N N N -10.681 -31.105 26.670 2.201 -1.257 -0.904 O3 MME 4 1SH O2 O2 O 0 1 N N N -9.638 -33.108 25.431 -0.027 0.015 -0.332 O2 MME 5 1SH C1 C1 C 0 1 N N N -9.041 -33.840 26.373 -0.868 1.037 0.208 C1 MME 6 1SH C2 C2 C 0 1 N N N -7.920 -34.762 25.899 -2.305 0.820 -0.270 C2 MME 7 1SH N1 N1 N 0 1 N N N -8.291 -35.973 25.212 -2.820 -0.440 0.283 N1 MME 8 1SH C3 C3 C 0 1 N N N -8.901 -35.681 23.963 -4.201 -0.683 -0.156 C3 MME 9 1SH H1 H1 H 0 1 N N N -12.730 -33.408 25.928 1.399 -1.182 1.843 H1 MME 10 1SH H2 H2 H 0 1 N N N -10.920 -30.304 26.219 3.154 -1.365 -0.775 H2 MME 11 1SH H3 H3 H 0 1 N N N -8.616 -33.149 27.116 -0.837 0.995 1.297 H3 MME 12 1SH H4 H4 H 0 1 N N N -9.810 -34.465 26.851 -0.517 2.012 -0.128 H4 MME 13 1SH H5 H5 H 0 1 N N N -7.338 -35.053 26.786 -2.929 1.647 0.068 H5 MME 14 1SH H6 H6 H 0 1 N N N -7.283 -34.180 25.217 -2.322 0.772 -1.359 H6 MME 15 1SH H7 H7 H 0 1 N N N -8.935 -36.487 25.779 -2.754 -0.447 1.290 H7 MME 16 1SH H9 H9 H 0 1 N N N -9.174 -36.620 23.459 -4.838 0.134 0.183 H9 MME 17 1SH H10 H10 H 0 1 N N N -9.805 -35.077 24.129 -4.231 -0.740 -1.244 H10 MME 18 1SH H11 H11 H 0 1 N N N -8.196 -35.119 23.333 -4.557 -1.622 0.268 H11 MME 19 # 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 1SH C3 N1 SING N N 1 1SH O1 P1 DOUB N N 2 1SH N1 C2 SING N N 3 1SH O2 P1 SING N N 4 1SH O2 C1 SING N N 5 1SH P1 O4 SING N N 6 1SH P1 O3 SING N N 7 1SH C2 C1 SING N N 8 1SH O4 H1 SING N N 9 1SH O3 H2 SING N N 10 1SH C1 H3 SING N N 11 1SH C1 H4 SING N N 12 1SH C2 H5 SING N N 13 1SH C2 H6 SING N N 14 1SH N1 H7 SING N N 15 1SH C3 H9 SING N N 16 1SH C3 H10 SING N N 17 1SH C3 H11 SING N N 18 # 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 1SH SMILES ACDLabs 12.01 "O=P(OCCNC)(O)O" 1SH InChI InChI 1.03 "InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)" 1SH InChIKey InChI 1.03 HZDCAHRLLXEQFY-UHFFFAOYSA-N 1SH SMILES_CANONICAL CACTVS 3.370 "CNCCO[P](O)(O)=O" 1SH SMILES CACTVS 3.370 "CNCCO[P](O)(O)=O" 1SH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNCCOP(=O)(O)O" 1SH SMILES "OpenEye OEToolkits" 1.7.6 "CNCCOP(=O)(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 1SH "SYSTEMATIC NAME" ACDLabs 12.01 "2-(methylamino)ethyl dihydrogen phosphate" 1SH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(methylamino)ethyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1SH "Create component" 2013-05-17 RCSB 1SH "Initial release" 2013-09-25 RCSB #