data_37E # _chem_comp.id 37E _chem_comp.name "[(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H19 N2 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-27 _chem_comp.pdbx_modified_date 2014-09-19 _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 222.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37E _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 4QPE _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 37E C1 C1 C 0 1 N N N 12.247 -43.293 3.477 0.378 -0.620 -1.266 C1 37E 1 37E N2 N2 N 0 1 N N N 13.674 -43.524 3.568 -0.419 -0.659 -0.032 N2 37E 2 37E C3 C3 C 0 1 N N R 11.512 -44.311 4.343 1.850 -0.863 -0.930 C3 37E 3 37E C5 C5 C 0 1 N N N 14.367 -42.531 2.810 -1.841 -0.428 -0.316 C5 37E 4 37E N10 N10 N 0 1 N N N 11.825 -45.619 3.889 1.997 -2.180 -0.295 N10 37E 5 37E P11 P11 P 0 1 N N N 9.722 -44.029 4.256 2.436 0.431 0.212 P11 37E 6 37E O11 O11 O 0 1 N N N 8.948 -44.763 5.282 1.558 0.472 1.403 O11 37E 7 37E O12 O12 O 0 1 N N N 9.093 -44.432 2.978 3.944 0.102 0.668 O12 37E 8 37E O13 O13 O 0 1 N N N 9.314 -42.616 4.432 2.399 1.859 -0.531 O13 37E 9 37E C19 C19 C 0 1 N N N 14.917 -41.481 3.745 -2.691 -1.064 0.786 C19 37E 10 37E C20 C20 C 0 1 N N N 16.103 -40.649 3.306 -4.173 -0.824 0.490 C20 37E 11 37E C21 C21 C 0 1 N N N 17.024 -41.310 2.308 -4.445 0.681 0.440 C21 37E 12 37E C22 C22 C 0 1 N N N 16.386 -42.245 1.303 -3.596 1.316 -0.662 C22 37E 13 37E C23 C23 C 0 1 N N N 15.440 -43.214 1.996 -2.114 1.076 -0.366 C23 37E 14 37E H02 H02 H 0 1 N N N 12.017 -42.277 3.830 0.028 -1.394 -1.949 H02 37E 15 37E H03 H03 H 0 1 N N N 11.924 -43.400 2.431 0.269 0.357 -1.737 H03 37E 16 37E H04 H04 H 0 1 N N N 13.960 -43.472 4.525 -0.284 -1.531 0.457 H04 37E 17 37E H01 H01 H 0 1 N N N 11.798 -44.176 5.397 2.441 -0.834 -1.846 H01 37E 18 37E H1 H1 H 0 1 N N N 13.665 -42.044 2.117 -2.097 -0.876 -1.276 H1 37E 19 37E H05 H05 H 0 1 N N N 11.346 -46.292 4.453 1.458 -2.232 0.557 H05 37E 20 37E H12 H12 H 0 1 N N N 11.538 -45.718 2.936 1.739 -2.919 -0.932 H12 37E 21 37E H16 H16 H 0 1 N N N 8.381 -45.037 3.152 4.321 0.751 1.278 H16 37E 22 37E H17 H17 H 0 1 N N N 8.681 -42.554 5.137 2.953 1.905 -1.322 H17 37E 23 37E H2 H2 H 0 1 N N N 14.096 -40.781 3.961 -2.497 -2.136 0.822 H2 37E 24 37E H3 H3 H 0 1 N N N 15.212 -41.997 4.670 -2.435 -0.616 1.746 H3 37E 25 37E H4 H4 H 0 1 N N N 15.719 -39.723 2.852 -4.429 -1.272 -0.470 H4 37E 26 37E H5 H5 H 0 1 N N N 16.693 -40.401 4.200 -4.778 -1.277 1.276 H5 37E 27 37E H6 H6 H 0 1 N N N 17.531 -40.513 1.745 -5.501 0.852 0.229 H6 37E 28 37E H7 H7 H 0 1 N N N 17.768 -41.889 2.875 -4.189 1.129 1.400 H7 37E 29 37E H8 H8 H 0 1 N N N 15.822 -41.654 0.567 -3.852 0.868 -1.622 H8 37E 30 37E H9 H9 H 0 1 N N N 17.174 -42.815 0.789 -3.790 2.388 -0.698 H9 37E 31 37E H10 H10 H 0 1 N N N 16.030 -43.856 2.667 -1.858 1.524 0.594 H10 37E 32 37E H11 H11 H 0 1 N N N 14.953 -43.834 1.229 -1.509 1.529 -1.152 H11 37E 33 # 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 37E C1 N2 SING N N 1 37E C1 C3 SING N N 2 37E N2 C5 SING N N 3 37E C3 N10 SING N N 4 37E C3 P11 SING N N 5 37E C5 C19 SING N N 6 37E C5 C23 SING N N 7 37E P11 O11 DOUB N N 8 37E P11 O12 SING N N 9 37E P11 O13 SING N N 10 37E C19 C20 SING N N 11 37E C20 C21 SING N N 12 37E C21 C22 SING N N 13 37E C22 C23 SING N N 14 37E C1 H02 SING N N 15 37E C1 H03 SING N N 16 37E N2 H04 SING N N 17 37E C3 H01 SING N N 18 37E C5 H1 SING N N 19 37E N10 H05 SING N N 20 37E N10 H12 SING N N 21 37E O12 H16 SING N N 22 37E O13 H17 SING N N 23 37E C19 H2 SING N N 24 37E C19 H3 SING N N 25 37E C20 H4 SING N N 26 37E C20 H5 SING N N 27 37E C21 H6 SING N N 28 37E C21 H7 SING N N 29 37E C22 H8 SING N N 30 37E C22 H9 SING N N 31 37E C23 H10 SING N N 32 37E C23 H11 SING N N 33 # 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 37E SMILES ACDLabs 12.01 "O=P(O)(O)C(N)CNC1CCCCC1" 37E InChI InChI 1.03 "InChI=1S/C8H19N2O3P/c9-8(14(11,12)13)6-10-7-4-2-1-3-5-7/h7-8,10H,1-6,9H2,(H2,11,12,13)/t8-/m1/s1" 37E InChIKey InChI 1.03 FCNVXOHFLIBILW-MRVPVSSYSA-N 37E SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CNC1CCCCC1)[P](O)(O)=O" 37E SMILES CACTVS 3.385 "N[CH](CNC1CCCCC1)[P](O)(O)=O" 37E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NC[C@H](N)P(=O)(O)O" 37E SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NCC(N)P(=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 37E "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid" 37E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R)-1-azanyl-2-(cyclohexylamino)ethyl]phosphonic 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 37E "Create component" 2014-06-27 RCSB 37E "Initial release" 2014-09-24 RCSB #