data_Q07 # _chem_comp.id Q07 _chem_comp.name "[(1R,2S)-1-amino-2-methylpentyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-29 _chem_comp.pdbx_modified_date 2015-03-20 _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 181.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q07 _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 4U69 _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 Q07 O2 O1 O 0 1 N N N 22.334 -2.257 12.601 -2.036 -1.577 -0.393 O2 Q07 1 Q07 P P1 P 0 1 N N N 21.736 -2.627 11.290 -1.822 -0.055 0.085 P Q07 2 Q07 O O2 O 0 1 N N N 20.292 -3.147 11.305 -3.010 0.863 -0.497 O Q07 3 Q07 O1 O3 O 0 1 N N N 21.820 -1.271 10.466 -1.833 0.004 1.564 O1 Q07 4 Q07 C5 C1 C 0 1 N N R 22.868 -3.747 10.392 -0.221 0.558 -0.536 C5 Q07 5 Q07 N N1 N 0 1 N N N 24.017 -2.966 9.898 -0.079 1.982 -0.202 N Q07 6 Q07 C3 C2 C 0 1 N N S 23.298 -4.978 11.200 0.915 -0.234 0.114 C3 Q07 7 Q07 C4 C3 C 0 1 N N N 22.182 -5.570 12.133 0.840 -1.695 -0.334 C4 Q07 8 Q07 C2 C4 C 0 1 N N N 23.902 -6.021 10.286 2.259 0.361 -0.310 C2 Q07 9 Q07 C1 C5 C 0 1 N N N 24.670 -7.153 11.028 3.390 -0.350 0.436 C1 Q07 10 Q07 C C6 C 0 1 N N N 24.127 -8.490 10.631 4.734 0.245 0.012 C Q07 11 Q07 H1 H1 H 0 1 N N N 22.593 -1.343 12.585 -2.040 -1.691 -1.354 H1 Q07 12 Q07 H2 H2 H 0 1 N N N 19.735 -2.552 10.817 -3.893 0.594 -0.207 H2 Q07 13 Q07 H3 H3 H 0 1 N N N 22.288 -4.100 9.527 -0.179 0.433 -1.618 H3 Q07 14 Q07 H4 H4 H 0 1 N N N 23.686 -2.177 9.380 -0.115 2.125 0.796 H4 Q07 15 Q07 H5 H5 H 0 1 N N N 24.563 -2.650 10.674 0.771 2.361 -0.592 H5 Q07 16 Q07 H7 H7 H 0 1 N N N 24.104 -4.643 11.869 0.820 -0.181 1.199 H7 Q07 17 Q07 H8 H8 H 0 1 N N N 21.778 -4.773 12.774 1.649 -2.259 0.129 H8 Q07 18 Q07 H9 H9 H 0 1 N N N 21.373 -5.989 11.517 -0.118 -2.119 -0.031 H9 Q07 19 Q07 H10 H10 H 0 1 N N N 22.613 -6.363 12.762 0.934 -1.748 -1.418 H10 Q07 20 Q07 H11 H11 H 0 1 N N N 24.604 -5.518 9.605 2.392 0.228 -1.384 H11 Q07 21 Q07 H12 H12 H 0 1 N N N 23.090 -6.480 9.703 2.278 1.424 -0.071 H12 Q07 22 Q07 H13 H13 H 0 1 N N N 25.737 -7.101 10.765 3.257 -0.217 1.510 H13 Q07 23 Q07 H14 H14 H 0 1 N N N 24.553 -7.021 12.114 3.371 -1.413 0.196 H14 Q07 24 Q07 H15 H15 H 0 1 N N N 24.677 -9.282 11.161 4.867 0.112 -1.062 H15 Q07 25 Q07 H16 H16 H 0 1 N N N 23.060 -8.545 10.894 4.753 1.308 0.251 H16 Q07 26 Q07 H17 H17 H 0 1 N N N 24.244 -8.626 9.546 5.540 -0.261 0.543 H17 Q07 27 # 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 Q07 N C5 SING N N 1 Q07 C2 C1 SING N N 2 Q07 C2 C3 SING N N 3 Q07 C5 C3 SING N N 4 Q07 C5 P SING N N 5 Q07 O1 P DOUB N N 6 Q07 C C1 SING N N 7 Q07 C3 C4 SING N N 8 Q07 P O SING N N 9 Q07 P O2 SING N N 10 Q07 O2 H1 SING N N 11 Q07 O H2 SING N N 12 Q07 C5 H3 SING N N 13 Q07 N H4 SING N N 14 Q07 N H5 SING N N 15 Q07 C3 H7 SING N N 16 Q07 C4 H8 SING N N 17 Q07 C4 H9 SING N N 18 Q07 C4 H10 SING N N 19 Q07 C2 H11 SING N N 20 Q07 C2 H12 SING N N 21 Q07 C1 H13 SING N N 22 Q07 C1 H14 SING N N 23 Q07 C H15 SING N N 24 Q07 C H16 SING N N 25 Q07 C H17 SING N N 26 # 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 Q07 SMILES ACDLabs 12.01 "O=P(O)(O)C(N)C(CCC)C" Q07 InChI InChI 1.03 "InChI=1S/C6H16NO3P/c1-3-4-5(2)6(7)11(8,9)10/h5-6H,3-4,7H2,1-2H3,(H2,8,9,10)/t5-,6+/m0/s1" Q07 InChIKey InChI 1.03 AMCULSZUZIHVRH-NTSWFWBYSA-N Q07 SMILES_CANONICAL CACTVS 3.385 "CCC[C@H](C)[C@H](N)[P](O)(O)=O" Q07 SMILES CACTVS 3.385 "CCC[CH](C)[CH](N)[P](O)(O)=O" Q07 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC[C@H](C)[C@H](N)P(=O)(O)O" Q07 SMILES "OpenEye OEToolkits" 1.9.2 "CCCC(C)C(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 Q07 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R,2S)-1-amino-2-methylpentyl]phosphonic acid" Q07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R,2S)-1-azanyl-2-methyl-pentyl]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 Q07 "Create component" 2014-07-29 RCSB Q07 "Modify descriptor" 2014-09-05 RCSB Q07 "Initial release" 2015-03-25 RCSB #