data_N68 # _chem_comp.id N68 _chem_comp.name "6-aminohexyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 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 2011-05-31 _chem_comp.pdbx_modified_date 2011-12-02 _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 197.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N68 _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 2L5K _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 N68 N1 N1 N 0 1 N N N -9.346 2.431 -4.645 6.817 0.374 -0.097 N1 N68 1 N68 C1 C1 C 0 1 N N N -8.791 1.813 -3.432 5.631 -0.469 0.108 C1 N68 2 N68 C2 C2 C 0 1 N N N -7.244 1.812 -3.472 4.369 0.369 -0.102 C2 N68 3 N68 C3 C3 C 0 1 N N N -6.569 1.173 -2.224 3.133 -0.509 0.111 C3 N68 4 N68 C4 C4 C 0 1 N N N -5.020 1.202 -2.328 1.870 0.329 -0.099 C4 N68 5 N68 C5 C5 C 0 1 N N N -4.295 0.568 -1.109 0.635 -0.549 0.114 C5 N68 6 N68 C6 C6 C 0 1 N N N -2.755 0.629 -1.267 -0.628 0.289 -0.096 C6 N68 7 N68 O O O 0 1 N N N -2.146 0.082 -0.207 -1.781 -0.530 0.103 O N68 8 N68 P P P 0 1 N N N -0.641 -0.017 0.002 -3.286 0.024 -0.038 P N68 9 N68 OP1 OP1 O 0 1 N N N -0.376 -0.685 1.330 -4.325 -1.195 0.124 OP1 N68 10 N68 OP2 OP2 O 0 1 N N N -0.043 1.370 0.026 -3.563 1.122 1.107 OP2 N68 11 N68 OP3 OP3 O 0 1 N Y N -0.026 -0.809 -1.083 -3.460 0.647 -1.370 OP3 N68 12 N68 HN11 HN11 H 0 0 N N N -10.345 2.421 -4.598 6.797 1.181 0.509 HN11 N68 13 N68 HN12 HN12 H 0 0 N N N -9.025 3.376 -4.714 7.665 -0.157 0.037 HN12 N68 14 N68 H11 H11 H 0 1 N N N -9.126 2.384 -2.554 5.644 -1.293 -0.605 H11 N68 15 N68 H12 H12 H 0 1 N N N -9.148 0.775 -3.363 5.639 -0.866 1.123 H12 N68 16 N68 H21 H21 H 0 1 N N N -6.930 1.238 -4.356 4.356 1.193 0.611 H21 N68 17 N68 H22 H22 H 0 1 N N N -6.908 2.857 -3.539 4.361 0.766 -1.117 H22 N68 18 N68 H31 H31 H 0 1 N N N -6.873 1.738 -1.330 3.146 -1.333 -0.602 H31 N68 19 N68 H32 H32 H 0 1 N N N -6.898 0.126 -2.142 3.141 -0.906 1.126 H32 N68 20 N68 H41 H41 H 0 1 N N N -4.729 0.640 -3.227 1.858 1.153 0.614 H41 N68 21 N68 H42 H42 H 0 1 N N N -4.704 2.253 -2.403 1.863 0.726 -1.114 H42 N68 22 N68 H51 H51 H 0 1 N N N -4.580 1.120 -0.201 0.647 -1.373 -0.599 H51 N68 23 N68 H52 H52 H 0 1 N N N -4.601 -0.485 -1.024 0.643 -0.946 1.129 H52 N68 24 N68 H61 H61 H 0 1 N N N -2.465 0.075 -2.172 -0.640 1.113 0.617 H61 N68 25 N68 H62 H62 H 0 1 N N N -2.445 1.681 -1.356 -0.635 0.686 -1.111 H62 N68 26 N68 HN21 HN21 H 0 0 N N N 0.131 -1.476 1.191 -5.253 -0.933 0.050 HN21 N68 27 N68 HN22 HN22 H 0 0 N N N 0.607 1.447 -0.663 -3.467 0.783 2.007 HN22 N68 28 # 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 N68 N1 C1 SING N N 1 N68 C1 C2 SING N N 2 N68 C2 C3 SING N N 3 N68 C3 C4 SING N N 4 N68 C4 C5 SING N N 5 N68 C5 C6 SING N N 6 N68 C6 O SING N N 7 N68 O P SING N N 8 N68 P OP1 SING N N 9 N68 P OP2 SING N N 10 N68 P OP3 DOUB N N 11 N68 N1 HN11 SING N N 12 N68 N1 HN12 SING N N 13 N68 C1 H11 SING N N 14 N68 C1 H12 SING N N 15 N68 C2 H21 SING N N 16 N68 C2 H22 SING N N 17 N68 C3 H31 SING N N 18 N68 C3 H32 SING N N 19 N68 C4 H41 SING N N 20 N68 C4 H42 SING N N 21 N68 C5 H51 SING N N 22 N68 C5 H52 SING N N 23 N68 C6 H61 SING N N 24 N68 C6 H62 SING N N 25 N68 OP1 HN21 SING N N 26 N68 OP2 HN22 SING N N 27 # 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 N68 SMILES ACDLabs 12.01 "O=P(OCCCCCCN)(O)O" N68 SMILES_CANONICAL CACTVS 3.370 "NCCCCCCO[P](O)(O)=O" N68 SMILES CACTVS 3.370 "NCCCCCCO[P](O)(O)=O" N68 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(CCCOP(=O)(O)O)CCN" N68 SMILES "OpenEye OEToolkits" 1.7.2 "C(CCCOP(=O)(O)O)CCN" N68 InChI InChI 1.03 "InChI=1S/C6H16NO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-7H2,(H2,8,9,10)" N68 InChIKey InChI 1.03 XYVLZAYJHCECPN-UHFFFAOYSA-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 N68 "SYSTEMATIC NAME" ACDLabs 12.01 "6-aminohexyl dihydrogen phosphate" N68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-azanylhexyl 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 N68 "Create component" 2011-05-31 RCSB N68 "Modify descriptor" 2011-06-04 RCSB #