data_6MS # _chem_comp.id 6MS _chem_comp.name "[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N5 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 9-[7-(phosphonoheptyl]guanine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 315.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5JSQ _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 6MS C12 C1 C 0 1 N N N 40.826 22.828 40.916 1.272 1.111 -1.149 C12 6MS 1 6MS P18 P1 P 0 1 N N N 40.650 30.202 39.745 -6.225 -0.290 0.147 P18 6MS 2 6MS O01 O1 O 0 1 N N N 42.807 21.508 46.395 6.716 0.388 1.088 O01 6MS 3 6MS C02 C2 C 0 1 N N N 41.969 21.548 45.523 5.703 -0.071 0.589 C02 6MS 4 6MS N03 N1 N 0 1 N N N 40.735 20.977 45.789 5.588 -1.396 0.352 N03 6MS 5 6MS C04 C3 C 0 1 N N N 39.698 20.971 44.834 4.451 -1.899 -0.207 C04 6MS 6 6MS N05 N2 N 0 1 N N N 38.516 20.373 45.220 4.362 -3.250 -0.436 N05 6MS 7 6MS N06 N3 N 0 1 N N N 39.875 21.523 43.530 3.437 -1.129 -0.532 N06 6MS 8 6MS C07 C4 C 0 1 Y N N 41.155 22.085 43.232 3.479 0.193 -0.327 C07 6MS 9 6MS C08 C5 C 0 1 Y N N 42.193 22.129 44.159 4.618 0.769 0.248 C08 6MS 10 6MS N09 N4 N 0 1 Y N N 43.253 22.761 43.566 4.391 2.103 0.339 N09 6MS 11 6MS C10 C6 C 0 1 Y N N 42.878 23.078 42.324 3.211 2.372 -0.136 C10 6MS 12 6MS N11 N5 N 0 1 Y N N 41.632 22.679 42.115 2.607 1.222 -0.555 N11 6MS 13 6MS C13 C7 C 0 1 N N N 39.826 24.007 41.137 0.256 0.768 -0.058 C13 6MS 14 6MS C14 C8 C 0 1 N N N 39.962 25.076 40.029 -1.138 0.651 -0.677 C14 6MS 15 6MS C15 C9 C 0 1 N N N 39.194 26.369 40.347 -2.154 0.308 0.414 C15 6MS 16 6MS C16 C10 C 0 1 N N N 40.089 27.571 40.010 -3.548 0.192 -0.206 C16 6MS 17 6MS C17 C11 C 0 1 N N N 39.444 28.917 40.203 -4.564 -0.152 0.885 C17 6MS 18 6MS O19 O2 O 0 1 N N N 41.797 30.174 40.729 -6.681 1.145 -0.422 O19 6MS 19 6MS O20 O3 O 0 1 N N N 41.156 29.917 38.352 -6.193 -1.272 -0.960 O20 6MS 20 6MS O21 O4 O 0 1 N N N 40.005 31.570 39.740 -7.272 -0.779 1.268 O21 6MS 21 6MS H1 H1 H 0 1 N N N 40.269 21.899 40.725 1.000 2.060 -1.612 H1 6MS 22 6MS H2 H2 H 0 1 N N N 41.476 23.049 40.056 1.274 0.325 -1.904 H2 6MS 23 6MS H3 H3 H 0 1 N N N 37.751 20.317 44.578 5.101 -3.831 -0.200 H3 6MS 24 6MS H4 H4 H 0 1 N N N 38.424 19.996 46.142 3.559 -3.622 -0.833 H4 6MS 25 6MS H6 H6 H 0 1 N N N 43.498 23.584 41.599 2.772 3.358 -0.186 H6 6MS 26 6MS H7 H7 H 0 1 N N N 40.032 24.473 42.112 0.527 -0.181 0.406 H7 6MS 27 6MS H8 H8 H 0 1 N N N 38.799 23.612 41.129 0.254 1.554 0.697 H8 6MS 28 6MS H9 H9 H 0 1 N N N 39.572 24.659 39.089 -1.410 1.600 -1.141 H9 6MS 29 6MS H10 H10 H 0 1 N N N 41.027 25.322 39.907 -1.136 -0.135 -1.432 H10 6MS 30 6MS H11 H11 H 0 1 N N N 38.932 26.391 41.415 -1.883 -0.640 0.878 H11 6MS 31 6MS H12 H12 H 0 1 N N N 38.275 26.411 39.744 -2.157 1.094 1.169 H12 6MS 32 6MS H13 H13 H 0 1 N N N 40.393 27.486 38.956 -3.820 1.140 -0.669 H13 6MS 33 6MS H14 H14 H 0 1 N N N 40.980 27.524 40.653 -3.546 -0.594 -0.961 H14 6MS 34 6MS H15 H15 H 0 1 N N N 39.151 29.041 41.256 -4.567 0.634 1.640 H15 6MS 35 6MS H16 H16 H 0 1 N N N 38.554 28.998 39.562 -4.293 -1.100 1.349 H16 6MS 36 6MS H17 H17 H 0 1 N N N 42.605 29.982 40.268 -6.724 1.839 0.250 H17 6MS 37 6MS H18 H18 H 0 1 N N N 40.061 31.944 38.868 -8.178 -0.875 0.945 H18 6MS 38 6MS H5 H5 H 0 1 N N N 40.576 20.558 46.683 6.318 -1.993 0.581 H5 6MS 39 # # 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 6MS O20 P18 DOUB N N 1 6MS O21 P18 SING N N 2 6MS P18 C17 SING N N 3 6MS P18 O19 SING N N 4 6MS C16 C17 SING N N 5 6MS C16 C15 SING N N 6 6MS C14 C15 SING N N 7 6MS C14 C13 SING N N 8 6MS C12 C13 SING N N 9 6MS C12 N11 SING N N 10 6MS N11 C10 SING Y N 11 6MS N11 C07 SING Y N 12 6MS C10 N09 DOUB Y N 13 6MS C07 N06 SING N N 14 6MS C07 C08 DOUB Y N 15 6MS N06 C04 DOUB N N 16 6MS N09 C08 SING Y N 17 6MS C08 C02 SING N N 18 6MS C04 N05 SING N N 19 6MS C04 N03 SING N N 20 6MS C02 N03 SING N N 21 6MS C02 O01 DOUB N N 22 6MS C12 H1 SING N N 23 6MS C12 H2 SING N N 24 6MS N05 H3 SING N N 25 6MS N05 H4 SING N N 26 6MS C10 H6 SING N N 27 6MS C13 H7 SING N N 28 6MS C13 H8 SING N N 29 6MS C14 H9 SING N N 30 6MS C14 H10 SING N N 31 6MS C15 H11 SING N N 32 6MS C15 H12 SING N N 33 6MS C16 H13 SING N N 34 6MS C16 H14 SING N N 35 6MS C17 H15 SING N N 36 6MS C17 H16 SING N N 37 6MS O19 H17 SING N N 38 6MS O21 H18 SING N N 39 6MS N03 H5 SING N N 40 # # 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 6MS SMILES ACDLabs 12.01 "C(CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N" 6MS InChI InChI 1.03 "InChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)" 6MS InChIKey InChI 1.03 CULYTKHWSUTBGY-UHFFFAOYSA-N 6MS SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1" 6MS SMILES CACTVS 3.385 "NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1" 6MS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N" 6MS SMILES "OpenEye OEToolkits" 2.0.4 "c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)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 6MS "SYSTEMATIC NAME" ACDLabs 12.01 "[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid" 6MS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)hexylphosphonic 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 6MS "Create component" 2016-05-09 RCSB 6MS "Other modification" 2016-05-11 RCSB 6MS "Initial release" 2016-11-09 RCSB 6MS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6MS _pdbx_chem_comp_synonyms.name 9-[7-(phosphonoheptyl]guanine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##