data_Q6P # _chem_comp.id Q6P _chem_comp.name "7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H26 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-25 _chem_comp.pdbx_modified_date 2019-11-29 _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 234.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q6P _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 6UFO _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 Q6P C10 C1 C 0 1 N N N -24.641 -40.331 36.038 -1.246 0.270 -0.002 C10 Q6P 1 Q6P C11 C2 C 0 1 N N N -25.875 -39.925 35.180 -2.505 -0.599 0.001 C11 Q6P 2 Q6P C13 C3 C 0 1 N N N -28.134 -40.673 34.400 -4.926 -0.539 -0.001 C13 Q6P 3 Q6P C14 C4 C 0 1 N N N -29.179 -39.541 34.618 -6.140 0.391 -0.006 C14 Q6P 4 Q6P C15 C5 C 0 1 N N N -30.557 -40.042 35.150 -7.422 -0.444 -0.003 C15 Q6P 5 Q6P C01 C6 C 0 1 N N N -16.852 -40.791 35.300 7.386 -0.617 0.007 C01 Q6P 6 Q6P C03 C7 C 0 1 N N N -18.714 -41.618 34.219 4.990 -0.685 0.006 C03 Q6P 7 Q6P C04 C8 C 0 1 N N N -19.899 -40.577 34.073 3.751 0.213 0.002 C04 Q6P 8 Q6P C07 C9 C 0 1 N N N -20.857 -41.025 35.195 2.491 -0.656 0.004 C07 Q6P 9 Q6P C08 C10 C 0 1 N N N -22.122 -40.141 35.310 1.252 0.241 -0.000 C08 Q6P 10 Q6P C09 C11 C 0 1 N N N -23.461 -40.920 35.220 -0.007 -0.628 0.002 C09 Q6P 11 Q6P N12 N1 N 0 1 N N N -27.105 -40.719 35.492 -3.695 0.263 -0.004 N12 Q6P 12 Q6P N16 N2 N 0 1 N N N -30.930 -39.393 36.431 -8.589 0.449 -0.008 N16 Q6P 13 Q6P O02 O1 O 0 1 N N N -18.097 -41.393 35.447 6.166 0.127 0.004 O02 Q6P 14 Q6P O05 O2 O 0 1 N N N -20.444 -40.670 32.802 3.759 1.042 1.165 O05 Q6P 15 Q6P O06 O3 O 0 1 N N N -19.473 -39.280 34.330 3.761 1.033 -1.168 O06 Q6P 16 Q6P H1 H1 H 0 1 N N N -24.281 -39.437 36.568 -1.238 0.896 -0.894 H1 Q6P 17 Q6P H2 H2 H 0 1 N N N -24.964 -41.086 36.770 -1.239 0.903 0.886 H2 Q6P 18 Q6P H3 H3 H 0 1 N N N -25.625 -40.072 34.119 -2.512 -1.232 -0.887 H3 Q6P 19 Q6P H4 H4 H 0 1 N N N -26.091 -38.862 35.362 -2.513 -1.225 0.893 H4 Q6P 20 Q6P H5 H5 H 0 1 N N N -28.660 -41.639 34.369 -4.950 -1.164 0.891 H5 Q6P 21 Q6P H6 H6 H 0 1 N N N -27.624 -40.503 33.441 -4.949 -1.171 -0.889 H6 Q6P 22 Q6P H7 H7 H 0 1 N N N -28.767 -38.826 35.345 -6.117 1.024 0.882 H7 Q6P 23 Q6P H8 H8 H 0 1 N N N -29.344 -39.033 33.656 -6.116 1.017 -0.898 H8 Q6P 24 Q6P H9 H9 H 0 1 N N N -31.330 -39.817 34.400 -7.446 -1.076 -0.891 H9 Q6P 25 Q6P H10 H10 H 0 1 N N N -30.503 -41.130 35.306 -7.447 -1.069 0.889 H10 Q6P 26 Q6P H11 H11 H 0 1 N N N -16.402 -40.632 36.291 8.231 0.071 0.005 H11 Q6P 27 Q6P H12 H12 H 0 1 N N N -16.199 -41.442 34.701 7.428 -1.242 0.900 H12 Q6P 28 Q6P H13 H13 H 0 1 N N N -16.971 -39.823 34.792 7.429 -1.249 -0.880 H13 Q6P 29 Q6P H14 H14 H 0 1 N N N -19.110 -42.643 34.182 4.982 -1.311 0.899 H14 Q6P 30 Q6P H15 H15 H 0 1 N N N -17.989 -41.476 33.404 4.983 -1.317 -0.881 H15 Q6P 31 Q6P H16 H16 H 0 1 N N N -21.171 -42.060 34.993 2.485 -1.289 -0.883 H16 Q6P 32 Q6P H17 H17 H 0 1 N N N -20.316 -40.986 36.152 2.484 -1.282 0.897 H17 Q6P 33 Q6P H18 H18 H 0 1 N N N -22.091 -39.621 36.279 1.259 0.874 0.887 H18 Q6P 34 Q6P H19 H19 H 0 1 N N N -22.099 -39.401 34.496 1.260 0.867 -0.892 H19 Q6P 35 Q6P H20 H20 H 0 1 N N N -23.764 -40.949 34.163 -0.015 -1.253 0.895 H20 Q6P 36 Q6P H21 H21 H 0 1 N N N -23.280 -41.944 35.578 -0.014 -1.260 -0.885 H21 Q6P 37 Q6P H22 H22 H 0 1 N N N -27.514 -40.355 36.329 -3.678 0.898 -0.787 H22 Q6P 38 Q6P H24 H24 H 0 1 N N N -31.816 -39.741 36.736 -9.448 -0.079 -0.006 H24 Q6P 39 Q6P H25 H25 H 0 1 N N N -30.236 -39.597 37.122 -8.556 1.090 0.771 H25 Q6P 40 Q6P H27 H27 H 0 1 N N N -21.155 -40.045 32.715 3.753 0.552 1.998 H27 Q6P 41 Q6P H28 H28 H 0 1 N N N -19.103 -39.235 35.204 3.756 0.536 -1.997 H28 Q6P 42 # # 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 Q6P O05 C04 SING N N 1 Q6P C04 C03 SING N N 2 Q6P C04 O06 SING N N 3 Q6P C04 C07 SING N N 4 Q6P C03 O02 SING N N 5 Q6P C13 C14 SING N N 6 Q6P C13 N12 SING N N 7 Q6P C14 C15 SING N N 8 Q6P C15 N16 SING N N 9 Q6P C11 N12 SING N N 10 Q6P C11 C10 SING N N 11 Q6P C07 C08 SING N N 12 Q6P C09 C08 SING N N 13 Q6P C09 C10 SING N N 14 Q6P C01 O02 SING N N 15 Q6P C10 H1 SING N N 16 Q6P C10 H2 SING N N 17 Q6P C11 H3 SING N N 18 Q6P C11 H4 SING N N 19 Q6P C13 H5 SING N N 20 Q6P C13 H6 SING N N 21 Q6P C14 H7 SING N N 22 Q6P C14 H8 SING N N 23 Q6P C15 H9 SING N N 24 Q6P C15 H10 SING N N 25 Q6P C01 H11 SING N N 26 Q6P C01 H12 SING N N 27 Q6P C01 H13 SING N N 28 Q6P C03 H14 SING N N 29 Q6P C03 H15 SING N N 30 Q6P C07 H16 SING N N 31 Q6P C07 H17 SING N N 32 Q6P C08 H18 SING N N 33 Q6P C08 H19 SING N N 34 Q6P C09 H20 SING N N 35 Q6P C09 H21 SING N N 36 Q6P N12 H22 SING N N 37 Q6P N16 H24 SING N N 38 Q6P N16 H25 SING N N 39 Q6P O05 H27 SING N N 40 Q6P O06 H28 SING N N 41 # # 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 Q6P SMILES ACDLabs 12.01 "C(CNCCCN)CCCC(COC)(O)O" Q6P InChI InChI 1.03 "InChI=1S/C11H26N2O3/c1-16-10-11(14,15)6-3-2-4-8-13-9-5-7-12/h13-15H,2-10,12H2,1H3" Q6P InChIKey InChI 1.03 ATZSVPANUKMESL-UHFFFAOYSA-N Q6P SMILES_CANONICAL CACTVS 3.385 "COCC(O)(O)CCCCCNCCCN" Q6P SMILES CACTVS 3.385 "COCC(O)(O)CCCCCNCCCN" Q6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCC(CCCCCNCCCN)(O)O" Q6P SMILES "OpenEye OEToolkits" 2.0.7 "COCC(CCCCCNCCCN)(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 Q6P "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol" Q6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-(3-azanylpropylamino)-1-methoxy-heptane-2,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q6P "Create component" 2019-09-25 RCSB Q6P "Initial release" 2019-12-04 RCSB ##