data_6W5 # _chem_comp.id 6W5 _chem_comp.name "[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2018-01-19 _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 395.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6W5 _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 5KOF _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 6W5 C13 C1 C 0 1 N N N -5.303 10.113 29.285 -3.697 0.657 0.125 C13 6W5 1 6W5 C26 C2 C 0 1 N N N -1.361 2.502 24.875 11.531 -1.290 0.377 C26 6W5 2 6W5 C01 C3 C 0 1 N N N -1.524 3.067 26.055 10.435 -0.615 0.714 C01 6W5 3 6W5 C02 C4 C 0 1 N N N -0.877 2.423 27.280 9.152 -0.925 0.065 C02 6W5 4 6W5 N03 N1 N 0 1 N N N -1.720 1.939 28.367 8.042 -0.242 0.407 N03 6W5 5 6W5 C04 C5 C 0 1 N N N -1.136 1.313 29.545 6.764 -0.551 -0.239 C04 6W5 6 6W5 C05 C6 C 0 1 N N N -0.424 2.338 30.431 5.673 0.362 0.325 C05 6W5 7 6W5 N06 N2 N 0 1 N N N -1.398 3.202 31.065 4.395 0.053 -0.321 N06 6W5 8 6W5 C07 C7 C 0 1 N N N -1.249 4.642 30.960 3.285 0.737 0.021 C07 6W5 9 6W5 C08 C8 C 0 1 N N N -2.274 5.556 31.628 1.970 0.419 -0.644 C08 6W5 10 6W5 C09 C9 C 0 1 N N N -3.380 5.942 30.643 0.880 1.332 -0.080 C09 6W5 11 6W5 N10 N3 N 0 1 N N N -3.283 7.340 30.291 -0.398 1.023 -0.726 N10 6W5 12 6W5 C11 C10 C 0 1 N N N -4.360 8.236 30.650 -1.509 1.707 -0.384 C11 6W5 13 6W5 C12 C11 C 0 1 N N S -4.233 9.707 30.296 -2.843 1.313 -0.963 C12 6W5 14 6W5 C14 C12 C 0 1 N N N -6.613 10.374 29.998 -4.991 0.124 -0.495 C14 6W5 15 6W5 O15 O1 O 0 1 N N N -6.549 11.436 30.924 -5.788 -0.488 0.521 O15 6W5 16 6W5 P16 P1 P 0 1 N N N -7.597 11.394 32.202 -7.222 -1.158 0.225 P16 6W5 17 6W5 O17 O2 O 0 1 N N N -7.805 10.100 32.764 -8.102 -0.168 -0.435 O17 6W5 18 6W5 C18 C13 C 0 1 N N N -5.472 9.018 28.211 -2.919 -0.500 0.755 C18 6W5 19 6W5 C19 C14 C 0 1 N N N -4.883 11.423 28.629 -4.035 1.691 1.201 C19 6W5 20 6W5 O20 O3 O 0 1 N N N -7.680 12.504 33.160 -7.030 -2.433 -0.739 O20 6W5 21 6W5 O22 O4 O 0 1 N N N -2.982 9.920 29.704 -2.645 0.389 -2.034 O22 6W5 22 6W5 O23 O5 O 0 1 N N N -5.302 7.833 31.239 -1.434 2.638 0.388 O23 6W5 23 6W5 O24 O6 O 0 1 N N N -0.341 5.105 30.358 3.344 1.607 0.863 O24 6W5 24 6W5 O25 O7 O 0 1 N N N 0.302 2.321 27.341 9.093 -1.798 -0.779 O25 6W5 25 6W5 O1 O8 O 0 1 N Y N -9.013 11.268 31.315 -7.890 -1.630 1.612 O1 6W5 26 6W5 H1 H1 H 0 1 N N N -0.777 1.598 24.785 11.478 -2.065 -0.373 H1 6W5 27 6W5 H2 H2 H 0 1 N N N -1.811 2.943 23.998 12.473 -1.062 0.854 H2 6W5 28 6W5 H3 H3 H 0 1 N N N -2.106 3.971 26.154 10.488 0.160 1.464 H3 6W5 29 6W5 H4 H4 H 0 1 N N N -2.713 2.038 28.303 8.089 0.454 1.081 H4 6W5 30 6W5 H5 H5 H 0 1 N N N -1.936 0.832 30.127 6.852 -0.390 -1.314 H5 6W5 31 6W5 H6 H6 H 0 1 N N N -0.409 0.553 29.222 6.502 -1.591 -0.048 H6 6W5 32 6W5 H7 H7 H 0 1 N N N 0.155 1.812 31.204 5.585 0.201 1.400 H7 6W5 33 6W5 H8 H8 H 0 1 N N N 0.255 2.945 29.814 5.935 1.403 0.134 H8 6W5 34 6W5 H9 H9 H 0 1 N N N -2.166 2.810 31.571 4.348 -0.643 -0.995 H9 6W5 35 6W5 H10 H10 H 0 1 N N N -1.769 6.468 31.979 2.058 0.580 -1.719 H10 6W5 36 6W5 H11 H11 H 0 1 N N N -2.721 5.031 32.485 1.708 -0.621 -0.453 H11 6W5 37 6W5 H12 H12 H 0 1 N N N -4.359 5.753 31.107 0.792 1.171 0.995 H12 6W5 38 6W5 H13 H13 H 0 1 N N N -3.282 5.332 29.733 1.141 2.372 -0.271 H13 6W5 39 6W5 H14 H14 H 0 1 N N N -2.480 7.684 29.804 -0.446 0.327 -1.400 H14 6W5 40 6W5 H15 H15 H 0 1 N N N -4.347 10.312 31.207 -3.353 2.201 -1.338 H15 6W5 41 6W5 H16 H16 H 0 1 N N N -7.377 10.615 29.244 -5.545 0.949 -0.943 H16 6W5 42 6W5 H17 H17 H 0 1 N N N -6.904 9.460 30.536 -4.750 -0.612 -1.261 H17 6W5 43 6W5 H18 H18 H 0 1 N N N -5.775 8.076 28.692 -2.679 -1.236 -0.012 H18 6W5 44 6W5 H19 H19 H 0 1 N N N -6.244 9.327 27.491 -1.997 -0.121 1.196 H19 6W5 45 6W5 H20 H20 H 0 1 N N N -4.517 8.870 27.685 -3.527 -0.967 1.529 H20 6W5 46 6W5 H21 H21 H 0 1 N N N -4.765 12.198 29.400 -4.706 1.245 1.935 H21 6W5 47 6W5 H22 H22 H 0 1 N N N -3.927 11.280 28.103 -3.118 2.013 1.696 H22 6W5 48 6W5 H23 H23 H 0 1 N N N -5.654 11.736 27.910 -4.520 2.551 0.739 H23 6W5 49 6W5 H24 H24 H 0 1 N N N -7.865 12.162 34.027 -6.463 -3.124 -0.370 H24 6W5 50 6W5 H25 H25 H 0 1 N N N -2.296 9.674 30.314 -2.196 -0.427 -1.772 H25 6W5 51 6W5 H26 H26 H 0 1 N N N -9.425 10.430 31.492 -8.758 -2.043 1.510 H26 6W5 52 # 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 6W5 C26 C01 DOUB N N 1 6W5 C01 C02 SING N N 2 6W5 C02 O25 DOUB N N 3 6W5 C02 N03 SING N N 4 6W5 C18 C13 SING N N 5 6W5 N03 C04 SING N N 6 6W5 C19 C13 SING N N 7 6W5 C13 C14 SING N N 8 6W5 C13 C12 SING N N 9 6W5 C04 C05 SING N N 10 6W5 O22 C12 SING N N 11 6W5 C14 O15 SING N N 12 6W5 N10 C09 SING N N 13 6W5 N10 C11 SING N N 14 6W5 C12 C11 SING N N 15 6W5 O24 C07 DOUB N N 16 6W5 C05 N06 SING N N 17 6W5 C09 C08 SING N N 18 6W5 C11 O23 DOUB N N 19 6W5 O15 P16 SING N N 20 6W5 C07 N06 SING N N 21 6W5 C07 C08 SING N N 22 6W5 P16 O17 DOUB N N 23 6W5 P16 O20 SING N N 24 6W5 P16 O1 SING N N 25 6W5 C26 H1 SING N N 26 6W5 C26 H2 SING N N 27 6W5 C01 H3 SING N N 28 6W5 N03 H4 SING N N 29 6W5 C04 H5 SING N N 30 6W5 C04 H6 SING N N 31 6W5 C05 H7 SING N N 32 6W5 C05 H8 SING N N 33 6W5 N06 H9 SING N N 34 6W5 C08 H10 SING N N 35 6W5 C08 H11 SING N N 36 6W5 C09 H12 SING N N 37 6W5 C09 H13 SING N N 38 6W5 N10 H14 SING N N 39 6W5 C12 H15 SING N N 40 6W5 C14 H16 SING N N 41 6W5 C14 H17 SING N N 42 6W5 C18 H18 SING N N 43 6W5 C18 H19 SING N N 44 6W5 C18 H20 SING N N 45 6W5 C19 H21 SING N N 46 6W5 C19 H22 SING N N 47 6W5 C19 H23 SING N N 48 6W5 O20 H24 SING N N 49 6W5 O22 H25 SING N N 50 6W5 O1 H26 SING N N 51 # 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 6W5 InChI InChI 1.03 "InChI=1S/C14H26N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h4,12,20H,1,5-9H2,2-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m1/s1" 6W5 InChIKey InChI 1.03 BHBIKTJIKWGGMD-GFCCVEGCSA-N 6W5 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)C=C" 6W5 SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)C=C" 6W5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCNC(=O)C=C)O" 6W5 SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)C=C)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 6W5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] 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 6W5 "Create component" 2016-07-08 RCSB 6W5 "Initial release" 2018-01-24 RCSB #