data_BNW # _chem_comp.id BNW _chem_comp.name ;UDP-N-acetyl-muramic acid-4'phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H32 N3 O22 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-11 _chem_comp.pdbx_modified_date 2018-04-27 _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 759.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNW _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 6EPI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BNW P P1 P 0 1 N N N 29.741 30.833 8.090 5.001 -3.487 1.327 P BNW 1 BNW O1 O1 O 0 1 N N N 25.804 27.787 4.671 2.153 1.713 0.488 O1 BNW 2 BNW O3 O2 O 0 1 N N N 29.193 30.481 4.169 4.717 -1.064 -1.386 O3 BNW 3 BNW O4 O3 O 0 1 N N N 29.057 29.821 7.040 3.945 -2.298 1.076 O4 BNW 4 BNW C1 C1 C 0 1 N N R 25.713 29.193 4.626 3.562 1.843 0.692 C1 BNW 5 BNW C2 C2 C 0 1 N N R 26.946 29.750 3.897 4.309 1.121 -0.433 C2 BNW 6 BNW C3 C3 C 0 1 N N R 28.192 29.656 4.780 3.967 -0.371 -0.386 C3 BNW 7 BNW C4 C4 C 0 1 N N S 27.944 30.141 6.203 4.326 -0.923 0.997 C4 BNW 8 BNW C5 C5 C 0 1 N N R 26.700 29.481 6.792 3.579 -0.122 2.067 C5 BNW 9 BNW C6 C6 C 0 1 N N N 26.315 30.030 8.150 3.978 -0.628 3.454 C6 BNW 10 BNW O5 O4 O 0 1 N N N 25.575 29.722 5.933 3.917 1.261 1.948 O5 BNW 11 BNW O6 O5 O 0 1 N N N 26.041 31.422 8.061 3.195 0.038 4.447 O6 BNW 12 BNW N2 N1 N 0 1 N N N 27.191 29.124 2.613 3.901 1.676 -1.726 N2 BNW 13 BNW C7 C7 C 0 1 N N N 26.496 29.250 1.458 4.533 2.757 -2.225 C7 BNW 14 BNW O7 O6 O 0 1 N N N 26.740 28.546 0.485 5.440 3.270 -1.603 O7 BNW 15 BNW C8 C8 C 0 1 N N N 25.418 30.299 1.417 4.114 3.328 -3.555 C8 BNW 16 BNW PA P2 P 0 1 N N N 23.445 26.413 1.746 -1.862 2.748 1.202 PA BNW 17 BNW PB P3 P 0 1 N N N 24.559 26.920 4.350 1.092 2.824 0.971 PB BNW 18 BNW O1A O7 O 0 1 N N N 24.282 25.842 0.637 -1.975 4.221 1.118 O1A BNW 19 BNW O1B O8 O 0 1 N N N 24.899 25.455 4.713 1.268 3.079 2.418 O1B BNW 20 BNW C1D C9 C 0 1 N N R 19.868 22.890 0.952 -6.271 -0.435 -0.984 C1D BNW 21 BNW C1E C10 C 0 1 N N N 31.006 29.027 3.320 4.930 -1.388 -3.753 C1E BNW 22 BNW O1E O9 O 0 1 N N N 30.072 28.640 2.489 6.122 -1.308 -3.569 O1E BNW 23 BNW N1U N2 N 0 1 N N N 20.831 22.470 -0.108 -6.656 -1.704 -0.362 N1U BNW 24 BNW O2A O10 O 0 1 N N N 22.563 27.582 1.235 -2.072 2.279 2.728 O2A BNW 25 BNW O2B O11 O 0 1 N N N 23.340 27.408 5.079 1.334 4.189 0.152 O2B BNW 26 BNW C2D C11 C 0 1 N N R 19.987 22.100 2.266 -7.405 0.604 -0.833 C2D BNW 27 BNW O2D O12 O 0 1 N N N 18.724 21.837 2.834 -8.184 0.671 -2.029 O2D BNW 28 BNW C2E C12 C 0 1 N N R 30.560 30.072 4.333 3.982 -1.331 -2.582 C2E BNW 29 BNW O2E O13 O 0 1 N N N 32.143 28.597 3.326 4.451 -1.528 -4.998 O2E BNW 30 BNW C2U C13 C 0 1 N N N 20.429 21.498 -1.017 -6.752 -2.814 -1.117 C2U BNW 31 BNW O2U O14 O 0 1 N N N 19.322 20.983 -0.992 -6.517 -2.751 -2.308 O2U BNW 32 BNW O3A O15 O 0 1 N N N 24.366 27.020 2.822 -0.403 2.292 0.697 O3A BNW 33 BNW C3D C14 C 0 1 N N S 20.860 23.030 3.116 -6.662 1.938 -0.595 C3D BNW 34 BNW O3D O16 O 0 1 N N N 20.645 22.839 4.505 -6.961 2.869 -1.637 O3D BNW 35 BNW C3E C15 C 0 1 N N N 31.418 31.317 4.189 3.257 -2.672 -2.448 C3E BNW 36 BNW N3U N3 N 0 1 N N N 21.373 21.153 -1.960 -7.104 -3.993 -0.571 N3U BNW 37 BNW C4D C16 C 0 1 N N R 20.343 24.382 2.678 -5.168 1.547 -0.630 C4D BNW 38 BNW O4D O17 O 0 1 N N N 20.117 24.244 1.267 -5.145 0.144 -0.289 O4D BNW 39 BNW C4U C17 C 0 1 N N N 22.656 21.661 -2.092 -7.367 -4.080 0.748 C4U BNW 40 BNW O4U O18 O 0 1 N N N 23.390 21.245 -3.012 -7.686 -5.147 1.243 O4U BNW 41 BNW C5D C18 C 0 1 N N N 21.247 25.559 2.938 -4.381 2.359 0.401 C5D BNW 42 BNW O5D O19 O 0 1 N N N 22.552 25.292 2.385 -2.988 2.069 0.273 O5D BNW 43 BNW C5U C19 C 0 1 N N N 23.003 22.653 -1.119 -7.270 -2.920 1.554 C5U BNW 44 BNW C6U C20 C 0 1 N N N 22.088 23.018 -0.172 -6.910 -1.751 0.982 C6U BNW 45 BNW O1P O20 O 0 1 N N N 28.887 32.073 8.160 4.211 -4.881 1.488 O1P BNW 46 BNW O2P O21 O 0 1 N N N 29.717 30.041 9.368 6.009 -3.583 0.075 O2P BNW 47 BNW O3P O22 O 0 1 N N N 31.124 31.039 7.531 5.772 -3.211 2.560 O3P BNW 48 BNW H1 H1 H 0 1 N N N 24.829 29.474 4.035 3.834 2.898 0.690 H1 BNW 49 BNW H2 H2 H 0 1 N N N 26.757 30.819 3.722 5.382 1.254 -0.301 H2 BNW 50 BNW H3 H3 H 0 1 N N N 28.529 28.609 4.812 2.902 -0.508 -0.569 H3 BNW 51 BNW H4 H4 H 0 1 N N N 27.789 31.230 6.183 5.400 -0.832 1.158 H4 BNW 52 BNW H5 H5 H 0 1 N N N 26.881 28.400 6.882 2.505 -0.247 1.929 H5 BNW 53 BNW H6 H6 H 0 1 N N N 25.418 29.506 8.512 3.803 -1.702 3.514 H6 BNW 54 BNW H7 H7 H 0 1 N N N 27.144 29.868 8.855 5.035 -0.422 3.626 H7 BNW 55 BNW H8 H8 H 0 1 N N N 25.801 31.753 8.918 3.395 -0.234 5.353 H8 BNW 56 BNW H9 H9 H 0 1 N N N 27.983 28.515 2.575 3.176 1.266 -2.223 H9 BNW 57 BNW H10 H10 H 0 1 N N N 24.943 30.299 0.425 3.340 4.079 -3.400 H10 BNW 58 BNW H11 H11 H 0 1 N N N 24.662 30.078 2.185 4.975 3.788 -4.040 H11 BNW 59 BNW H12 H12 H 0 1 N N N 25.861 31.287 1.611 3.725 2.530 -4.187 H12 BNW 60 BNW H13 H13 H 0 1 N N N 18.843 22.774 0.570 -6.031 -0.585 -2.036 H13 BNW 61 BNW H14 H14 H 0 1 N N N 22.721 27.717 0.308 -2.011 1.323 2.858 H14 BNW 62 BNW H15 H15 H 0 1 N N N 23.003 26.714 5.634 1.235 4.096 -0.805 H15 BNW 63 BNW H16 H16 H 0 1 N N N 20.534 21.165 2.076 -8.036 0.358 0.020 H16 BNW 64 BNW H17 H17 H 0 1 N N N 18.835 21.349 3.642 -8.910 1.308 -1.990 H17 BNW 65 BNW H18 H18 H 0 1 N N N 30.705 29.662 5.344 3.252 -0.539 -2.745 H18 BNW 66 BNW H19 H19 H 0 1 N N N 32.239 27.946 2.641 5.098 -1.559 -5.717 H19 BNW 67 BNW H20 H20 H 0 1 N N N 21.919 22.914 2.843 -6.928 2.354 0.376 H20 BNW 68 BNW H21 H21 H 0 1 N N N 21.202 23.431 4.996 -7.897 3.103 -1.699 H21 BNW 69 BNW H22 H22 H 0 1 N N N 31.095 32.072 4.921 3.979 -3.452 -2.206 H22 BNW 70 BNW H23 H23 H 0 1 N N N 32.472 31.059 4.369 2.515 -2.606 -1.653 H23 BNW 71 BNW H24 H24 H 0 1 N N N 31.308 31.722 3.172 2.763 -2.914 -3.388 H24 BNW 72 BNW H25 H25 H 0 1 N N N 21.101 20.457 -2.625 -7.169 -4.784 -1.130 H25 BNW 73 BNW H26 H26 H 0 1 N N N 19.383 24.564 3.183 -4.758 1.703 -1.628 H26 BNW 74 BNW H27 H27 H 0 1 N N N 21.334 25.722 4.022 -4.548 3.423 0.230 H27 BNW 75 BNW H28 H28 H 0 1 N N N 20.825 26.458 2.465 -4.717 2.096 1.404 H28 BNW 76 BNW H29 H29 H 0 1 N N N 23.982 23.110 -1.134 -7.477 -2.970 2.613 H29 BNW 77 BNW H30 H30 H 0 1 N N N 22.365 23.767 0.555 -6.830 -0.856 1.581 H30 BNW 78 BNW H31 H31 H 0 1 N N N 29.378 32.815 7.827 4.786 -5.643 1.642 H31 BNW 79 BNW H32 H32 H 0 1 N N N 30.604 29.801 9.609 5.582 -3.842 -0.754 H32 BNW 80 # 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 BNW O4U C4U DOUB N N 1 BNW C4U N3U SING N N 2 BNW C4U C5U SING N N 3 BNW N3U C2U SING N N 4 BNW C5U C6U DOUB N N 5 BNW C2U O2U DOUB N N 6 BNW C2U N1U SING N N 7 BNW C6U N1U SING N N 8 BNW N1U C1D SING N N 9 BNW O7 C7 DOUB N N 10 BNW O1A PA DOUB N N 11 BNW C1D O4D SING N N 12 BNW C1D C2D SING N N 13 BNW O2A PA SING N N 14 BNW O4D C4D SING N N 15 BNW C8 C7 SING N N 16 BNW C7 N2 SING N N 17 BNW PA O5D SING N N 18 BNW PA O3A SING N N 19 BNW C2D O2D SING N N 20 BNW C2D C3D SING N N 21 BNW O5D C5D SING N N 22 BNW O1E C1E DOUB N N 23 BNW N2 C2 SING N N 24 BNW C4D C5D SING N N 25 BNW C4D C3D SING N N 26 BNW O3A PB SING N N 27 BNW C3D O3D SING N N 28 BNW C1E O2E SING N N 29 BNW C1E C2E SING N N 30 BNW C2 C1 SING N N 31 BNW C2 C3 SING N N 32 BNW O3 C2E SING N N 33 BNW O3 C3 SING N N 34 BNW C3E C2E SING N N 35 BNW PB O1 SING N N 36 BNW PB O1B DOUB N N 37 BNW PB O2B SING N N 38 BNW C1 O1 SING N N 39 BNW C1 O5 SING N N 40 BNW C3 C4 SING N N 41 BNW O5 C5 SING N N 42 BNW C4 C5 SING N N 43 BNW C4 O4 SING N N 44 BNW C5 C6 SING N N 45 BNW O4 P SING N N 46 BNW O3P P DOUB N N 47 BNW O6 C6 SING N N 48 BNW P O1P SING N N 49 BNW P O2P SING N N 50 BNW C1 H1 SING N N 51 BNW C2 H2 SING N N 52 BNW C3 H3 SING N N 53 BNW C4 H4 SING N N 54 BNW C5 H5 SING N N 55 BNW C6 H6 SING N N 56 BNW C6 H7 SING N N 57 BNW O6 H8 SING N N 58 BNW N2 H9 SING N N 59 BNW C8 H10 SING N N 60 BNW C8 H11 SING N N 61 BNW C8 H12 SING N N 62 BNW C1D H13 SING N N 63 BNW O2A H14 SING N N 64 BNW O2B H15 SING N N 65 BNW C2D H16 SING N N 66 BNW O2D H17 SING N N 67 BNW C2E H18 SING N N 68 BNW O2E H19 SING N N 69 BNW C3D H20 SING N N 70 BNW O3D H21 SING N N 71 BNW C3E H22 SING N N 72 BNW C3E H23 SING N N 73 BNW C3E H24 SING N N 74 BNW N3U H25 SING N N 75 BNW C4D H26 SING N N 76 BNW C5D H27 SING N N 77 BNW C5D H28 SING N N 78 BNW C5U H29 SING N N 79 BNW C6U H30 SING N N 80 BNW O1P H31 SING N N 81 BNW O2P H32 SING N N 82 # 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 BNW InChI InChI 1.03 ;InChI=1S/C20H32N3O22P3/c1-7(18(29)30)40-16-12(21-8(2)25)19(42-9(5-24)15(16)43-46(32,33)34)44-48(37,38)45-47(35,36)39-6-10-13(27)14(28)17(41-10)23-4-3-11(26)22-20(23)31/h3-4,7,9-10,12-17,19,24,27-28H,5-6H2,1-2H3,(H,21,25)(H,29,30)(H,35,36)(H,37,38)(H,22,26,31)(H2,32,33,34)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 ; BNW InChIKey InChI 1.03 YABLFTRLTDPKPE-MQTLHLSBSA-N BNW SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O" BNW SMILES CACTVS 3.385 "C[CH](O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O" BNW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C" BNW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)OC1C(C(OC(C1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C" # 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 BNW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-phosphonooxy-oxan-4-yl]oxypropanoic 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 BNW "Create component" 2017-10-11 EBI BNW "Initial release" 2018-05-02 RCSB #