data_UML # _chem_comp.id UML _chem_comp.name ;Uridine 5'Diphospho N-acetyl muramoyl-L-Alanyl-D-Glutamyl-L-Lysine ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H55 N7 O24 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-09 _chem_comp.pdbx_modified_date 2014-09-05 _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 1007.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UML _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 4C12 _chem_comp.pdbx_subcomponent_list "UDP MUB ALA DGL LYS" _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 UML N1 N1 N 0 1 N N N 100.579 20.808 16.022 8.531 -4.125 -0.779 N1 UDP 1 UML C2 C2 C 0 1 N N N 101.044 19.703 15.272 9.364 -3.141 -1.162 C2 UDP 2 UML N3 N3 N 0 1 N N N 102.257 19.732 14.678 9.939 -3.156 -2.379 N3 UDP 3 UML C4 C4 C 0 1 N N N 103.103 20.774 14.833 9.685 -4.165 -3.238 C4 UDP 4 UML C5 C5 C 0 1 N N N 102.747 21.893 15.612 8.810 -5.206 -2.847 C5 UDP 5 UML C6 C6 C 0 1 N N N 101.494 21.885 16.251 8.248 -5.166 -1.620 C6 UDP 6 UML O2 O2 O 0 1 N N N 100.305 18.720 15.056 9.602 -2.225 -0.399 O2 UDP 7 UML O4 O4 O 0 1 N N N 104.227 20.722 14.262 10.204 -4.179 -4.340 O4 UDP 8 UML "C1'A" "C1'A" C 0 0 N N R 99.473 20.583 17.028 7.925 -4.084 0.555 "C1'" UDP 9 UML "C2'A" "C2'A" C 0 0 N N R 99.763 20.806 18.513 9.017 -4.157 1.652 "C2'" UDP 10 UML "O2'" "O2'" O 0 1 N N N 100.161 19.573 19.081 9.349 -5.514 1.953 "O2'" UDP 11 UML "C3'A" "C3'A" C 0 0 N N S 98.398 21.257 19.009 8.313 -3.481 2.855 "C3'" UDP 12 UML "C4'A" "C4'A" C 0 0 N N R 97.802 22.024 17.846 7.188 -2.646 2.213 "C4'" UDP 13 UML "O4'A" "O4'A" O 0 0 N N N 98.554 21.624 16.697 7.293 -2.807 0.787 "O4'" UDP 14 UML "O3'A" "O3'A" O 0 0 N N N 97.530 20.130 19.202 7.766 -4.467 3.733 "O3'" UDP 15 UML "C5'A" "C5'A" C 0 0 N N N 97.894 23.532 18.033 7.358 -1.171 2.585 "C5'" UDP 16 UML "O5'A" "O5'A" O 0 0 N N N 99.289 23.852 18.119 6.248 -0.423 2.084 "O5'" UDP 17 UML PA PA P 0 1 N N N 99.756 25.318 18.502 6.097 1.166 2.293 PA UDP 18 UML O1A O1A O 0 1 N N N 98.810 26.369 17.990 7.307 1.848 1.781 O1A UDP 19 UML O2A O2A O 0 1 N N N 101.264 25.337 18.288 5.923 1.488 3.861 O2A UDP 20 UML O3A O3A O 0 1 N N N 99.584 25.302 20.134 4.804 1.692 1.490 O3A UDP 21 UML PB PB P 0 1 N N N 98.911 26.527 20.880 4.331 3.134 0.953 PB UDP 22 UML O1B O1B O 0 1 N N N 97.404 26.497 20.686 5.471 3.816 0.301 O1B UDP 23 UML O2B O2B O 0 1 N N N 99.545 27.868 20.503 3.812 4.023 2.191 O2B UDP 24 UML "C1'" "C1'" C 0 1 N N R 98.282 25.647 23.283 2.571 4.033 -0.845 C1 MUB 25 UML "C2'" "C2'" C 0 1 N N R 98.496 26.149 24.705 1.102 3.733 -1.150 C2 MUB 26 UML "C3'" "C3'" C 0 1 N N R 99.843 25.677 25.285 1.016 2.482 -2.031 C3 MUB 27 UML "C4'" "C4'" C 0 1 N N S 99.870 24.155 25.180 1.840 2.710 -3.302 C4 MUB 28 UML "C5'" "C5'" C 0 1 N N R 99.671 23.705 23.717 3.281 3.050 -2.914 C5 MUB 29 UML "C6'" "C6'" C 0 1 N N N 99.673 22.208 23.460 4.095 3.337 -4.177 C6 MUB 30 UML "C7'" "C7'" C 0 1 N N N 97.580 28.331 25.258 -0.179 4.534 0.762 C7 MUB 31 UML "C8'" "C8'" C 0 1 N N N 97.653 29.821 25.100 -0.922 4.294 2.051 C8 MUB 32 UML C18 C18 C 0 1 N N R 100.942 27.136 26.911 -0.985 1.244 -1.574 C9 MUB 33 UML C19 C19 C 0 1 N N N 100.425 27.937 28.071 -2.450 1.571 -1.441 C10 MUB 34 UML C20 C20 C 0 1 N N N 102.233 26.450 27.338 -0.826 -0.128 -2.231 C11 MUB 35 UML "O1'" "O1'" O 0 1 N N N 99.269 26.220 22.415 3.138 2.946 -0.110 O1 MUB 36 UML "O3'" "O3'" O 0 1 N N N 99.989 26.100 26.647 -0.347 2.236 -2.381 O3 MUB 37 UML "O4'" "O4'" O 0 1 N N N 101.090 23.584 25.679 1.827 1.523 -4.098 O4 MUB 38 UML "O5'" "O5'" O 0 1 N N N 98.448 24.241 23.196 3.286 4.204 -2.071 O5 MUB 39 UML "O6'" "O6'" O 0 1 N N N 98.530 21.625 24.112 5.465 3.541 -3.824 O6 MUB 40 UML "O7'" "O7'" O 0 1 N N N 96.744 27.829 25.984 -0.083 5.658 0.318 O7 MUB 41 UML O18 O18 O 0 1 N N N 101.188 28.681 28.689 -2.921 2.503 -2.057 O11 MUB 42 UML "N2'" "N2'" N 0 1 N N N 98.475 27.595 24.594 0.379 3.499 0.103 N2 MUB 43 UML N4 N4 N 0 1 N N N 99.127 27.804 28.408 -3.236 0.827 -0.638 N ALA 44 UML C21 C21 C 0 1 N N S 98.546 28.505 29.535 -4.660 1.145 -0.509 CA ALA 45 UML C22 C22 C 0 1 N N N 97.785 27.496 30.359 -5.170 0.638 0.816 C ALA 46 UML O19 O19 O 0 1 N N N 97.248 26.557 29.760 -4.417 0.067 1.577 O ALA 47 UML C23 C23 C 0 1 N N N 97.589 29.617 29.067 -5.437 0.475 -1.644 CB ALA 48 UML N5 N5 N 0 1 N N N 97.763 27.691 31.685 -6.462 0.818 1.154 N DGL 49 UML C24 C24 C 0 1 N N R 97.076 26.772 32.603 -6.957 0.326 2.442 CA DGL 50 UML C28 C28 C 0 1 N N N 97.599 25.375 32.448 -6.684 1.352 3.511 C DGL 51 UML O23 O23 O 0 1 N N N 96.827 24.419 32.733 -6.131 2.388 3.227 O DGL 52 UML C25 C25 C 0 1 N N N 97.305 27.259 34.050 -8.464 0.077 2.347 CB DGL 53 UML C26 C26 C 0 1 N N N 98.813 27.324 34.410 -8.733 -1.053 1.351 CG DGL 54 UML C27 C27 C 0 1 N N N 99.274 28.758 34.479 -10.217 -1.298 1.258 CD DGL 55 UML O20 O20 O 0 1 N N N 98.695 29.621 33.808 -10.984 -0.634 1.923 OE1 DGL 56 UML O22 O22 O 0 1 N N N 98.781 25.167 32.019 -7.053 1.114 4.780 OXT DGL 57 UML N30 N30 N 0 1 N N N 100.308 29.029 35.281 -10.692 -2.254 0.436 N LYS 58 UML C32 C32 C 0 1 N N S 100.803 30.414 35.420 -12.134 -2.492 0.345 CA LYS 59 UML C31 C31 C 0 1 N N N 101.032 31.150 34.120 -12.559 -3.431 1.446 C LYS 60 UML O38 O38 O 0 1 N N N 101.622 30.590 33.168 -11.740 -3.856 2.225 O LYS 61 UML C33 C33 C 0 1 N N N 102.094 30.309 36.249 -12.464 -3.116 -1.013 CB LYS 62 UML C34 C34 C 0 1 N N N 102.685 31.683 36.606 -12.149 -2.114 -2.125 CG LYS 63 UML C35 C35 C 0 1 N N N 103.931 31.543 37.475 -12.478 -2.738 -3.482 CD LYS 64 UML C36 C36 C 0 1 N N N 105.154 31.049 36.689 -12.163 -1.736 -4.594 CE LYS 65 UML N39 N39 N 0 1 N N N 106.374 31.185 37.512 -12.479 -2.335 -5.898 NZ LYS 66 UML O37 O37 O 0 1 N N N 100.579 32.319 34.015 -13.846 -3.793 1.559 OXT LYS 67 UML H3 H3 H 0 1 N N N 102.537 18.960 14.107 10.537 -2.439 -2.640 HN3 UDP 68 UML HE HE H 0 1 N N N 103.418 22.733 15.715 8.594 -6.022 -3.521 H5 UDP 69 UML H6 H6 H 0 1 N N N 101.222 22.692 16.915 7.577 -5.952 -1.304 H6 UDP 70 UML "H1'A" "H1'A" H 0 0 N N N 99.024 19.590 16.880 7.207 -4.896 0.674 "H1'" UDP 71 UML "H2'A" "H2'A" H 0 0 N N N 100.514 21.598 18.651 9.904 -3.598 1.356 "H2'" UDP 72 UML HD HD H 0 1 N N N 101.016 19.330 18.745 10.028 -5.611 2.634 "HO2'" UDP 73 UML "H3'A" "H3'A" H 0 0 N N N 98.484 21.887 19.906 9.010 -2.838 3.392 "H3'" UDP 74 UML "H4'A" "H4'A" H 0 0 N N N 96.746 21.740 17.730 6.218 -3.007 2.554 "H4'" UDP 75 UML HC HC H 0 1 N N N 97.851 19.603 19.924 8.426 -5.059 4.119 "HO3'" UDP 76 UML "H5'1" "H5'1" H 0 0 N N N 97.379 23.832 18.957 7.402 -1.073 3.670 "H5'1" UDP 77 UML "H5'2" "H5'2" H 0 0 N N N 97.439 24.049 17.175 8.281 -0.790 2.148 "H5'2" UDP 78 UML H2A H2A H 0 1 N N N 101.504 26.108 17.787 5.148 1.072 4.264 HOA2 UDP 79 UML H2B H2B H 0 1 N N N 98.869 28.466 20.205 3.064 3.637 2.667 HOB2 UDP 80 UML "H1'" "H1'" H 0 1 N N N 97.273 25.935 22.951 2.640 4.947 -0.254 H1 MUB 81 UML "H2'" "H2'" H 0 1 N N N 97.677 25.797 25.349 0.658 4.579 -1.674 H2 MUB 82 UML HA HA H 0 1 N N N 99.145 28.051 24.008 0.302 2.600 0.458 HN2 MUB 83 UML "H8'1" "H8'1" H 0 0 N N N 96.874 30.294 25.715 -1.973 4.102 1.834 H81 MUB 84 UML "H8'2" "H8'2" H 0 0 N N N 98.642 30.176 25.425 -0.493 3.432 2.562 H82 MUB 85 UML "H8'3" "H8'3" H 0 0 N N N 97.497 30.086 24.044 -0.837 5.174 2.688 H83 MUB 86 UML "H3'" "H3'" H 0 1 N N N 100.656 26.091 24.670 1.415 1.625 -1.487 H3 MUB 87 UML H18 H18 H 0 1 N N N 101.113 27.776 26.033 -0.525 1.229 -0.586 H9 MUB 88 UML H201 H201 H 0 0 N N N 102.628 25.857 26.500 0.230 -0.400 -2.254 H111 MUB 89 UML H202 H202 H 0 0 N N N 102.973 27.210 27.630 -1.380 -0.872 -1.659 H112 MUB 90 UML H203 H203 H 0 0 N N N 102.031 25.788 28.193 -1.213 -0.090 -3.250 H113 MUB 91 UML "H4'" "H4'" H 0 1 N N N 99.026 23.763 25.766 1.410 3.534 -3.872 H4A MUB 92 UML "H5'" "H5'" H 0 1 N N N 100.504 24.132 23.139 3.722 2.208 -2.381 H5 MUB 93 UML "H6'1" "H6'1" H 0 0 N N N 99.618 22.018 22.378 4.017 2.491 -4.860 H61 MUB 94 UML "H6'2" "H6'2" H 0 0 N N N 100.595 21.765 23.864 3.708 4.233 -4.663 H62 MUB 95 UML "H6'" "H6'" H 0 1 N N N 98.521 20.688 23.958 6.042 3.728 -4.578 HO6 MUB 96 UML HB HB H 0 1 N N N 101.057 22.639 25.592 2.330 1.595 -4.921 H4 MUB 97 UML H4 H4 H 0 1 N N N 98.545 27.201 27.862 -2.859 0.082 -0.146 H2 ALA 98 UML H21 H21 H 0 1 N N N 99.339 28.954 30.151 -4.798 2.225 -0.562 HA ALA 99 UML H231 H231 H 0 0 N N N 98.145 30.352 28.466 -6.497 0.711 -1.548 HB1 ALA 100 UML H232 H232 H 0 0 N N N 96.787 29.177 28.457 -5.069 0.842 -2.602 HB2 ALA 101 UML H233 H233 H 0 0 N N N 97.151 30.117 29.944 -5.299 -0.605 -1.591 HB3 ALA 102 UML H5 H5 H 0 1 N N N 98.231 28.490 32.063 -7.064 1.275 0.546 H2 DGL 103 UML H24 H24 H 0 1 N N N 95.996 26.780 32.395 -6.450 -0.606 2.694 HA DGL 104 UML H251 H251 H 0 0 N N N 96.804 26.565 34.742 -8.848 -0.204 3.328 HB2 DGL 105 UML H252 H252 H 0 0 N N N 96.870 28.263 34.160 -8.962 0.986 2.009 HB3 DGL 106 UML H261 H261 H 0 0 N N N 99.393 26.793 33.641 -8.349 -0.771 0.371 HG2 DGL 107 UML H262 H262 H 0 0 N N N 98.974 26.844 35.387 -8.235 -1.962 1.689 HG3 DGL 108 UML H22 H22 H 0 1 N N N 98.939 24.232 31.966 -6.857 1.802 5.431 HXT DGL 109 UML H30 H30 H 0 1 N N N 100.749 28.290 35.790 -10.078 -2.785 -0.096 H2 LYS 110 UML H32 H32 H 0 1 N N N 100.073 30.987 36.011 -12.666 -1.546 0.449 HA LYS 111 UML H331 H331 H 0 0 N N N 101.870 29.769 37.181 -11.865 -4.016 -1.154 HB2 LYS 112 UML H332 H332 H 0 0 N N N 102.840 29.745 35.669 -13.522 -3.375 -1.046 HB3 LYS 113 UML H341 H341 H 0 0 N N N 102.953 32.210 35.678 -12.747 -1.214 -1.983 HG2 LYS 114 UML H342 H342 H 0 0 N N N 101.930 32.266 37.154 -11.090 -1.855 -2.091 HG3 LYS 115 UML H351 H351 H 0 0 N N N 104.167 32.525 37.911 -11.879 -3.638 -3.623 HD2 LYS 116 UML H352 H352 H 0 0 N N N 103.718 30.825 38.281 -13.536 -2.997 -3.516 HD3 LYS 117 UML H361 H361 H 0 0 N N N 105.012 29.992 36.421 -12.762 -0.836 -4.453 HE2 LYS 118 UML H362 H362 H 0 0 N N N 105.264 31.648 35.773 -11.104 -1.477 -4.561 HE3 LYS 119 UML H391 H391 H 0 0 N N N 107.165 30.861 36.993 -13.440 -2.642 -5.931 HZ1 LYS 120 UML H392 H392 H 0 0 N N N 106.506 32.146 37.756 -12.279 -1.692 -6.649 HZ2 LYS 121 UML H37 H37 H 0 1 N N N 100.762 32.653 33.145 -14.070 -4.396 2.281 HXT LYS 122 # 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 UML O38 C31 DOUB N N 1 UML C31 O37 SING N N 2 UML C31 C32 SING N N 3 UML C32 C33 SING N N 4 UML C32 N30 SING N N 5 UML C33 C34 SING N N 6 UML C34 C35 SING N N 7 UML C35 C36 SING N N 8 UML C36 N39 SING N N 9 UML N30 C27 SING N N 10 UML C27 O20 DOUB N N 11 UML C27 C26 SING N N 12 UML C26 C25 SING N N 13 UML C25 C24 SING N N 14 UML C24 C28 SING N N 15 UML C24 N5 SING N N 16 UML C28 O23 DOUB N N 17 UML C28 O22 SING N N 18 UML N5 C22 SING N N 19 UML C22 O19 DOUB N N 20 UML C22 C21 SING N N 21 UML C21 C23 SING N N 22 UML C21 N4 SING N N 23 UML N4 C19 SING N N 24 UML C19 O18 DOUB N N 25 UML C19 C18 SING N N 26 UML C18 C20 SING N N 27 UML C18 "O3'" SING N N 28 UML "O3'" "C3'" SING N N 29 UML "C3'" "C2'" SING N N 30 UML "C3'" "C4'" SING N N 31 UML "C2'" "N2'" SING N N 32 UML "C2'" "C1'" SING N N 33 UML "N2'" "C7'" SING N N 34 UML "C7'" "C8'" SING N N 35 UML "C7'" "O7'" DOUB N N 36 UML "C4'" "O4'" SING N N 37 UML "C4'" "C5'" SING N N 38 UML "C5'" "C6'" SING N N 39 UML "C5'" "O5'" SING N N 40 UML "C6'" "O6'" SING N N 41 UML "O5'" "C1'" SING N N 42 UML "C1'" "O1'" SING N N 43 UML "O1'" PB SING N N 44 UML PB O1B DOUB N N 45 UML PB O2B SING N N 46 UML PB O3A SING N N 47 UML O3A PA SING N N 48 UML PA O1A DOUB N N 49 UML PA O2A SING N N 50 UML PA "O5'A" SING N N 51 UML "O5'A" "C5'A" SING N N 52 UML "C5'A" "C4'A" SING N N 53 UML "C4'A" "C3'A" SING N N 54 UML "C4'A" "O4'A" SING N N 55 UML "C3'A" "O3'A" SING N N 56 UML "C3'A" "C2'A" SING N N 57 UML "C2'A" "O2'" SING N N 58 UML "C2'A" "C1'A" SING N N 59 UML "O4'A" "C1'A" SING N N 60 UML "C1'A" N1 SING N N 61 UML N1 C6 SING N N 62 UML N1 C2 SING N N 63 UML C6 C5 DOUB N N 64 UML C5 C4 SING N N 65 UML C2 O2 DOUB N N 66 UML C2 N3 SING N N 67 UML N3 C4 SING N N 68 UML C4 O4 DOUB N N 69 UML O37 H37 SING N N 70 UML C32 H32 SING N N 71 UML C33 H331 SING N N 72 UML C33 H332 SING N N 73 UML N30 H30 SING N N 74 UML C34 H341 SING N N 75 UML C34 H342 SING N N 76 UML C35 H351 SING N N 77 UML C35 H352 SING N N 78 UML C36 H361 SING N N 79 UML C36 H362 SING N N 80 UML N39 H391 SING N N 81 UML N39 H392 SING N N 82 UML C26 H261 SING N N 83 UML C26 H262 SING N N 84 UML C25 H251 SING N N 85 UML C25 H252 SING N N 86 UML C24 H24 SING N N 87 UML N5 H5 SING N N 88 UML O22 H22 SING N N 89 UML C21 H21 SING N N 90 UML C23 H231 SING N N 91 UML C23 H232 SING N N 92 UML C23 H233 SING N N 93 UML N4 H4 SING N N 94 UML C18 H18 SING N N 95 UML C20 H201 SING N N 96 UML C20 H202 SING N N 97 UML C20 H203 SING N N 98 UML "C3'" "H3'" SING N N 99 UML "C2'" "H2'" SING N N 100 UML "C4'" "H4'" SING N N 101 UML "N2'" HA SING N N 102 UML "C1'" "H1'" SING N N 103 UML "C8'" "H8'1" SING N N 104 UML "C8'" "H8'2" SING N N 105 UML "C8'" "H8'3" SING N N 106 UML "O4'" HB SING N N 107 UML "C5'" "H5'" SING N N 108 UML "C6'" "H6'1" SING N N 109 UML "C6'" "H6'2" SING N N 110 UML "O6'" "H6'" SING N N 111 UML O2B H2B SING N N 112 UML O2A H2A SING N N 113 UML "C5'A" "H5'1" SING N N 114 UML "C5'A" "H5'2" SING N N 115 UML "C4'A" "H4'A" SING N N 116 UML "C3'A" "H3'A" SING N N 117 UML "O3'A" HC SING N N 118 UML "C2'A" "H2'A" SING N N 119 UML "O2'" HD SING N N 120 UML "C1'A" "H1'A" SING N N 121 UML C6 H6 SING N N 122 UML C5 HE SING N N 123 UML N3 H3 SING N N 124 # 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 UML SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(O)C(OC(OP(=O)(OP(=O)(OCC2OC(N1C=CC(=O)NC1=O)C(O)C2O)O)O)C3NC(=O)C)CO)C)C)CCCCN" UML InChI InChI 1.03 ;InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 ; UML InChIKey InChI 1.03 WXBLSQNZKMJACT-BYEZXYKXSA-N UML SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](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@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" UML SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCCCN)C(O)=O)C(O)=O" UML SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)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" UML SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)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 UML "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-4-carboxybutanoyl]amino}-6-aminohexanoic acid (non-preferred name) ; UML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-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-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-hexanoic 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 UML "Create component" 2013-08-09 EBI UML "Initial release" 2013-10-02 RCSB UML "Modify descriptor" 2014-09-05 RCSB #