data_MLD # _chem_comp.id MLD _chem_comp.name "GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H59 N7 O20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-18 _chem_comp.pdbx_modified_date 2021-03-13 _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 921.899 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F2L _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 MLD CAA CAA C 0 1 N N N 30.514 17.557 8.212 10.748 -2.384 0.943 CAA MLD 1 MLD CAB CAB C 0 1 N N N 31.227 17.779 9.537 10.083 -1.446 -0.031 CAB MLD 2 MLD OAC OAC O 0 1 N N N 30.966 18.753 10.231 9.293 -1.876 -0.845 OAC MLD 3 MLD N2 N2 N 0 1 N N N 32.118 16.844 9.853 10.368 -0.128 0.001 N2 MLD 4 MLD C2 C2 C 0 1 N N R 32.944 16.871 11.055 9.722 0.783 -0.947 C2 MLD 5 MLD C3 C3 C 0 1 N N R 34.395 16.689 10.602 10.604 2.021 -1.150 C3 MLD 6 MLD O3 O3 O 0 1 N N N 34.824 17.727 9.699 11.817 1.646 -1.806 O3 MLD 7 MLD C4 C4 C 0 1 N N S 35.326 16.541 11.801 9.840 3.029 -2.017 C4 MLD 8 MLD O4 O4 O 0 1 N N N 36.601 16.187 11.296 10.580 4.249 -2.098 O4 MLD 9 MLD C5 C5 C 0 1 N N R 34.816 15.416 12.708 8.475 3.299 -1.381 C5 MLD 10 MLD C6 C6 C 0 1 N N N 35.579 15.222 14.031 7.718 4.330 -2.222 C6 MLD 11 MLD O6 O6 O 0 1 N N N 35.119 13.981 14.642 6.497 4.676 -1.566 O6 MLD 12 MLD O5 O5 O 0 1 N N N 33.491 15.756 13.108 7.721 2.090 -1.322 O5 MLD 13 MLD C1 C1 C 0 1 N N S 32.559 15.749 12.002 8.366 1.224 -0.391 C1 MLD 14 MLD O1 O1 O 0 1 N N N 31.274 16.009 12.504 7.548 0.073 -0.167 O1 MLD 15 MLD CA4 CA4 C 0 1 N N S 30.743 14.880 13.238 6.350 0.534 0.462 CA4 MLD 16 MLD CA5 CA5 C 0 1 N N R 30.279 13.687 12.402 6.530 0.518 1.991 CA5 MLD 17 MLD OA5 OA5 O 0 1 N N N 28.856 13.363 12.557 6.940 -0.850 2.339 OA5 MLD 18 MLD CA6 CA6 C 0 1 N N N 30.916 12.560 13.139 5.143 0.645 2.665 CA6 MLD 19 MLD OA6 OA6 O 0 1 N N N 30.035 12.314 14.217 4.681 -0.709 2.818 OA6 MLD 20 MLD CA1 CA1 C 0 1 N N R 28.808 13.060 13.961 5.687 -1.564 2.246 CA1 MLD 21 MLD CA2 CA2 C 0 1 N N R 28.863 14.359 14.781 5.369 -1.748 0.754 CA2 MLD 22 MLD NAD NAD N 0 1 N N N 27.489 14.808 15.093 6.485 -2.428 0.091 NAD MLD 23 MLD CAE CAE C 0 1 N N N 27.070 15.029 16.326 6.552 -3.774 0.096 CAE MLD 24 MLD CAF CAF C 0 1 N N N 25.623 15.468 16.426 7.699 -4.474 -0.585 CAF MLD 25 MLD OAG OAG O 0 1 N N N 27.774 14.915 17.330 5.688 -4.422 0.649 OAG MLD 26 MLD CA3 CA3 C 0 1 N N R 29.573 15.470 14.010 5.160 -0.369 0.119 CA3 MLD 27 MLD OAH OAH O 0 1 N N N 30.096 16.514 14.904 3.958 0.213 0.628 OAH MLD 28 MLD CAI CAI C 0 1 N N R 29.266 17.698 14.988 2.901 -0.194 -0.243 CAI MLD 29 MLD CAJ CAJ C 0 1 N N N 29.639 18.743 13.962 2.744 0.831 -1.368 CAJ MLD 30 MLD CAL CAL C 0 1 N N N 29.418 18.320 16.392 1.614 -0.284 0.537 CAL MLD 31 MLD OAM OAM O 0 1 N N N 28.831 19.375 16.605 1.584 0.061 1.699 OAM MLD 32 MLD N N N 0 1 N N N 30.154 17.688 17.306 0.497 -0.748 -0.058 N MLD 33 MLD CA CA C 0 1 N N S 30.339 18.164 18.683 -0.754 -0.836 0.700 CA MLD 34 MLD CB CB C 0 1 N N N 29.195 17.547 19.495 -1.470 0.516 0.660 CB MLD 35 MLD C C C 0 1 N N N 31.676 17.591 19.186 -1.638 -1.892 0.088 C MLD 36 MLD O O O 0 1 N N N 31.904 16.382 19.096 -1.261 -2.510 -0.884 O MLD 37 MLD NAN NAN N 0 1 N N N 32.521 18.497 19.671 -2.849 -2.149 0.623 NAN MLD 38 MLD CAO CAO C 0 1 N N R 33.859 18.208 20.211 -3.708 -3.175 0.029 CAO MLD 39 MLD CAP CAP C 0 1 N N N 34.931 19.177 19.615 -3.336 -4.526 0.584 CAP MLD 40 MLD OBA OBA O 0 1 N N N 35.972 19.288 20.268 -3.996 -5.623 0.180 OBA MLD 41 MLD OAQ OAQ O 0 1 N N N 34.697 19.814 18.559 -2.444 -4.621 1.394 OAQ MLD 42 MLD CBB CBB C 0 1 N N N 33.861 18.503 21.707 -5.170 -2.872 0.362 CBB MLD 43 MLD CBC CBC C 0 1 N N N 33.024 17.556 22.550 -5.584 -1.560 -0.307 CBC MLD 44 MLD CBD CBD C 0 1 N N N 33.199 17.928 24.033 -7.024 -1.260 0.022 CBD MLD 45 MLD OBE OBE O 0 1 N N N 33.512 19.068 24.379 -7.657 -2.022 0.722 OBE MLD 46 MLD NBF NBF N 0 1 N N N 32.995 16.946 24.885 -7.609 -0.147 -0.463 NBF MLD 47 MLD CBG CBG C 0 1 N N S 33.120 17.134 26.336 -9.009 0.144 -0.144 CBG MLD 48 MLD CBH CBH C 0 1 N N N 34.596 17.385 26.705 -9.906 -0.577 -1.116 CBH MLD 49 MLD OBI OBI O 0 1 N N N 35.497 16.707 26.214 -9.424 -1.265 -1.991 OBI MLD 50 MLD NBJ NBJ N 0 1 N N N 34.803 18.398 27.544 -11.245 -0.456 -1.015 NBJ MLD 51 MLD CBK CBK C 0 1 N N R 36.138 18.795 28.045 -12.117 -1.156 -1.961 CBK MLD 52 MLD CBL CBL C 0 1 N N N 36.101 18.766 29.577 -12.284 -0.310 -3.224 CBL MLD 53 MLD CBM CBM C 0 1 N N N 36.578 20.208 27.605 -13.466 -1.383 -1.327 CBM MLD 54 MLD OBO OBO O 0 1 N N N 35.687 21.051 27.322 -13.676 -0.999 -0.201 OBO MLD 55 MLD OBN OBN O 0 1 N N N 37.817 20.416 27.584 -14.433 -2.012 -2.014 OBN MLD 56 MLD CBP CBP C 0 1 N N N 32.548 15.892 27.040 -9.253 1.651 -0.245 CBP MLD 57 MLD CBQ CBQ C 0 1 N N N 32.276 16.149 28.533 -8.434 2.373 0.827 CBQ MLD 58 MLD CBR CBR C 0 1 N N N 31.566 14.956 29.178 -8.678 3.880 0.726 CBR MLD 59 MLD CBS CBS C 0 1 N N R 30.795 15.329 30.446 -7.860 4.602 1.799 CBS MLD 60 MLD CBT CBT C 0 1 N N N 29.536 16.119 30.063 -8.193 6.072 1.780 CBT MLD 61 MLD OBV OBV O 0 1 N N N 28.609 15.473 29.547 -7.455 6.851 1.224 OBV MLD 62 MLD OBU OBU O 0 1 N N N 29.525 17.344 30.300 -9.308 6.515 2.380 OBU MLD 63 MLD NBW NBW N 0 1 N N N 31.648 16.137 31.326 -6.428 4.421 1.526 NBW MLD 64 MLD HAA1 1HAA H 0 0 N N N 30.861 16.615 7.763 11.419 -1.819 1.590 HAA1 MLD 65 MLD HAA2 2HAA H 0 0 N N N 30.737 18.392 7.532 9.987 -2.875 1.550 HAA2 MLD 66 MLD HAA3 3HAA H 0 0 N N N 29.429 17.503 8.383 11.316 -3.134 0.395 HAA3 MLD 67 MLD HN2 HN2 H 0 1 N N N 32.229 16.073 9.226 11.000 0.216 0.651 HN2 MLD 68 MLD H2 H2 H 0 1 N N N 32.805 17.821 11.592 9.579 0.277 -1.901 H2 MLD 69 MLD H3 H3 H 0 1 N N N 34.445 15.752 10.027 10.834 2.470 -0.184 H3 MLD 70 MLD HO3 HO3 H 0 1 N N N 34.918 18.543 10.176 12.332 2.456 -1.924 HO3 MLD 71 MLD H4 H4 H 0 1 N N N 35.371 17.475 12.381 9.702 2.619 -3.017 H4 MLD 72 MLD HO4 HO4 H 0 1 N N N 36.557 16.108 10.350 10.061 4.854 -2.645 HO4 MLD 73 MLD H5 H5 H 0 1 N N N 34.926 14.497 12.113 8.615 3.688 -0.372 H5 MLD 74 MLD H61 1H6 H 0 1 N N N 35.392 16.070 14.706 8.333 5.222 -2.341 H61 MLD 75 MLD H62 2H6 H 0 1 N N N 36.660 15.165 13.835 7.497 3.907 -3.202 H62 MLD 76 MLD HO6 HO6 H 0 1 N N N 35.019 13.315 13.972 6.053 5.326 -2.128 HO6 MLD 77 MLD H1 H1 H 0 1 N N N 32.577 14.780 11.482 8.515 1.751 0.552 H1 MLD 78 MLD HA4 HA4 H 0 1 N N N 31.541 14.442 13.855 6.129 1.548 0.130 HA4 MLD 79 MLD HA5 HA5 H 0 1 N N N 30.500 13.869 11.340 7.238 1.271 2.339 HA5 MLD 80 MLD HA61 1HA6 H 0 0 N N N 31.936 12.800 13.475 4.462 1.208 2.027 HA61 MLD 81 MLD HA62 2HA6 H 0 0 N N N 31.022 11.672 12.498 5.238 1.126 3.638 HA62 MLD 82 MLD HA1 HA1 H 0 1 N N N 27.893 12.513 14.230 5.736 -2.522 2.762 HA1 MLD 83 MLD HA2 HA2 H 0 1 N N N 29.422 14.151 15.705 4.462 -2.342 0.644 HA2 MLD 84 MLD HNAD HNAD H 0 0 N N N 26.849 14.950 14.338 7.176 -1.910 -0.351 HNAD MLD 85 MLD HAF1 1HAF H 0 0 N N N 24.978 14.714 15.951 8.369 -3.733 -1.022 HAF1 MLD 86 MLD HAF2 2HAF H 0 0 N N N 25.497 16.434 15.915 8.245 -5.072 0.145 HAF2 MLD 87 MLD HAF3 3HAF H 0 0 N N N 25.344 15.574 17.485 7.314 -5.124 -1.371 HAF3 MLD 88 MLD HA3 HA3 H 0 1 N N N 28.834 15.924 13.333 5.083 -0.474 -0.963 HA3 MLD 89 MLD HAI HAI H 0 1 N N N 28.230 17.385 14.793 3.136 -1.169 -0.670 HAI MLD 90 MLD HAJ1 1HAJ H 0 0 N N N 28.859 18.791 13.188 3.675 0.897 -1.932 HAJ1 MLD 91 MLD HAJ2 2HAJ H 0 0 N N N 30.600 18.475 13.498 1.938 0.521 -2.033 HAJ2 MLD 92 MLD HAJ3 3HAJ H 0 0 N N N 29.730 19.723 14.453 2.509 1.806 -0.941 HAJ3 MLD 93 MLD HN HN H 0 1 N N N 30.608 16.838 17.038 0.521 -1.024 -0.988 HN MLD 94 MLD HA HA H 0 1 N N N 30.343 19.261 18.764 -0.534 -1.100 1.734 HA MLD 95 MLD HB1 1HB H 0 1 N N N 28.916 16.577 19.057 -2.401 0.450 1.223 HB1 MLD 96 MLD HB2 2HB H 0 1 N N N 28.326 18.222 19.476 -0.830 1.279 1.102 HB2 MLD 97 MLD HB3 3HB H 0 1 N N N 29.521 17.399 20.535 -1.690 0.780 -0.375 HB3 MLD 98 MLD HNAN HNAN H 0 0 N N N 32.223 19.451 19.668 -3.150 -1.654 1.401 HNAN MLD 99 MLD HAO HAO H 0 1 N N N 34.090 17.160 19.969 -3.576 -3.179 -1.053 HAO MLD 100 MLD HOBA HOBA H 0 0 N N N 36.545 19.918 19.847 -3.757 -6.489 0.537 HOBA MLD 101 MLD HBB1 1HBB H 0 0 N N N 33.415 19.501 21.827 -5.285 -2.780 1.442 HBB1 MLD 102 MLD HBB2 2HBB H 0 0 N N N 34.901 18.433 22.059 -5.802 -3.681 -0.003 HBB2 MLD 103 MLD HBC1 1HBC H 0 0 N N N 33.351 16.519 22.384 -5.470 -1.651 -1.387 HBC1 MLD 104 MLD HBC2 2HBC H 0 0 N N N 31.965 17.646 22.268 -4.953 -0.750 0.058 HBC2 MLD 105 MLD HNBF HNBF H 0 0 N N N 32.747 16.043 24.533 -7.103 0.462 -1.023 HNBF MLD 106 MLD HBG HBG H 0 1 N N N 32.550 18.015 26.668 -9.228 -0.192 0.870 HBG MLD 107 MLD HNBJ HNBJ H 0 0 N N N 34.009 18.922 27.854 -11.630 0.095 -0.316 HNBJ MLD 108 MLD HBK HBK H 0 1 N N N 36.863 18.085 27.620 -11.673 -2.116 -2.223 HBK MLD 109 MLD HBL1 1HBL H 0 0 N N N 35.574 17.861 29.914 -11.308 -0.145 -3.683 HBL1 MLD 110 MLD HBL2 2HBL H 0 0 N N N 35.573 19.657 29.948 -12.933 -0.831 -3.928 HBL2 MLD 111 MLD HBL3 3HBL H 0 0 N N N 37.129 18.759 29.969 -12.728 0.651 -2.962 HBL3 MLD 112 MLD HOBN HOBN H 0 0 N N N 37.983 21.313 27.320 -15.298 -2.158 -1.607 HOBN MLD 113 MLD HBP1 1HBP H 0 0 N N N 33.291 15.084 26.963 -8.950 2.002 -1.231 HBP1 MLD 114 MLD HBP2 2HBP H 0 0 N N N 31.601 15.617 26.553 -10.312 1.858 -0.094 HBP2 MLD 115 MLD HBQ1 1HBQ H 0 0 N N N 31.627 17.033 28.623 -8.737 2.021 1.814 HBQ1 MLD 116 MLD HBQ2 2HBQ H 0 0 N N N 33.234 16.314 29.047 -7.375 2.165 0.677 HBQ2 MLD 117 MLD HBR1 1HBR H 0 0 N N N 32.339 14.228 29.465 -8.375 4.232 -0.260 HBR1 MLD 118 MLD HBR2 2HBR H 0 0 N N N 30.852 14.544 28.449 -9.737 4.088 0.877 HBR2 MLD 119 MLD HBS HBS H 0 1 N N N 30.500 14.413 30.980 -8.098 4.188 2.778 HBS MLD 120 MLD HOBU HOBU H 0 0 N N N 28.694 17.713 30.024 -9.522 7.458 2.368 HOBU MLD 121 MLD HBW1 1HBW H 0 0 N N N 31.190 17.002 31.531 -6.271 3.427 1.446 HBW1 MLD 122 MLD HBW2 2HBW H 0 0 N N N 32.519 16.321 30.870 -6.253 4.817 0.615 HBW2 MLD 123 # # 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 MLD CAA CAB SING N N 1 MLD CAA HAA1 SING N N 2 MLD CAA HAA2 SING N N 3 MLD CAA HAA3 SING N N 4 MLD CAB OAC DOUB N N 5 MLD CAB N2 SING N N 6 MLD N2 C2 SING N N 7 MLD N2 HN2 SING N N 8 MLD C2 C3 SING N N 9 MLD C2 C1 SING N N 10 MLD C2 H2 SING N N 11 MLD C3 O3 SING N N 12 MLD C3 C4 SING N N 13 MLD C3 H3 SING N N 14 MLD O3 HO3 SING N N 15 MLD C4 O4 SING N N 16 MLD C4 C5 SING N N 17 MLD C4 H4 SING N N 18 MLD O4 HO4 SING N N 19 MLD C5 C6 SING N N 20 MLD C5 O5 SING N N 21 MLD C5 H5 SING N N 22 MLD C6 O6 SING N N 23 MLD C6 H61 SING N N 24 MLD C6 H62 SING N N 25 MLD O6 HO6 SING N N 26 MLD O5 C1 SING N N 27 MLD C1 O1 SING N N 28 MLD C1 H1 SING N N 29 MLD O1 CA4 SING N N 30 MLD CA4 CA5 SING N N 31 MLD CA4 CA3 SING N N 32 MLD CA4 HA4 SING N N 33 MLD CA5 OA5 SING N N 34 MLD CA5 CA6 SING N N 35 MLD CA5 HA5 SING N N 36 MLD OA5 CA1 SING N N 37 MLD CA6 OA6 SING N N 38 MLD CA6 HA61 SING N N 39 MLD CA6 HA62 SING N N 40 MLD OA6 CA1 SING N N 41 MLD CA1 CA2 SING N N 42 MLD CA1 HA1 SING N N 43 MLD CA2 NAD SING N N 44 MLD CA2 CA3 SING N N 45 MLD CA2 HA2 SING N N 46 MLD NAD CAE SING N N 47 MLD NAD HNAD SING N N 48 MLD CAE CAF SING N N 49 MLD CAE OAG DOUB N N 50 MLD CAF HAF1 SING N N 51 MLD CAF HAF2 SING N N 52 MLD CAF HAF3 SING N N 53 MLD CA3 OAH SING N N 54 MLD CA3 HA3 SING N N 55 MLD OAH CAI SING N N 56 MLD CAI CAJ SING N N 57 MLD CAI CAL SING N N 58 MLD CAI HAI SING N N 59 MLD CAJ HAJ1 SING N N 60 MLD CAJ HAJ2 SING N N 61 MLD CAJ HAJ3 SING N N 62 MLD CAL OAM DOUB N N 63 MLD CAL N SING N N 64 MLD N CA SING N N 65 MLD N HN SING N N 66 MLD CA CB SING N N 67 MLD CA C SING N N 68 MLD CA HA SING N N 69 MLD CB HB1 SING N N 70 MLD CB HB2 SING N N 71 MLD CB HB3 SING N N 72 MLD C O DOUB N N 73 MLD C NAN SING N N 74 MLD NAN CAO SING N N 75 MLD NAN HNAN SING N N 76 MLD CAO CAP SING N N 77 MLD CAO CBB SING N N 78 MLD CAO HAO SING N N 79 MLD CAP OBA SING N N 80 MLD CAP OAQ DOUB N N 81 MLD OBA HOBA SING N N 82 MLD CBB CBC SING N N 83 MLD CBB HBB1 SING N N 84 MLD CBB HBB2 SING N N 85 MLD CBC CBD SING N N 86 MLD CBC HBC1 SING N N 87 MLD CBC HBC2 SING N N 88 MLD CBD OBE DOUB N N 89 MLD CBD NBF SING N N 90 MLD NBF CBG SING N N 91 MLD NBF HNBF SING N N 92 MLD CBG CBH SING N N 93 MLD CBG CBP SING N N 94 MLD CBG HBG SING N N 95 MLD CBH OBI DOUB N N 96 MLD CBH NBJ SING N N 97 MLD NBJ CBK SING N N 98 MLD NBJ HNBJ SING N N 99 MLD CBK CBL SING N N 100 MLD CBK CBM SING N N 101 MLD CBK HBK SING N N 102 MLD CBL HBL1 SING N N 103 MLD CBL HBL2 SING N N 104 MLD CBL HBL3 SING N N 105 MLD CBM OBO DOUB N N 106 MLD CBM OBN SING N N 107 MLD OBN HOBN SING N N 108 MLD CBP CBQ SING N N 109 MLD CBP HBP1 SING N N 110 MLD CBP HBP2 SING N N 111 MLD CBQ CBR SING N N 112 MLD CBQ HBQ1 SING N N 113 MLD CBQ HBQ2 SING N N 114 MLD CBR CBS SING N N 115 MLD CBR HBR1 SING N N 116 MLD CBR HBR2 SING N N 117 MLD CBS CBT SING N N 118 MLD CBS NBW SING N N 119 MLD CBS HBS SING N N 120 MLD CBT OBV DOUB N N 121 MLD CBT OBU SING N N 122 MLD OBU HOBU SING N N 123 MLD NBW HBW1 SING N N 124 MLD NBW HBW2 SING N N 125 # # 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 MLD SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C" MLD SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O" MLD SMILES CACTVS 3.341 "C[CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O)C(O)=O" MLD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C" MLD SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C" MLD InChI InChI 1.03 "InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1" MLD InChIKey InChI 1.03 UPFMKPIBAIPLHT-RSJSDIDPSA-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 MLD "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,5S,10R,13S,16R)-16-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}-5-[(4R)-4-amino-4-carboxybutyl]-10-carboxy-2,13-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazaheptadecan-1-oic acid (non-preferred name)" MLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-amino-7-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoic 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 MLD "Create component" 2005-11-18 RCSB MLD "Modify descriptor" 2011-06-04 RCSB MLD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MLD _pdbx_chem_comp_synonyms.name "2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##