11XD1_6SA_A_501 2 RCSB PDB12061704373D 3Coordinates from PDB:1XD1:A:501 Model:1 without hydrogens 4 66 71 0 0 0 0 999 V2000 5 1.5360 15.7710 40.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1.5730 14.6060 41.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2.7720 15.0360 42.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 8 4.0900 15.1000 41.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 9 3.9420 16.1600 40.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 10 5.1900 16.2260 39.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1.3470 17.0220 41.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 12 0.3740 14.5750 42.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 13 2.9460 14.0380 43.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 14 5.1990 15.5120 42.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 15 2.8060 15.8100 39.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 16 5.3380 15.0420 38.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 17 6.3130 14.7140 42.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 18 6.7250 14.5970 43.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 19 7.1890 15.9750 44.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 20 8.4010 16.4410 43.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 21 7.9420 16.5980 42.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 22 9.0920 17.0460 41.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 23 5.6090 14.0910 44.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 24 7.5540 15.8200 45.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 25 8.9180 17.7790 44.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26 7.4330 15.2750 41.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 27 10.1330 17.7670 45.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 28 11.0100 19.0310 45.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 29 10.2460 20.1730 45.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 30 11.6430 19.0470 43.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31 12.4220 20.1860 43.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 32 12.5380 17.7970 43.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 33 12.5650 17.4540 41.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 34 12.0900 16.5230 44.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 35 11.0110 16.5180 44.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 36 12.8890 15.2640 43.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 37 14.0150 15.3750 44.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 38 1.6190 19.6350 37.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 39 0.4540 18.9660 36.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 40 -0.7720 18.9870 37.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 41 -0.3160 18.1230 38.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 42 0.8740 18.9220 39.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 43 1.5720 18.2730 40.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 44 0.1900 19.7020 35.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 45 -1.8450 18.3540 36.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 46 -1.3600 18.0570 39.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 47 1.9620 19.0260 38.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 48 2.7750 19.6470 36.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 49 13.5930 18.0970 41.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 50 13.2510 18.3670 39.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 51 13.2520 17.0980 38.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 52 14.6480 16.4510 39.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 53 14.8820 16.0930 40.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 54 16.2430 15.4190 40.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 55 11.9960 19.0300 39.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 56 12.9450 17.4380 37.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 57 14.6780 15.2600 38.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 58 14.8520 17.3390 41.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 59 17.3020 16.1850 40.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 60 15.7370 15.3410 37.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 61 15.2470 15.1460 35.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 62 14.6760 13.7200 35.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 63 15.8120 12.7360 35.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 64 16.2850 12.9460 37.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 65 17.4390 11.9950 37.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 66 14.2480 16.1160 35.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 67 14.2330 13.5540 34.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 68 15.3260 11.4100 35.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 69 16.7560 14.3150 37.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 70 17.0400 10.6470 37.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 71 1 2 1 0 0 0 0 72 1 7 1 0 0 0 0 73 1 11 1 0 0 0 0 74 2 3 1 0 0 0 0 75 2 8 1 0 0 0 0 76 3 4 1 0 0 0 0 77 3 9 1 0 0 0 0 78 4 5 1 0 0 0 0 79 4 10 1 0 0 0 0 80 5 6 1 0 0 0 0 81 5 11 1 0 0 0 0 82 6 12 1 0 0 0 0 83 7 39 1 0 0 0 0 84 10 13 1 0 0 0 0 85 13 14 1 0 0 0 0 86 13 22 1 0 0 0 0 87 14 15 1 0 0 0 0 88 14 19 1 0 0 0 0 89 15 16 1 0 0 0 0 90 15 20 1 0 0 0 0 91 16 17 1 0 0 0 0 92 16 21 1 0 0 0 0 93 17 18 1 0 0 0 0 94 17 22 1 0 0 0 0 95 21 23 1 0 0 0 0 96 23 24 1 0 0 0 0 97 23 31 1 0 0 0 0 98 24 25 1 0 0 0 0 99 24 26 1 0 0 0 0 100 26 27 1 0 0 0 0 101 26 28 1 0 0 0 0 102 28 29 1 0 0 0 0 103 28 30 1 0 0 0 0 104 29 45 1 0 0 0 0 105 30 31 2 0 0 0 0 106 30 32 1 0 0 0 0 107 32 33 1 0 0 0 0 108 34 35 1 0 0 0 0 109 34 43 1 0 0 0 0 110 34 44 1 0 0 0 0 111 35 36 1 0 0 0 0 112 35 40 1 0 0 0 0 113 36 37 1 0 0 0 0 114 36 41 1 0 0 0 0 115 37 38 1 0 0 0 0 116 37 42 1 0 0 0 0 117 38 39 1 0 0 0 0 118 38 43 1 0 0 0 0 119 45 46 1 0 0 0 0 120 45 54 1 0 0 0 0 121 46 47 1 0 0 0 0 122 46 51 1 0 0 0 0 123 47 48 1 0 0 0 0 124 47 52 1 0 0 0 0 125 48 49 1 0 0 0 0 126 48 53 1 0 0 0 0 127 49 50 1 0 0 0 0 128 49 54 1 0 0 0 0 129 50 55 1 0 0 0 0 130 53 56 1 0 0 0 0 131 56 57 1 0 0 0 0 132 56 65 1 0 0 0 0 133 57 58 1 0 0 0 0 134 57 62 1 0 0 0 0 135 58 59 1 0 0 0 0 136 58 63 1 0 0 0 0 137 59 60 1 0 0 0 0 138 59 64 1 0 0 0 0 139 60 61 1 0 0 0 0 140 60 65 1 0 0 0 0 141 61 66 1 0 0 0 0 142A 1 143CR1 144A 2 145CR2 146A 3 147CR3 148A 4 149CR4 150A 5 151CR5 152A 6 153CR6 154A 7 155OR1 156A 8 157OR2 158A 9 159OR3 160A 10 161OR4 162A 11 163OR5 164A 12 165OR6 166A 13 167CY1 168A 14 169CY2 170A 15 171CY3 172A 16 173CY4 174A 17 175CY5 176A 18 177CY6 178A 19 179OY2 180A 20 181OY3 182A 21 183NY4 184A 22 185OY5 186A 23 187CQ1 188A 24 189CQ2 190A 25 191OQ2 192A 26 193CQ3 194A 27 195OQ3 196A 28 197CQ4 198A 29 199OQ4 200A 30 201CQ5 202A 31 203CQ6 204A 32 205CQ7 206A 33 207OQ7 208A 34 209CW1 210A 35 211CW2 212A 36 213CW3 214A 37 215CW4 216A 38 217CW5 218A 39 219CW6 220A 40 221OW2 222A 41 223OW3 224A 42 225OW4 226A 43 227OW5 228A 44 229OW1 230A 45 231CP1 232A 46 233CP2 234A 47 235CP3 236A 48 237CP4 238A 49 239CP5 240A 50 241CP6 242A 51 243OU2 244A 52 245OP3 246A 53 247OP4 248A 54 249OP5 250A 55 251OP6 252A 56 253CV1 254A 57 255CV2 256A 58 257CV3 258A 59 259CV4 260A 60 261CV5 262A 61 263CV6 264A 62 265OV2 266A 63 267OV3 268A 64 269OV4 270A 65 271OV5 272A 66 273OV6 274M END 275> <InstanceId> 2761XD1_6SA_A_501 277 278> <ChemCompId> 2796SA 280 281> <PdbId> 2821XD1 283 284> <ChainId> 285A 286 287> <ResidueNumber> 288501 289 290> <InsertionCode> 291 292 293> <Model> 2941 295 296> <AltIds> 297 298 299> <MissingHeavyAtoms> 3000 301 302> <ObservedFormula> 303C37 N O28 304 305> <Name> 306ACARBOSE DERIVED HEXASACCHARIDE 307 308> <SystematicName> 309(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 310 311> <Synonyms> 3124,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE 313 314> <Type> 315SACCHARIDE 316 317> <Formula> 318C37 H63 N O28 319 320> <MolecularWeight> 321969.886 322 323> <ModifiedDate> 3242011-06-04 325 326> <Parent> 327 328 329> <OneLetterCode> 330 331 332> <SubcomponentList> 333 334 335> <AmbiguousFlag> 336N 337 338> <InChI> 339InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1 340 341> <InChIKey> 342MBNITLCAVXHYER-DHAMQIFDSA-N 343 344> <SMILES> 345C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO 346 347$$$$ 348