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