14UW4_4S0_B_1136
2  RCSB PDB12061715193D
3Coordinates from PDB:4UW4:B:1136 Model:1 without hydrogens
4 64 69  0  0  0  0            999 V2000
5   -6.3550  -16.2320   15.1220   O 0  0  0  0  0  0  0  0  0  0  0  0
6   -5.9540  -14.8930   14.9210   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -5.6440  -14.7110   13.4220   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -5.7130  -16.0910   12.6970   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -6.9000  -16.1940   11.9070   O 0  0  0  0  0  0  0  0  0  0  0  0
10   -7.9560  -17.0250   12.4860   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -8.9970  -16.0430   13.1540   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -10.0840  -15.3200   12.4920   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -9.0480  -15.6890   14.4570   N 0  0  0  0  0  0  0  0  0  0  0  0
14  -10.0550  -14.8240   14.6090   N 0  0  0  0  0  0  0  0  0  0  0  0
15  -10.7050  -14.6050   13.4750   N 0  0  0  0  0  0  0  0  0  0  0  0
16  -11.8120  -13.7420   13.2530   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -12.9290  -13.7820   14.2900   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -12.5770  -14.5750   15.4670   O 0  0  0  0  0  0  0  0  0  0  0  0
19  -13.5220  -12.4690   14.7210   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -13.8420  -12.4960   16.1550   O 0  0  0  0  0  0  0  0  0  0  0  0
21  -11.1990  -12.4290   13.0470   O 0  0  0  0  0  0  0  0  0  0  0  0
22  -12.2110  -11.3700   12.9780   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -11.5180  -10.1480   12.4240   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -10.4340   -9.6620   13.1300   O 0  0  0  0  0  0  0  0  0  0  0  0
25  -12.7720  -11.2450   14.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
26  -13.6990  -10.1290   14.4130   O 0  0  0  0  0  0  0  0  0  0  0  0
27  -13.1860   -9.0310   15.0880   C 0  0  0  0  0  0  0  0  0  0  0  0
28  -12.9400   -9.4060   16.4920   O 0  0  0  0  0  0  0  0  0  0  0  0
29  -12.4550   -8.2640   17.2500   C 0  0  0  0  0  0  0  0  0  0  0  0
30  -12.2070   -8.7330   18.6540   C 0  0  0  0  0  0  0  0  0  0  0  0
31  -11.2820   -9.7770   18.5830   O 0  0  0  0  0  0  0  0  0  0  0  0
32  -13.4610   -7.1220   17.1980   C 0  0  0  0  0  0  0  0  0  0  0  0
33  -14.6660   -7.5410   17.8900   O 0  0  0  0  0  0  0  0  0  0  0  0
34  -13.7690   -6.7460   15.7930   C 0  0  0  0  0  0  0  0  0  0  0  0
35  -14.8120   -5.7250   15.6810   O 0  0  0  0  0  0  0  0  0  0  0  0
36  -14.1760   -7.8880   14.9820   C 0  0  0  0  0  0  0  0  0  0  0  0
37  -14.2790   -7.4510   13.5950   O 0  0  0  0  0  0  0  0  0  0  0  0
38   -6.6050  -13.7670   12.8400   N 0  0  0  0  0  0  0  0  0  0  0  0
39   -4.2110  -14.1220   13.2940   C 0  0  0  0  0  0  0  0  0  0  0  0
40   -3.2730  -15.1220   13.7290   O 0  0  0  0  0  0  0  0  0  0  0  0
41   -2.2050  -15.3480   12.7900   C 0  0  0  0  0  0  0  0  0  0  0  0
42   -1.0630  -14.3550   13.0690   C 0  0  0  0  0  0  0  0  0  0  0  0
43   -0.7410  -13.1570   12.3030   C 0  0  0  0  0  0  0  0  0  0  0  0
44   -0.1420  -14.4320   14.0790   N 0  0  0  0  0  0  0  0  0  0  0  0
45    0.6900  -13.3880   13.9770   N 0  0  0  0  0  0  0  0  0  0  0  0
46    0.3570  -12.6220   12.9450   N 0  0  0  0  0  0  0  0  0  0  0  0
47    1.0490  -11.4360   12.5690   C 0  0  0  0  0  0  0  0  0  0  0  0
48    0.9450  -11.2020   11.0830   C 0  0  0  0  0  0  0  0  0  0  0  0
49    1.5260  -12.3470   10.3900   O 0  0  0  0  0  0  0  0  0  0  0  0
50    1.6590   -9.9470   10.7130   C 0  0  0  0  0  0  0  0  0  0  0  0
51    1.4590   -9.7000    9.2750   O 0  0  0  0  0  0  0  0  0  0  0  0
52    0.5050  -10.2970   13.3030   O 0  0  0  0  0  0  0  0  0  0  0  0
53    1.2540   -9.0630   12.9790   C 0  0  0  0  0  0  0  0  0  0  0  0
54    0.6710   -7.9720   13.7850   C 0  0  0  0  0  0  0  0  0  0  0  0
55    0.7970   -8.2810   15.1350   O 0  0  0  0  0  0  0  0  0  0  0  0
56    1.1750   -8.7840   11.4920   C 0  0  0  0  0  0  0  0  0  0  0  0
57    2.0070   -7.6060   11.1690   O 0  0  0  0  0  0  0  0  0  0  0  0
58    1.2700   -6.4860   10.8440   C 0  0  0  0  0  0  0  0  0  0  0  0
59    0.4890   -6.7240    9.5940   O 0  0  0  0  0  0  0  0  0  0  0  0
60   -0.2070   -5.4920    9.1790   C 0  0  0  0  0  0  0  0  0  0  0  0
61   -1.0100   -5.8040    7.9680   C 0  0  0  0  0  0  0  0  0  0  0  0
62   -1.8560   -6.9150    8.3240   O 0  0  0  0  0  0  0  0  0  0  0  0
63    0.7700   -4.3500    8.9060   C 0  0  0  0  0  0  0  0  0  0  0  0
64    1.7000   -4.7010    7.8650   O 0  0  0  0  0  0  0  0  0  0  0  0
65    1.5290   -4.0850   10.1780   C 0  0  0  0  0  0  0  0  0  0  0  0
66    2.5480   -3.0690    9.9720   O 0  0  0  0  0  0  0  0  0  0  0  0
67    2.2070   -5.3010   10.6800   C 0  0  0  0  0  0  0  0  0  0  0  0
68    2.7970   -4.9990   11.9590   O 0  0  0  0  0  0  0  0  0  0  0  0
69  1  2  1  0  0  0  0
70  2  3  1  0  0  0  0
71  3  4  1  0  0  0  0
72  3 34  1  0  0  0  0
73  3 35  1  0  0  0  0
74  4  5  1  0  0  0  0
75  5  6  1  0  0  0  0
76  6  7  1  0  0  0  0
77  7  8  2  0  0  0  0
78  7  9  1  0  0  0  0
79  8 11  1  0  0  0  0
80  9 10  2  0  0  0  0
81 10 11  1  0  0  0  0
82 11 12  1  0  0  0  0
83 12 13  1  0  0  0  0
84 12 17  1  0  0  0  0
85 13 14  1  0  0  0  0
86 13 15  1  0  0  0  0
87 15 16  1  0  0  0  0
88 15 21  1  0  0  0  0
89 17 18  1  0  0  0  0
90 18 19  1  0  0  0  0
91 18 21  1  0  0  0  0
92 19 20  1  0  0  0  0
93 21 22  1  0  0  0  0
94 22 23  1  0  0  0  0
95 23 24  1  0  0  0  0
96 23 32  1  0  0  0  0
97 24 25  1  0  0  0  0
98 25 26  1  0  0  0  0
99 25 28  1  0  0  0  0
100 26 27  1  0  0  0  0
101 28 29  1  0  0  0  0
102 28 30  1  0  0  0  0
103 30 31  1  0  0  0  0
104 30 32  1  0  0  0  0
105 32 33  1  0  0  0  0
106 35 36  1  0  0  0  0
107 36 37  1  0  0  0  0
108 37 38  1  0  0  0  0
109 38 39  2  0  0  0  0
110 38 40  1  0  0  0  0
111 39 42  1  0  0  0  0
112 40 41  2  0  0  0  0
113 41 42  1  0  0  0  0
114 42 43  1  0  0  0  0
115 43 44  1  0  0  0  0
116 43 48  1  0  0  0  0
117 44 45  1  0  0  0  0
118 44 46  1  0  0  0  0
119 46 47  1  0  0  0  0
120 46 52  1  0  0  0  0
121 48 49  1  0  0  0  0
122 49 50  1  0  0  0  0
123 49 52  1  0  0  0  0
124 50 51  1  0  0  0  0
125 52 53  1  0  0  0  0
126 53 54  1  0  0  0  0
127 54 55  1  0  0  0  0
128 54 63  1  0  0  0  0
129 55 56  1  0  0  0  0
130 56 57  1  0  0  0  0
131 56 59  1  0  0  0  0
132 57 58  1  0  0  0  0
133 59 60  1  0  0  0  0
134 59 61  1  0  0  0  0
135 61 62  1  0  0  0  0
136 61 63  1  0  0  0  0
137 64 63  1  0  0  0  0
138A    1
139OBC
140A    2
141CBD
142A    3
143CBE
144A    4
145CBH
146A    5
147OBJ
148A    6
149CDN
150A    7
151CDL
152A    8
153CDM
154A    9
155NDK
156A   10
157NDJ
158A   11
159NDI
160A   12
161CDB
162A   13
163CDA
164A   14
165ODH
166A   15
167CCZ
168A   16
169ODG
170A   17
171ODC
172A   18
173CDD
174A   19
175CDE
176A   20
177ODF
178A   21
179CCY
180A   22
181OCS
182A   23
183CCR
184A   24
185OCM
186A   25
187CCN
188A   26
189CCT
190A   27
191OCU
192A   28
193CCO
194A   29
195OCV
196A   30
197CCP
198A   31
199OCW
200A   32
201CCQ
202A   33
203OCX
204A   34
205NBF
206A   35
207CBG
208A   36
209OBI
210A   37
211CCL
212A   38
213CCJ
214A   39
215CCK
216A   40
217NCI
218A   41
219NCH
220A   42
221NCG
222A   43
223CBZ
224A   44
225CBY
226A   45
227OCF
228A   46
229CBX
230A   47
231OCE
232A   48
233OCA
234A   49
235CCB
236A   50
237CCC
238A   51
239OCD
240A   52
241CBW
242A   53
243OBQ
244A   54
245CBP
246A   55
247OBK
248A   56
249CBL
250A   57
251CBR
252A   58
253OBS
254A   59
255CBM
256A   60
257OBT
258A   61
259CBN
260A   62
261OBU
262A   63
263CBO
264A   64
265OBV
266M  END
267>  <InstanceId>
2684UW4_4S0_B_1136
269
270>  <ChemCompId>
2714S0
272
273>  <PdbId>
2744UW4
275
276>  <ChainId>
277B
278
279>  <ResidueNumber>
2801136
281
282>  <InsertionCode>
283
284
285>  <Model>
2861
287
288>  <AltIds>
289
290
291>  <MissingHeavyAtoms>
29228
293
294>  <ObservedFormula>
295C34 N7 O23
296
297>  <Name>
298DENDRON D2-1
299
300>  <SystematicName>
301(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
302
303>  <Synonyms>
304
305
306>  <Type>
307non-polymer
308
309>  <Formula>
310C49 H80 N10 O33
311
312>  <MolecularWeight>
3131337.21
314
315>  <ModifiedDate>
3162014-11-07
317
318>  <Parent>
319
320
321>  <OneLetterCode>
322
323
324>  <SubcomponentList>
325
326
327>  <AmbiguousFlag>
328N
329
330>  <InChI>
331InChI=1S/C49H80N10O33/c50-49(13-81-10-16-1-57(54-51-16)43-34(75)31(72)40(22(7-63)84-43)90-46-37(78)28(69)25(66)19(4-60)87-46,14-82-11-17-2-58(55-52-17)44-35(76)32(73)41(23(8-64)85-44)91-47-38(79)29(70)26(67)20(5-61)88-47)15-83-12-18-3-59(56-53-18)45-36(77)33(74)42(24(9-65)86-45)92-48-39(80)30(71)27(68)21(6-62)89-48/h1-3,19-48,60-80H,4-15,50H2/t19-,20-,21?,22-,23-,24?,25+,26+,27?,28+,29+,30?,31-,32-,33?,34-,35+,36?,37+,38-,39?,40-,41-,42?,43?,44-,45?,46+,47+,48?,49-/m1/s1
332
333>  <InChIKey>
334SJELSRWZDPHJDW-KWHDUCOQSA-N
335
336>  <SMILES>
337c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)COCC(COCc4cn(nn4)[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)(COCc7cn(nn7)[C@@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO)O[C@H]9[C@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)N
338
339$$$$
340