11C72_EPY_A_220
2  RCSB PDB12061702093D
3Coordinates from PDB:1C72:A:220 Model:1 without hydrogens
4 34 34  0  0  0  0            999 V2000
5   56.2210   36.1040   71.6200   S 0  0  0  0  0  0  0  0  0  0  0  0
6   55.7020   34.0780   73.1460   C 0  0  0  0  0  0  0  0  0  0  0  0
7   54.5850   33.7410   74.2390   C 0  0  0  0  0  0  0  0  0  0  0  0
8   54.3570   32.4510   74.3450   N 0  0  0  0  0  0  0  0  0  0  0  0
9   55.9340   35.5640   72.9490   C 0  0  0  0  0  0  0  0  0  0  0  0
10   55.3480   31.4660   74.8720   C 0  0  0  0  0  0  0  0  0  0  0  0
11   54.7260   30.2570   75.4610   C 0  0  0  0  0  0  0  0  0  0  0  0
12   53.5020   30.1250   75.4910   O 0  0  0  0  0  0  0  0  0  0  0  0
13   53.8250   34.5750   74.7140   O 0  0  0  0  0  0  0  0  0  0  0  0
14   55.4270   29.3320   75.9500   O 0  0  0  0  0  0  0  0  0  0  0  0
15   54.5320   32.6690   65.2550   O 0  0  0  0  0  0  0  0  0  0  0  0
16   54.3810   32.3480   66.4980   C 0  0  0  0  0  0  0  0  0  0  0  0
17   53.3520   32.5520   67.0870   O 0  0  0  0  0  0  0  0  0  0  0  0
18   55.5900   31.6520   67.2320   C 0  0  0  0  0  0  0  0  0  0  0  0
19   56.7080   31.4020   66.1870   N 0  0  0  0  0  0  0  0  0  0  0  0
20   56.2120   32.4970   68.3770   C 0  0  0  0  0  0  0  0  0  0  0  0
21   55.2590   32.8380   69.5170   C 0  0  0  0  0  0  0  0  0  0  0  0
22   55.9940   33.4540   70.7360   C 0  0  0  0  0  0  0  0  0  0  0  0
23   57.1420   33.7970   70.6750   O 0  0  0  0  0  0  0  0  0  0  0  0
24   55.1820   33.5280   71.9580   N 0  0  0  0  0  0  0  0  0  0  0  0
25   57.5490   36.6410   72.1930   C 0  0  0  0  0  0  0  0  0  0  0  0
26   57.5530   37.4720   73.4930   C 0  0  0  0  0  0  0  0  0  0  0  0
27   58.6720   38.1530   73.9590   O 0  0  0  0  0  0  0  0  0  0  0  0
28   58.4860   37.2600   71.2950   C 0  0  0  0  0  0  0  0  0  0  0  0
29   59.7970   37.8610   71.3750   O 0  0  0  0  0  0  0  0  0  0  0  0
30   59.6940   38.6240   70.2070   C 0  0  0  0  0  0  0  0  0  0  0  0
31   59.6060   40.0340   70.3420   C 0  0  0  0  0  0  0  0  0  0  0  0
32   59.4910   40.8620   69.1950   C 0  0  0  0  0  0  0  0  0  0  0  0
33   59.4720   40.2720   67.9030   C 0  0  0  0  0  0  0  0  0  0  0  0
34   59.5660   38.8740   67.7780   C 0  0  0  0  0  0  0  0  0  0  0  0
35   59.6810   38.0560   68.9160   C 0  0  0  0  0  0  0  0  0  0  0  0
36   59.4080   41.0140   66.8180   N 0  3  0  0  0  0  0  0  0  0  0  0
37   59.1680   40.6190   65.6800   O 0  5  0  0  0  0  0  0  0  0  0  0
38   59.5540   42.1970   66.9960   O 0  0  0  0  0  0  0  0  0  0  0  0
39  1  5  1  0  0  0  0
40  1 21  1  0  0  0  0
41  2  3  1  0  0  0  0
42  2  5  1  0  0  0  0
43  2 20  1  0  0  0  0
44  3  4  1  0  0  0  0
45  3  9  2  0  0  0  0
46  4  6  1  0  0  0  0
47  6  7  1  0  0  0  0
48  7  8  1  0  0  0  0
49  7 10  2  0  0  0  0
50 11 12  1  0  0  0  0
51 12 13  2  0  0  0  0
52 12 14  1  0  0  0  0
53 14 15  1  0  0  0  0
54 14 16  1  0  0  0  0
55 16 17  1  0  0  0  0
56 17 18  1  0  0  0  0
57 18 19  2  0  0  0  0
58 18 20  1  0  0  0  0
59 21 22  1  0  0  0  0
60 21 24  1  0  0  0  0
61 22 23  1  0  0  0  0
62 24 25  1  0  0  0  0
63 25 26  1  0  0  0  0
64 26 27  2  0  0  0  0
65 26 31  1  0  0  0  0
66 27 28  1  0  0  0  0
67 28 29  2  0  0  0  0
68 29 30  1  0  0  0  0
69 29 32  1  0  0  0  0
70 30 31  2  0  0  0  0
71 32 33  1  0  0  0  0
72 32 34  2  0  0  0  0
73M  CHG  2  32   1  33  -1
74A    1
75S
76A    2
77C2A
78A    3
79C3A
80A    4
81N4A
82A    5
83C1A
84A    6
85C5A
86A    7
87C6A
88A    8
89O6A
90A    9
91O3A
92A   10
93O7A
94A   11
95O6B
96A   12
97C6B
98A   13
99O7B
100A   14
101C5B
102A   15
103N5B
104A   16
105C4B
106A   17
107C3B
108A   18
109C2B
110A   19
111O2B
112A   20
113N1B
114A   21
115C1C
116A   22
117C3C
118A   23
119O2C
120A   24
121C2C
122A   25
123O3C
124A   26
125C4C
126A   27
127C9C
128A   28
129C8C
130A   29
131C7C
132A   30
133C6C
134A   31
135C5C
136A   32
137N8C
138A   33
139O8C
140A   34
141O9C
142M  END
143>  <InstanceId>
1441C72_EPY_A_220
145
146>  <ChemCompId>
147EPY
148
149>  <PdbId>
1501C72
151
152>  <ChainId>
153A
154
155>  <ResidueNumber>
156220
157
158>  <InsertionCode>
159
160
161>  <Model>
1621
163
164>  <AltIds>
165
166
167>  <MissingHeavyAtoms>
1680
169
170>  <ObservedFormula>
171C19 N4 O10 S
172
173>  <Name>
1741-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
175
176>  <SystematicName>
177(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
178
179>  <Synonyms>
180
181
182>  <Type>
183NON-POLYMER
184
185>  <Formula>
186C19 H26 N4 O10 S
187
188>  <MolecularWeight>
189502.496
190
191>  <ModifiedDate>
1922011-06-04
193
194>  <Parent>
195
196
197>  <OneLetterCode>
198
199
200>  <SubcomponentList>
201
202
203>  <AmbiguousFlag>
204N
205
206>  <InChI>
207InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1
208
209>  <InChIKey>
210YWXHXYSGHBAIBL-KKUMJFAQSA-N
211
212>  <SMILES>
213c1cc(ccc1[N+](=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
214
215$$$$
216