11GLQ_GTB_A_210
2  RCSB PDB12061702373D
3Coordinates from PDB:1GLQ:A:210 Model:1 without hydrogens
4 30 30  0  0  0  0            999 V2000
5   60.2710   10.3730   10.0540   N 0  0  0  0  0  0  0  0  0  0  0  0
6   59.8890    9.0110   10.1120   C 0  0  0  0  0  0  0  0  0  0  0  0
7   59.9170    8.6840    8.6190   C 0  0  0  0  0  0  0  0  0  0  0  0
8   60.1810    7.5330    8.2770   O 0  0  0  0  0  0  0  0  0  0  0  0
9   59.7360    9.5830    7.7740   O 0  0  0  0  0  0  0  0  0  0  0  0
10   58.5070    8.9020   10.6760   C 0  0  0  0  0  0  0  0  0  0  0  0
11   58.1350    7.4420   10.8010   C 0  0  0  0  0  0  0  0  0  0  0  0
12   56.8070    7.1960   11.4700   C 0  0  0  0  0  0  0  0  0  0  0  0
13   56.0640    8.1030   11.8410   O 0  0  0  0  0  0  0  0  0  0  0  0
14   56.6660    5.9050   11.7150   N 0  0  0  0  0  0  0  0  0  0  0  0
15   55.4590    5.3220   12.2760   C 0  0  0  0  0  0  0  0  0  0  0  0
16   55.8100    4.3740   13.3860   C 0  0  0  0  0  0  0  0  0  0  0  0
17   56.7760    3.6310   13.1970   O 0  0  0  0  0  0  0  0  0  0  0  0
18   54.7080    4.5330   11.1980   C 0  0  0  0  0  0  0  0  0  0  0  0
19   54.0370    5.5530    9.8410   S 0  0  0  0  0  0  0  0  0  0  0  0
20   55.0640    4.3310   14.4860   N 0  0  0  0  0  0  0  0  0  0  0  0
21   55.3080    3.2900   15.4680   C 0  0  0  0  0  0  0  0  0  0  0  0
22   55.7300    3.8870   16.7850   C 0  0  0  0  0  0  0  0  0  0  0  0
23   55.7500    3.1400   17.7720   O 0  0  0  0  0  0  0  0  0  0  0  0
24   56.0040    5.1010   16.8170   O 0  0  0  0  0  0  0  0  0  0  0  0
25   52.4410    5.9310   10.6290   C 0  0  0  0  0  0  0  0  0  0  0  0
26   51.6320    4.6700   10.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
27   51.2900    4.3320   12.2300   C 0  0  0  0  0  0  0  0  0  0  0  0
28   50.5790    3.1690   12.4830   C 0  0  0  0  0  0  0  0  0  0  0  0
29   50.2170    2.3270   11.4270   C 0  0  0  0  0  0  0  0  0  0  0  0
30   49.5080    1.0300   11.6930   N 0  3  0  0  0  0  0  0  0  0  0  0
31   49.3110    0.6860   12.8350   O 0  5  0  0  0  0  0  0  0  0  0  0
32   49.2210    0.2700   10.7880   O 0  0  0  0  0  0  0  0  0  0  0  0
33   50.5360    2.6870   10.1190   C 0  0  0  0  0  0  0  0  0  0  0  0
34   51.2520    3.8440    9.8720   C 0  0  0  0  0  0  0  0  0  0  0  0
35  1  2  1  0  0  0  0
36  2  3  1  0  0  0  0
37  2  6  1  0  0  0  0
38  3  4  2  0  0  0  0
39  3  5  1  0  0  0  0
40  6  7  1  0  0  0  0
41  7  8  1  0  0  0  0
42  8  9  2  0  0  0  0
43  8 10  1  0  0  0  0
44 10 11  1  0  0  0  0
45 11 12  1  0  0  0  0
46 11 14  1  0  0  0  0
47 12 13  2  0  0  0  0
48 12 16  1  0  0  0  0
49 14 15  1  0  0  0  0
50 15 21  1  0  0  0  0
51 16 17  1  0  0  0  0
52 17 18  1  0  0  0  0
53 18 19  2  0  0  0  0
54 18 20  1  0  0  0  0
55 21 22  1  0  0  0  0
56 22 23  2  0  0  0  0
57 22 30  1  0  0  0  0
58 23 24  1  0  0  0  0
59 24 25  2  0  0  0  0
60 25 26  1  0  0  0  0
61 25 29  1  0  0  0  0
62 26 27  1  0  0  0  0
63 26 28  2  0  0  0  0
64 29 30  2  0  0  0  0
65M  CHG  2  26   1  27  -1
66A    1
67N1
68A    2
69CA1
70A    3
71C1
72A    4
73O11
74A    5
75O12
76A    6
77CB1
78A    7
79CG1
80A    8
81CD1
82A    9
83OE1
84A   10
85N2
86A   11
87CA2
88A   12
89C2
90A   13
91O2
92A   14
93CB2
94A   15
95SG2
96A   16
97N3
98A   17
99CA3
100A   18
101C3
102A   19
103O31
104A   20
105O32
106A   21
107C'
108A   22
109C1'
110A   23
111C2'
112A   24
113C3'
114A   25
115C4'
116A   26
117N41
118A   27
119O41
120A   28
121O42
122A   29
123C5'
124A   30
125C6'
126M  END
127>  <InstanceId>
1281GLQ_GTB_A_210
129
130>  <ChemCompId>
131GTB
132
133>  <PdbId>
1341GLQ
135
136>  <ChainId>
137A
138
139>  <ResidueNumber>
140210
141
142>  <InsertionCode>
143
144
145>  <Model>
1461
147
148>  <AltIds>
149
150
151>  <MissingHeavyAtoms>
1520
153
154>  <ObservedFormula>
155C17 N4 O8 S
156
157>  <Name>
158S-(P-NITROBENZYL)GLUTATHIONE
159
160>  <SystematicName>
161(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
162
163>  <Synonyms>
164
165
166>  <Type>
167NON-POLYMER
168
169>  <Formula>
170C17 H22 N4 O8 S
171
172>  <MolecularWeight>
173442.444
174
175>  <ModifiedDate>
1762011-06-04
177
178>  <Parent>
179
180
181>  <OneLetterCode>
182
183
184>  <SubcomponentList>
185
186
187>  <AmbiguousFlag>
188N
189
190>  <InChI>
191InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
192
193>  <InChIKey>
194OAWORKDPTSAMBZ-STQMWFEESA-N
195
196>  <SMILES>
197c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
198
199$$$$
200