COMPOUND: C11175
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Entry
C11175 Compound
Name
S-(2,4-Dinitrophenyl)glutathione
Formula
C16H19N5O10S
Exact mass
473.0853
Mol weight
473.4146
Structure
Mol file
KCF file
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Other DBs
CAS:
26289-39-4
PubChem:
13357
ChEBI:
8927
PDB-CCD:
GDN
[
PDBj
]
NIKKAJI:
J371.897B
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KCF data
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ATOM 32
1 C8y C 27.7340 -22.7267
2 C8x C 28.9746 -21.9948
3 C8y C 28.9604 -20.5507
4 C8y C 27.7091 -19.8446
5 C8x C 26.4613 -20.5766
6 C8x C 26.4720 -22.0145
7 N2b N 27.7488 -24.1784 #+
8 N2b N 30.2076 -19.8302 #+
9 O3a O 26.4347 -25.0564 #-
10 O3a O 28.9980 -24.8948
11 O3a O 31.4640 -20.5466 #-
12 O3a O 30.2664 -18.3915
13 C1c C 28.9477 -16.1301
14 N1b N 27.8069 -15.4773
15 C1b C 28.9653 -17.6884
16 C5a C 30.0825 -15.4773
17 C5a C 26.6721 -16.1301
18 S2a S 27.7133 -18.3997
19 O5a O 30.0825 -14.1670
20 C1b C 25.5374 -15.4773
21 O5a O 26.6721 -17.4475
22 C1b C 24.3966 -16.1301
23 C1c C 23.2690 -15.4773
24 C6a C 22.1282 -16.1301
25 N1a N 23.2690 -14.1670
26 O6a O 20.9934 -15.4715
27 O6a O 22.1342 -17.4475
28 N1b N 31.3124 -16.1700
29 C1b C 32.5249 -15.4700
30 C6a C 33.7373 -16.1700
31 O6a O 34.9497 -15.4700
32 O6a O 33.7373 -17.5700
BOND 32
1 7 10 2
2 6 1 1
3 8 11 1
4 1 7 1
5 1 2 2
6 8 12 2
7 3 8 1
8 2 3 1
9 3 4 2
10 4 5 1
11 7 9 1
12 5 6 2
13 13 14 1
14 13 15 1 #Down
15 13 16 1
16 14 17 1
17 15 18 1
18 16 19 2
19 17 20 1
20 17 21 2
21 20 22 1
22 22 23 1
23 23 24 1 #Up
24 23 25 1
25 24 26 1
26 24 27 2
27 18 4 1
28 16 28 1
29 28 29 1
30 29 30 1
31 30 31 1
32 30 32 2
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