COMPOUND: C21767
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Entry
C21767 Compound
Name
Pyridinium-3,5-bisthiocarboxylate mononucleotide;
P2TMN;
Pyridin-1-ium-3,5-bisthiocarboxylate mononucleotide
Formula
C12H15NO9PS2
Exact mass
411.9926
Mol weight
412.3526
Structure
Mol file
KCF file
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Reaction
R11921
R12065
Enzyme
4.4.1.37
4.99.1.12
Other DBs
PubChem:
354264358
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KCF data
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ATOM 25
1 N5y N 20.6260 -15.3768 #+
2 C1y C 19.3431 -15.7967
3 O2x O 18.2001 -14.9394
4 C1y C 18.9115 -17.0505
5 C1y C 17.0922 -15.7383
6 C1y C 17.5236 -17.0505
7 O1a O 19.5706 -18.1876
8 C1b C 15.7684 -15.3069
9 O1a O 17.0746 -18.3743
10 O2b O 14.7304 -16.2340
11 P1b P 13.3308 -16.2340
12 O1c O 13.3251 -17.6336
13 O1c O 11.9372 -16.2340
14 O1c O 13.3251 -14.8403
15 C8x C 21.6933 -16.3336
16 C8y C 23.0238 -15.8981
17 C8x C 23.3119 -14.5280
18 C8y C 22.2446 -13.5713
19 C8x C 20.9141 -14.0068
20 C5a C 22.5317 -12.2066
21 O5a O 23.8775 -11.7664
22 S1a S 21.4808 -11.2645
23 C5a C 24.0656 -16.8320
24 O5a O 25.4185 -16.3897
25 S1a S 23.7846 -18.1685
BOND 26
1 2 1 1 #Up
2 2 3 1
3 2 4 1
4 3 5 1
5 4 6 1
6 4 7 1 #Down
7 5 8 1 #Up
8 6 9 1 #Down
9 8 10 1
10 10 11 1
11 11 12 1
12 11 13 1
13 11 14 2
14 5 6 1
15 1 15 2
16 15 16 1
17 16 17 2
18 17 18 1
19 18 19 2
20 1 19 1
21 18 20 1
22 20 21 2
23 20 22 1
24 16 23 1
25 23 24 2
26 23 25 1
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