COMPOUND: C04418
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Entry
C04418 Compound
Name
N-Acetyl-L-phenylalanyl-L-diiodotyrosine;
N-Acetylphenylalanyl-3,5-diiodotyrosine
Formula
C20H20I2N2O5
Exact mass
621.9462
Mol weight
622.1921
Structure
Mol file
KCF file
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CAS:
3786-08-1
PubChem:
7050
ChEBI:
28253
NIKKAJI:
J207.953D
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KCF data
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ATOM 29
1 C8y C 18.1300 -13.6500
2 C8y C 18.1300 -15.0500
3 C8y C 19.3424 -15.7500
4 C8x C 20.5549 -15.0500
5 C8y C 20.5549 -13.6500
6 C8x C 19.3424 -12.9500
7 X I 16.9176 -12.9500
8 O1a O 16.9176 -15.7500
9 X I 19.3424 -17.1498
10 C1b C 21.7924 -12.9500
11 C1c C 23.0049 -13.6500
12 N1b N 24.2424 -12.9500
13 C5a C 25.4549 -13.6500
14 C1c C 26.6673 -12.9500
15 C1b C 27.8797 -13.6500
16 C8y C 29.0922 -12.9500
17 C6a C 22.9987 -15.0497
18 O6a O 21.8069 -15.7312
19 O6a O 24.2314 -15.7688
20 O5a O 25.4549 -15.0498
21 N1b N 26.6673 -11.5500
22 C5a C 25.4569 -10.8512
23 C1a C 24.2624 -11.5410
24 O5a O 25.4568 -9.4502
25 C8x C 30.3253 -13.6622
26 C8x C 31.5379 -12.9624
27 C8x C 31.5381 -11.5624
28 C8x C 30.3050 -10.8502
29 C8x C 29.0924 -11.5500
BOND 30
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 1 7 1
8 2 8 1
9 3 9 1
10 5 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 11 17 1 #Down
18 17 18 2
19 17 19 1
20 13 20 2
21 14 21 1 #Up
22 21 22 1
23 22 23 1
24 22 24 2
25 16 25 2
26 25 26 1
27 26 27 2
28 27 28 1
29 28 29 2
30 16 29 1
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