COMPOUND: C04883
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Entry
C04883 Compound
Name
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone;
(+/-)-Bunolol
Formula
C17H25NO3
Exact mass
291.1834
Mol weight
291.3853
Structure
Mol file
KCF file
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Reaction
R04623
Enzyme
1.1.1.160
Other DBs
PubChem:
7435
ChEBI:
29110
NIKKAJI:
J244.590E
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KCF data
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ATOM 21
1 C8y C 19.0776 -16.5343
2 C8y C 17.8622 -15.8365
3 C8y C 20.2871 -15.8365
4 C1x C 19.0776 -17.9301
5 C8x C 17.8622 -14.4350
6 C5x C 16.6468 -16.5343
7 C8x C 20.2871 -14.4350
8 O2a O 21.4969 -16.5284
9 C1x C 17.8678 -18.6395
10 C8x C 19.0776 -13.7370
11 C1x C 16.6524 -17.9358
12 O5x O 15.4370 -15.8423
13 C1b C 22.7006 -15.8365
14 C1c C 23.9159 -16.5284
15 C1b C 25.1257 -15.8308
16 O1a O 23.9159 -17.9301
17 N1b N 26.3412 -16.5284
18 C1d C 27.5508 -15.8308
19 C1a C 28.7879 -16.5458
20 C1a C 27.5517 -14.4487
21 C1a C 28.7759 -15.1240
BOND 22
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 1
10 6 11 1
11 6 12 2
12 8 13 1
13 13 14 1
14 14 15 1
15 14 16 1 #Either
16 15 17 1
17 17 18 1
18 7 10 2
19 9 11 1
20 18 19 1
21 18 20 1
22 18 21 1
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