COMPOUND: C06491
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Entry
C06491 Compound
Name
Compound WIN VIII;
5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyloxymethyleneoxymethyl)isoxazole
Formula
C21H26Cl2N2O6
Exact mass
472.1168
Mol weight
473.3469
Structure
Mol file
KCF file
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Other DBs
PubChem:
8722
ChEBI:
190277
PDB-CCD:
W42
[
PDBj
]
NIKKAJI:
J470.568H
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KCF data
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ATOM 31
1 C8y C 33.0396 -16.1493
2 C2y C 34.2417 -15.4430
3 C8x C 33.0396 -17.5478
4 C8x C 31.8335 -15.4501
5 N2x N 35.6426 -15.4362
6 O2x O 33.8042 -14.1068
7 C8y C 31.8335 -18.2527
8 C8y C 30.6858 -16.1493
9 C1x C 36.0737 -14.1012
10 C1x C 34.9331 -13.2769
11 C8y C 30.6275 -17.5535
12 X Cl 31.8335 -19.6512
13 X Cl 29.4097 -15.4558
14 O2a O 29.4097 -18.2586
15 C1b C 28.1976 -17.5535
16 C1b C 26.9798 -18.2586
17 C1b C 25.7679 -17.5535
18 C1b C 24.5558 -18.2586
19 C1b C 23.3439 -17.5535
20 C8y C 22.1341 -18.2613
21 C8x C 21.7152 -19.5851
22 O2x O 20.9945 -17.4339
23 C8y C 20.3153 -19.5967
24 N5x N 19.8669 -18.2683
25 C1b C 19.0876 -20.3000
26 O2a O 17.8751 -19.6000
27 C1b C 16.6627 -20.3000
28 O2a O 15.4503 -19.6000
29 C1b C 14.2378 -20.3000
30 C1b C 13.0047 -19.5878
31 O1a O 11.7985 -20.2840
BOND 33
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 2 6 1
6 3 7 2
7 4 8 1
8 5 9 1
9 6 10 1
10 7 11 1
11 7 12 1
12 8 13 1
13 11 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 2
21 20 22 1
22 21 23 1
23 22 24 1
24 8 11 2
25 9 10 1
26 23 24 2
27 23 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 30 31 1
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