| Entry |
|
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| Name |
Uproleselan sodium (USAN) |
|---|
| Formula |
C60H108N3O27. Na
|
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| Exact mass |
1325.7068
|
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| Mol weight |
1326.49
|
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| Structure |
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| Simcomp |
|
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| Remark |
|
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| Efficacy |
Antineoplastic, Selectin inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Cell surface molecules and ligands
Cell adhesion molecules: other families
Selectins
SELE (CD62E)
D11310 Uproleselan sodium (USAN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 91
1 C1x C 1.7179 -11.8477
2 C1x C 1.7179 -13.2604
3 C1x C 2.9412 -13.9667
4 C1y C 4.1646 -13.2604
5 C1x C 4.1646 -11.8477
6 C1x C 2.9412 -11.1414
7 C1b C 5.4068 -13.9778
8 C1c C 5.4068 -15.3904
9 C6a C 4.1763 -16.1010
10 O2a O 6.6133 -16.0869
11 O6a O 2.9566 -15.3969
12 O6a O 4.1765 -17.4981 #-
13 C1y C 7.8207 -15.3896
14 C1y C 9.0182 -16.0809
15 C1y C 10.2416 -15.3745
16 O2x O 10.2414 -13.9618
17 C1y C 9.0438 -13.2706
18 C1y C 7.8205 -13.9770
19 O1a O 6.5715 -13.2558
20 C1b C 9.0436 -11.8478
21 O1a O 7.8350 -11.1503
22 O2a O 11.4841 -16.0918
23 N1b N 9.0184 -17.4980
24 C5a C 10.2227 -18.1933
25 C1a C 11.4193 -17.5023
26 O5a O 10.2230 -19.6169
27 C1y C 12.6957 -15.3921
28 C1y C 13.8911 -16.0822
29 C1y C 15.1144 -15.3759
30 C1x C 15.1143 -13.9632
31 C1y C 13.9189 -13.2731
32 C1x C 12.6956 -13.9795
33 O2a O 13.8912 -17.4980
34 C1y C 15.0960 -18.1938
35 C1y C 15.0961 -19.6169
36 C1y C 16.3196 -20.3231
37 C1y C 17.5429 -19.6167
38 C1y C 17.5427 -18.1935
39 O2x O 16.3193 -17.4872
40 C1b C 16.3568 -16.0932
41 C1a C 17.5696 -15.3929
42 C5a C 13.9187 -11.8478
43 O5a O 12.7090 -11.1496
44 N1b N 15.1558 -11.1334
45 C1b C 16.3691 -11.8337
46 C1b C 17.5634 -11.1441
47 N1b N 18.7675 -11.8392
48 C5a C 19.9665 -11.1468
49 C1b C 21.1682 -11.8406
50 O5a O 19.9665 -9.7290
51 C1a C 18.7587 -17.4914
52 O1a O 18.7638 -20.3214
53 O1a O 16.3197 -21.7360
54 O1a O 13.8512 -20.3361
55 C1b C 22.3683 -11.1475
56 O2a O 23.5695 -11.8410
57 C1b C 24.7699 -11.1477
58 C1b C 25.9708 -11.8411
59 O2a O 27.1714 -11.1477
60 C1b C 28.3723 -11.8411
61 C1b C 29.5728 -11.1478
62 O2a O 30.7737 -11.8411
63 C1b C 31.9743 -11.1478
64 C1b C 33.1752 -11.8411
65 O2a O 34.3757 -11.1478
66 C1b C 35.5767 -11.8411
67 C1b C 36.7772 -11.1478
68 O2a O 37.9781 -11.8411
69 C1b C 39.1787 -11.1478
70 C1b C 40.3796 -11.8411
71 O2a O 41.5801 -11.1478
72 C1b C 42.7811 -11.8411
73 C1b C 43.9816 -11.1478
74 O2a O 45.1825 -11.8411
75 C1b C 46.3830 -11.1478
76 C1b C 47.5840 -11.8411
77 O2a O 48.7845 -11.1478
78 C1b C 49.9854 -11.8411
79 C1b C 51.1860 -11.1478
80 O2a O 52.3869 -11.8411
81 C1b C 53.5874 -11.1478
82 C1b C 54.7884 -11.8411
83 O2a O 55.9889 -11.1478
84 C1b C 57.1898 -11.8411
85 C1b C 58.3905 -11.1478
86 O2a O 59.5913 -11.8411
87 C1b C 60.7919 -11.1478
88 C1b C 61.9928 -11.8411
89 O2a O 63.1934 -11.1478
90 C1a C 64.3942 -11.8411
91 Z Na 3.7800 -19.9500 #+
BOND 93
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 8 7 1 #Down
9 8 9 1
10 8 10 1
11 9 11 2
12 9 12 1
13 13 10 1 #Up
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 13 18 1
20 18 19 1 #Up
21 17 20 1 #Up
22 20 21 1
23 15 22 1 #Up
24 14 23 1 #Down
25 23 24 1
26 24 25 1
27 24 26 2
28 27 22 1 #Down
29 27 28 1
30 28 29 1
31 29 30 1
32 30 31 1
33 31 32 1
34 27 32 1
35 28 33 1 #Up
36 34 33 1 #Down
37 34 35 1
38 35 36 1
39 36 37 1
40 37 38 1
41 34 39 1
42 38 39 1
43 29 40 1 #Down
44 40 41 1
45 31 42 1 #Down
46 42 43 2
47 42 44 1
48 44 45 1
49 45 46 1
50 46 47 1
51 47 48 1
52 48 49 1
53 48 50 2
54 38 51 1 #Up
55 37 52 1 #Up
56 36 53 1 #Up
57 35 54 1 #Down
58 49 55 1
59 55 56 1
60 56 57 1
61 57 58 1
62 58 59 1
63 59 60 1
64 60 61 1
65 61 62 1
66 62 63 1
67 63 64 1
68 64 65 1
69 65 66 1
70 66 67 1
71 67 68 1
72 68 69 1
73 69 70 1
74 70 71 1
75 71 72 1
76 72 73 1
77 73 74 1
78 74 75 1
79 75 76 1
80 76 77 1
81 77 78 1
82 78 79 1
83 79 80 1
84 80 81 1
85 81 82 1
86 82 83 1
87 83 84 1
88 84 85 1
89 85 86 1
90 86 87 1
91 87 88 1
92 88 89 1
93 89 90 1
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