Showing NP-Card for U-77,802 (NP0020973)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:17:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | U-77,802 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | U-77,802 is found in Streptomyces and Streptomyces paulus. U-77,802 was first documented in 1988 (PMID: 3192491). Based on a literature review very few articles have been published on U-77,802. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0020973 (U-77,802)
Mrv1652307042107553D
103106 0 0 0 0 999 V2000
8.3884 -3.2275 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -2.2685 -0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8159 -0.9183 0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6892 -0.4831 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7768 0.0808 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 0.6230 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 0.4781 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 1.4398 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1059 2.6662 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 1.0401 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1557 0.8586 -1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -0.2355 0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8897 -1.4026 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.5409 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 0.4132 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 0.0212 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -0.2761 0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8702 -1.7062 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2103 4.0232 -1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5598 4.4222 -2.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 5.8219 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 6.6681 -4.0925 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 6.5036 -1.1052 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 4.8824 -0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4115 4.5238 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 1.7915 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5029 2.1065 0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8870 3.3970 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 4.0679 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6595 -2.6786 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 -2.2672 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 -1.0546 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9869 0.5788 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6303 -1.0848 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1973 -0.6870 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 1.7573 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 2.5134 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 3.5708 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 2.7980 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -0.0767 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -0.0953 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2344 -2.3225 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -1.6398 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -1.3893 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 0.4007 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1258 -2.5475 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3721 2.4960 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 1.7288 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 1.9202 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 4.0763 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 3.5861 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 5.1095 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
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21 22 1 6 0 0 0
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24 25 2 0 0 0 0
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26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
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32 21 1 0 0 0 0
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9 67 1 0 0 0 0
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11 69 1 0 0 0 0
12 70 1 1 0 0 0
13 71 1 0 0 0 0
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15 74 1 1 0 0 0
17 75 1 1 0 0 0
18 76 1 6 0 0 0
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20 78 1 1 0 0 0
22 79 1 0 0 0 0
23 80 1 0 0 0 0
23 81 1 0 0 0 0
27 82 1 0 0 0 0
31 83 1 0 0 0 0
33 84 1 0 0 0 0
35 85 1 1 0 0 0
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50 94 1 1 0 0 0
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52 98 1 0 0 0 0
52 99 1 0 0 0 0
53100 1 1 0 0 0
55101 1 0 0 0 0
55102 1 0 0 0 0
55103 1 0 0 0 0
M END
3D MOL for NP0020973 (U-77,802)
RDKit 3D
103106 0 0 0 0 0 0 0 0999 V2000
8.3884 -3.2275 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -2.2685 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8159 -0.9183 0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6892 -0.4831 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7768 0.0808 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 0.6230 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 0.4781 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 1.4398 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1059 2.6662 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 1.0401 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1557 0.8586 -1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -0.2355 0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8897 -1.4026 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.5409 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 0.4132 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 0.0212 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8702 -1.7062 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
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51 95 1 0
51 96 1 0
51 97 1 0
52 98 1 0
52 99 1 0
53100 1 1
55101 1 0
55102 1 0
55103 1 0
M END
3D SDF for NP0020973 (U-77,802)
Mrv1652307042107553D
103106 0 0 0 0 999 V2000
8.3884 -3.2275 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -2.2685 -0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8159 -0.9183 0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6892 -0.4831 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7768 0.0808 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 0.6230 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 0.4781 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 1.4398 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1059 2.6662 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 1.0401 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1557 0.8586 -1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -0.2355 0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8897 -1.4026 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.5409 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 0.4132 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 0.0212 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6769 2.0998 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1311 1.7915 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5029 2.1065 0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8870 3.3970 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 4.0679 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1616 -2.9939 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6595 -2.6786 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 -2.2672 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1973 -0.6870 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0475 2.5134 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0926 0.1946 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7924 3.7394 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3721 2.4960 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 1.7288 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 1.9202 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 4.0763 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 3.5861 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 5.1095 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
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3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
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20 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
28 32 2 0 0 0 0
32 33 1 0 0 0 0
20 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
35 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
15 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
53 10 1 0 0 0 0
41 17 1 0 0 0 0
50 45 1 0 0 0 0
32 21 1 0 0 0 0
1 56 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
2 59 1 0 0 0 0
2 60 1 0 0 0 0
3 61 1 1 0 0 0
4 62 1 0 0 0 0
4 63 1 0 0 0 0
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13 73 1 0 0 0 0
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17 75 1 1 0 0 0
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27 82 1 0 0 0 0
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41 91 1 6 0 0 0
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50 94 1 1 0 0 0
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53100 1 1 0 0 0
55101 1 0 0 0 0
55102 1 0 0 0 0
55103 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020973
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C1=C(O[H])[C@@](O[H])(C([H])([H])C(=O)C1=N[H])[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]2([H])N([H])C(=S)S[C@@]2([H])C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,35,39-40,45-46H,8-11H2,1-7H3,(H,36,54)(H,41,42)/b35-22+/t12-,13+,14+,15+,18-,19+,20-,23+,24-,25-,26-,28-,33+,34+/m1/s1
> <INCHI_KEY>
NDTVBSYQVXVGSK-FDLZIUOSSA-N
> <FORMULA>
C34H48N2O17S2
> <MOLECULAR_WEIGHT>
820.88
> <EXACT_MASS>
820.239440442
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
81.79843694737988
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-{[(2R)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5S)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
0.46833347123651026
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.113727247227421
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.596125232507506
> <JCHEM_PKA_STRONGEST_BASIC>
2.5020625265108873
> <JCHEM_POLAR_SURFACE_AREA>
286.98999999999995
> <JCHEM_REFRACTIVITY>
201.42199999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-{[(2R)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5S)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020973 (U-77,802)
RDKit 3D
103106 0 0 0 0 0 0 0 0999 V2000
8.3884 -3.2275 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -2.2685 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8159 -0.9183 0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6892 -0.4831 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7768 0.0808 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 0.6230 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 0.4781 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 1.4398 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1059 2.6662 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 1.0401 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1557 0.8586 -1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -0.2355 0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8897 -1.4026 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.5409 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 0.4132 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3987 0.0212 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -0.2761 0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8702 -1.7062 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8609 -2.4896 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 -2.0428 0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8967 -3.0155 -0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2109 -2.2703 -1.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -3.3982 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 -4.3722 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0970 -4.1894 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0626 -1.0482 1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 0.2089 1.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6818 1.1997 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 1.2765 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6769 2.0998 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8651 2.8079 1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3199 1.9454 0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 2.6027 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 1.9367 -1.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 4.0232 -1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5598 4.4222 -2.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 5.8219 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 6.6681 -4.0925 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 6.5036 -1.1052 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 4.8824 -0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4115 4.5238 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 1.7915 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 2.1065 0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8870 3.3970 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 4.0679 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1616 -2.9939 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8762 -3.0839 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 -4.2676 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6595 -2.6786 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 -2.2672 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 -1.0546 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9869 0.5788 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6303 -1.0848 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1973 -0.6870 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 1.7573 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 2.5134 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 3.5708 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 2.7980 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -0.0767 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -0.0953 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2344 -2.3225 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -1.6398 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -1.3893 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 0.4007 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -0.1528 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -1.8599 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 -2.5475 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -2.5892 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7679 -6.9124 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2106 -4.1048 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 0.1876 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 1.0401 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 2.2113 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2201 1.8293 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6166 1.7705 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8251 3.3104 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 0.1946 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 4.1500 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 3.7394 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 4.9148 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 4.4234 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5132 3.5278 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0164 5.2170 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 2.4960 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 1.7288 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 1.9202 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 4.0763 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 3.5861 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 5.1095 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 6
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
28 32 2 0
32 33 1 0
20 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
15 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
53 10 1 0
41 17 1 0
50 45 1 0
32 21 1 0
1 56 1 0
1 57 1 0
1 58 1 0
2 59 1 0
2 60 1 0
3 61 1 1
4 62 1 0
4 63 1 0
4 64 1 0
8 65 1 1
9 66 1 0
9 67 1 0
9 68 1 0
11 69 1 0
12 70 1 1
13 71 1 0
13 72 1 0
13 73 1 0
15 74 1 1
17 75 1 1
18 76 1 6
19 77 1 0
20 78 1 1
22 79 1 0
23 80 1 0
23 81 1 0
27 82 1 0
31 83 1 0
33 84 1 0
35 85 1 1
36 86 1 0
36 87 1 0
39 88 1 0
39 89 1 0
39 90 1 0
41 91 1 6
45 92 1 1
46 93 1 0
50 94 1 1
51 95 1 0
51 96 1 0
51 97 1 0
52 98 1 0
52 99 1 0
53100 1 1
55101 1 0
55102 1 0
55103 1 0
M END
PDB for NP0020973 (U-77,802)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.388 -3.228 -0.359 0.00 0.00 C+0 HETATM 2 C UNK 0 7.236 -2.268 -0.155 0.00 0.00 C+0 HETATM 3 C UNK 0 7.816 -0.918 0.197 0.00 0.00 C+0 HETATM 4 C UNK 0 8.689 -0.483 -0.948 0.00 0.00 C+0 HETATM 5 C UNK 0 6.777 0.081 0.541 0.00 0.00 C+0 HETATM 6 O UNK 0 6.751 0.623 1.686 0.00 0.00 O+0 HETATM 7 O UNK 0 5.787 0.478 -0.348 0.00 0.00 O+0 HETATM 8 C UNK 0 4.829 1.440 0.058 0.00 0.00 C+0 HETATM 9 C UNK 0 5.106 2.666 -0.830 0.00 0.00 C+0 HETATM 10 C UNK 0 3.429 1.040 -0.197 0.00 0.00 C+0 HETATM 11 O UNK 0 3.156 0.859 -1.558 0.00 0.00 O+0 HETATM 12 C UNK 0 2.998 -0.236 0.512 0.00 0.00 C+0 HETATM 13 C UNK 0 3.890 -1.403 0.271 0.00 0.00 C+0 HETATM 14 O UNK 0 1.738 -0.541 -0.057 0.00 0.00 O+0 HETATM 15 C UNK 0 0.775 0.413 0.262 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.399 0.021 -0.379 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.412 -0.276 0.495 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.870 -1.706 0.321 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.861 -2.490 0.904 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.170 -2.043 0.941 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.897 -3.015 -0.011 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.211 -2.270 -1.143 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.222 -3.398 0.642 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.928 -4.372 1.742 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.325 -4.269 2.909 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.109 -5.515 1.367 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.166 -6.654 1.959 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.171 -5.356 0.259 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.326 -6.498 -0.163 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.532 -6.381 -1.109 0.00 0.00 O+0 HETATM 31 O UNK 0 -2.413 -7.711 0.496 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.097 -4.189 -0.359 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.199 -4.081 -1.409 0.00 0.00 O+0 HETATM 34 O UNK 0 -4.063 -1.048 1.174 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.575 0.209 1.380 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.682 1.200 1.617 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.584 1.276 0.541 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.677 2.100 0.567 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.657 2.201 -0.574 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.865 2.808 1.604 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.669 0.582 0.260 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.320 1.945 0.190 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.537 2.603 -1.012 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.046 1.937 -1.978 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.210 4.023 -1.231 0.00 0.00 C+0 HETATM 46 N UNK 0 -2.560 4.422 -2.553 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.569 5.822 -2.736 0.00 0.00 C+0 HETATM 48 S UNK 0 -2.401 6.668 -4.093 0.00 0.00 S+0 HETATM 49 S UNK 0 -2.815 6.504 -1.105 0.00 0.00 S+0 HETATM 50 C UNK 0 -2.966 4.882 -0.233 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.412 4.524 -0.179 0.00 0.00 C+0 HETATM 52 C UNK 0 1.131 1.792 -0.256 0.00 0.00 C+0 HETATM 53 C UNK 0 2.503 2.107 0.321 0.00 0.00 C+0 HETATM 54 O UNK 0 2.887 3.397 0.112 0.00 0.00 O+0 HETATM 55 C UNK 0 2.990 4.068 1.355 0.00 0.00 C+0 HETATM 56 H UNK 0 9.162 -2.994 0.428 0.00 0.00 H+0 HETATM 57 H UNK 0 8.876 -3.084 -1.329 0.00 0.00 H+0 HETATM 58 H UNK 0 8.068 -4.268 -0.155 0.00 0.00 H+0 HETATM 59 H UNK 0 6.660 -2.679 0.716 0.00 0.00 H+0 HETATM 60 H UNK 0 6.642 -2.267 -1.076 0.00 0.00 H+0 HETATM 61 H UNK 0 8.464 -1.055 1.083 0.00 0.00 H+0 HETATM 62 H UNK 0 8.987 0.579 -0.894 0.00 0.00 H+0 HETATM 63 H UNK 0 9.630 -1.085 -0.878 0.00 0.00 H+0 HETATM 64 H UNK 0 8.197 -0.687 -1.939 0.00 0.00 H+0 HETATM 65 H UNK 0 4.991 1.757 1.083 0.00 0.00 H+0 HETATM 66 H UNK 0 6.048 2.513 -1.439 0.00 0.00 H+0 HETATM 67 H UNK 0 5.317 3.571 -0.241 0.00 0.00 H+0 HETATM 68 H UNK 0 4.319 2.798 -1.601 0.00 0.00 H+0 HETATM 69 H UNK 0 3.259 -0.077 -1.841 0.00 0.00 H+0 HETATM 70 H UNK 0 2.848 -0.095 1.583 0.00 0.00 H+0 HETATM 71 H UNK 0 3.234 -2.322 0.197 0.00 0.00 H+0 HETATM 72 H UNK 0 4.543 -1.640 1.154 0.00 0.00 H+0 HETATM 73 H UNK 0 4.439 -1.389 -0.684 0.00 0.00 H+0 HETATM 74 H UNK 0 0.603 0.401 1.362 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.114 -0.153 1.564 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.934 -1.860 -0.784 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.126 -2.547 0.242 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.040 -2.589 1.932 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.879 -2.716 -1.980 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.696 -2.500 1.045 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.856 -3.936 -0.091 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.768 -6.912 2.744 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.054 -8.432 0.167 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.211 -4.105 -1.230 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.976 0.188 2.321 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.159 1.040 2.589 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.183 2.211 1.681 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.220 1.829 -1.505 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.617 1.771 -0.292 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.825 3.310 -0.695 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.093 0.195 -0.690 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.114 4.150 -1.088 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.792 3.739 -3.335 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.447 4.915 0.727 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.789 4.423 0.854 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.513 3.528 -0.699 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.016 5.217 -0.792 0.00 0.00 H+0 HETATM 98 H UNK 0 0.372 2.496 0.100 0.00 0.00 H+0 HETATM 99 H UNK 0 1.246 1.729 -1.337 0.00 0.00 H+0 HETATM 100 H UNK 0 2.392 1.920 1.432 0.00 0.00 H+0 HETATM 101 H UNK 0 2.040 4.076 1.891 0.00 0.00 H+0 HETATM 102 H UNK 0 3.745 3.586 2.010 0.00 0.00 H+0 HETATM 103 H UNK 0 3.379 5.109 1.155 0.00 0.00 H+0 CONECT 1 2 56 57 58 CONECT 2 1 3 59 60 CONECT 3 2 4 5 61 CONECT 4 3 62 63 64 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 10 65 CONECT 9 8 66 67 68 CONECT 10 8 11 12 53 CONECT 11 10 69 CONECT 12 10 13 14 70 CONECT 13 12 71 72 73 CONECT 14 12 15 CONECT 15 14 16 52 74 CONECT 16 15 17 CONECT 17 16 18 41 75 CONECT 18 17 19 20 76 CONECT 19 18 77 CONECT 20 18 21 34 78 CONECT 21 20 22 23 32 CONECT 22 21 79 CONECT 23 21 24 80 81 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 82 CONECT 28 26 29 32 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 83 CONECT 32 28 33 21 CONECT 33 32 84 CONECT 34 20 35 CONECT 35 34 36 41 85 CONECT 36 35 37 86 87 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 88 89 90 CONECT 40 38 CONECT 41 35 42 17 91 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 92 CONECT 46 45 47 93 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 45 94 CONECT 51 50 95 96 97 CONECT 52 15 53 98 99 CONECT 53 52 54 10 100 CONECT 54 53 55 CONECT 55 54 101 102 103 CONECT 56 1 CONECT 57 1 CONECT 58 1 CONECT 59 2 CONECT 60 2 CONECT 61 3 CONECT 62 4 CONECT 63 4 CONECT 64 4 CONECT 65 8 CONECT 66 9 CONECT 67 9 CONECT 68 9 CONECT 69 11 CONECT 70 12 CONECT 71 13 CONECT 72 13 CONECT 73 13 CONECT 74 15 CONECT 75 17 CONECT 76 18 CONECT 77 19 CONECT 78 20 CONECT 79 22 CONECT 80 23 CONECT 81 23 CONECT 82 27 CONECT 83 31 CONECT 84 33 CONECT 85 35 CONECT 86 36 CONECT 87 36 CONECT 88 39 CONECT 89 39 CONECT 90 39 CONECT 91 41 CONECT 92 45 CONECT 93 46 CONECT 94 50 CONECT 95 51 CONECT 96 51 CONECT 97 51 CONECT 98 52 CONECT 99 52 CONECT 100 53 CONECT 101 55 CONECT 102 55 CONECT 103 55 MASTER 0 0 0 0 0 0 0 0 103 0 212 0 END SMILES for NP0020973 (U-77,802)[H]OC(=O)C1=C(O[H])[C@@](O[H])(C([H])([H])C(=O)C1=N[H])[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]2([H])N([H])C(=S)S[C@@]2([H])C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]1([H])O[H] INCHI for NP0020973 (U-77,802)InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,35,39-40,45-46H,8-11H2,1-7H3,(H,36,54)(H,41,42)/b35-22+/t12-,13+,14+,15+,18-,19+,20-,23+,24-,25-,26-,28-,33+,34+/m1/s1 3D Structure for NP0020973 (U-77,802) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C34H48N2O17S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 820.8800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 820.23944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-3-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-{[(2R)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5S)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-3-[(2R,3R,4R,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-{[(2R)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl]oxy}-5-[(4R,5S)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)C(=O)O[C@@H](C)[C@@]1(O)[C@H](C)O[C@@H](C[C@@H]1OC)O[C@@H]1[C@@H](O)[C@@H](O[C@H](COC(C)=O)[C@H]1OC(=O)C1NC(=S)SC1C)[C@]1(O)CC(=O)C(=N)C(C(O)=O)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,35,39-40,45-46H,8-11H2,1-7H3,(H,36,54)(H,41,42)/t12-,13?,14+,15+,18-,19+,20-,23?,24-,25-,26-,28-,33+,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NDTVBSYQVXVGSK-FDLZIUOSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021344 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443246 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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