Showing NP-Card for Oscillapeptin G (NP0023365)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:27:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oscillapeptin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oscillapeptin G is found in Cyanobacterium and Planktothrix agardhii. Oscillapeptin G was first documented in 1996 (PMID: 8984160). Based on a literature review very few articles have been published on oscillapeptin G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023365 (Oscillapeptin G)
Mrv1652307042108173D
156159 0 0 0 0 999 V2000
-2.4516 5.6996 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8470 5.8926 -0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4863 4.7177 0.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9182 5.0142 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 3.4548 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5353 3.5172 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 3.1442 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1523 4.1478 0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 1.9115 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2163 1.2761 1.7878 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6069 2.2893 2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 3.1424 3.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 4.0627 4.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4258 4.1333 4.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8351 5.0479 5.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3362 3.2856 4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9195 2.3841 3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 1.0313 -0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 1.8125 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8453 -0.6176 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5412 -3.5956 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3271 -0.4249 -1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 -2.6369 -1.5655 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1199 -2.0435 1.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4454 -1.0242 1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0193 -1.9789 -3.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5698 -5.1301 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -5.8629 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -1.2502 -2.9675 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 0.0498 -2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 0.9887 -3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 0.2124 -1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1303 -0.3010 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -0.3814 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 -0.0125 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 -0.9425 0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9092 -0.4384 2.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6971 -0.9715 3.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5984 -2.4300 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 -3.0736 4.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -3.1542 2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -0.6743 0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 -1.5515 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8838 -1.3142 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4941 -0.1550 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5986 -0.4043 1.5679 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1399 0.7608 2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2115 1.6603 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6411 2.7793 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9980 2.9426 3.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4740 4.0547 4.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 2.0397 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 0.9160 2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1448 -1.4329 -1.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2322 0.9068 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 3.0733 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 4.7384 4.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3802 3.3221 4.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6509 1.7247 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 1.8508 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8480 2.8452 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9943 1.3896 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 -2.3524 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 -1.7646 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7930 -1.1697 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5738 -2.6119 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8559 -2.8664 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6776 -3.4563 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0239 -4.6059 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -6.2337 -4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1022 -4.7079 -4.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4656 -6.4391 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3274 -1.4125 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 -0.5445 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6025 -0.5842 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 -2.0600 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 0.6613 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8537 -0.8215 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 -0.5478 4.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -0.6679 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -2.6054 5.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -3.9932 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 0.2229 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4496 -2.2581 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 0.7367 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4679 0.1436 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3914 -1.2249 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6895 -0.7437 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 1.5209 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9735 3.5200 3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6148 4.0231 5.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9853 2.1445 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1641 0.1718 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7237 -0.7137 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -2.4698 -4.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1600 -0.3178 -4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3392 3.5649 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
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63 64 2 0 0 0 0
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64 66 1 0 0 0 0
66 67 2 0 0 0 0
58 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
45 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 5 1 0 0 0 0
17 11 1 0 0 0 0
32 26 1 0 0 0 0
67 61 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 6 0 0 0
6 90 1 0 0 0 0
9 91 1 1 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
15 96 1 0 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
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22102 1 6 0 0 0
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24105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 0 0 0 0
29108 1 6 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
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76156 1 0 0 0 0
M END
3D MOL for NP0023365 (Oscillapeptin G)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
-2.4516 5.6996 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8470 5.8926 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 4.7177 0.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9182 5.0142 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 3.4548 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5353 3.5172 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 3.1442 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1523 4.1478 0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 1.9115 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2163 1.2761 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 2.2893 2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 3.1424 3.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 4.0627 4.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4258 4.1333 4.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8351 5.0479 5.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3362 3.2856 4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9195 2.3841 3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 1.0313 -0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 1.8125 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 -0.3123 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8453 -0.6176 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0723 -1.5468 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8584 -2.2061 0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3364 -2.1747 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5412 -3.5956 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1199 -2.0435 1.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4454 -1.0242 1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3972 -2.3553 -3.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0728 -4.7432 -2.5337 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5698 -5.1301 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -5.8629 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -1.2502 -2.9675 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 0.0498 -2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 0.9887 -3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 0.2124 -1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1303 -0.3010 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -0.3814 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 -0.0125 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 -0.9425 0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9092 -0.4384 2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6971 -0.9715 3.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 -2.4300 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 -3.0736 4.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -3.1542 2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -0.6743 0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 -1.5515 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
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76156 1 0
M END
3D SDF for NP0023365 (Oscillapeptin G)
Mrv1652307042108173D
156159 0 0 0 0 999 V2000
-2.4516 5.6996 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1330 2.7377 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 3.5649 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 2.3307 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
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58 59 1 0 0 0 0
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60 61 1 0 0 0 0
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17 11 1 0 0 0 0
32 26 1 0 0 0 0
67 61 1 0 0 0 0
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3 85 1 1 0 0 0
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22102 1 6 0 0 0
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25107 1 0 0 0 0
29108 1 6 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 1 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
37116 1 6 0 0 0
38117 1 0 0 0 0
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39119 1 6 0 0 0
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40121 1 0 0 0 0
40122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 0 0 0 0
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50131 1 0 0 0 0
51132 1 0 0 0 0
51133 1 0 0 0 0
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53135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 1 0 0 0
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59139 1 0 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
62142 1 0 0 0 0
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65144 1 0 0 0 0
66145 1 0 0 0 0
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73151 1 0 0 0 0
74152 1 0 0 0 0
75153 1 1 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023365
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H77N9O17/c1-8-27(4)42-53(78)79-29(6)43(60-46(71)35(19-21-40(54)68)55-45(70)34(56-49(74)39(67)25-63)18-13-30-9-14-32(65)15-10-30)50(75)58-37(23-26(2)3)47(72)57-36-20-22-41(69)62(51(36)76)44(28(5)64)52(77)61(7)38(48(73)59-42)24-31-11-16-33(66)17-12-31/h9-12,14-17,26-29,34-39,41-44,63-67,69H,8,13,18-25H2,1-7H3,(H2,54,68)(H,55,70)(H,56,74)(H,57,72)(H,58,75)(H,59,73)(H,60,71)/t27-,28-,29-,34+,35+,36+,37+,38+,39-,41-,42+,43+,44+/m1/s1
> <INCHI_KEY>
QLOMTVNWPCVFDT-ZWQHHCIOSA-N
> <FORMULA>
C53H77N9O17
> <MOLECULAR_WEIGHT>
1112.245
> <EXACT_MASS>
1111.543742055
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
115.38031793107919
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-(4-hydroxyphenyl)butanamido]pentanediamide
> <ALOGPS_LOGP>
0.58
> <JCHEM_LOGP>
-1.9275025059999997
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.79590547787402
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199924725792533
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289002364045
> <JCHEM_POLAR_SURFACE_AREA>
405.99
> <JCHEM_REFRACTIVITY>
278.6052000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-(4-hydroxyphenyl)butanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023365 (Oscillapeptin G)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
-2.4516 5.6996 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8470 5.8926 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2115 1.6603 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5075 0.9160 2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
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64 66 1 0
66 67 2 0
58 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
45 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 2 0
78 5 1 0
17 11 1 0
32 26 1 0
67 61 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 1
4 86 1 0
4 87 1 0
4 88 1 0
5 89 1 6
6 90 1 0
9 91 1 1
10 92 1 0
10 93 1 0
12 94 1 0
13 95 1 0
15 96 1 0
16 97 1 0
17 98 1 0
19 99 1 0
19100 1 0
19101 1 0
22102 1 6
23103 1 1
24104 1 0
24105 1 0
24106 1 0
25107 1 0
29108 1 6
30109 1 0
30110 1 0
31111 1 0
31112 1 0
32113 1 1
33114 1 0
34115 1 0
37116 1 6
38117 1 0
38118 1 0
39119 1 6
40120 1 0
40121 1 0
40122 1 0
41123 1 0
41124 1 0
41125 1 0
42126 1 0
45127 1 6
46128 1 0
49129 1 1
50130 1 0
50131 1 0
51132 1 0
51133 1 0
53134 1 0
53135 1 0
55136 1 0
58137 1 1
59138 1 0
59139 1 0
60140 1 0
60141 1 0
62142 1 0
63143 1 0
65144 1 0
66145 1 0
67146 1 0
68147 1 0
71148 1 6
72149 1 0
73150 1 0
73151 1 0
74152 1 0
75153 1 1
76154 1 0
76155 1 0
76156 1 0
M END
PDB for NP0023365 (Oscillapeptin G)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 -2.452 5.700 -2.178 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.847 5.893 -0.747 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.486 4.718 0.109 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.918 5.014 1.514 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.112 3.455 -0.455 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.535 3.517 -0.525 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.621 3.144 0.212 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.152 4.148 0.911 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.402 1.912 0.462 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.216 1.276 1.788 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.607 2.289 2.829 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.705 3.142 3.414 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.094 4.063 4.378 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.426 4.133 4.773 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.835 5.048 5.737 0.00 0.00 O+0 HETATM 16 C UNK 0 -8.336 3.286 4.195 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.920 2.384 3.240 0.00 0.00 C+0 HETATM 18 N UNK 0 -6.528 1.031 -0.684 0.00 0.00 N+0 HETATM 19 C UNK 0 -6.405 1.813 -1.954 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.753 -0.312 -0.820 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.845 -0.618 -1.495 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.072 -1.547 -0.403 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.858 -2.206 0.701 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.336 -2.175 0.375 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.541 -3.596 0.736 0.00 0.00 O+0 HETATM 26 N UNK 0 -4.668 -1.601 -0.277 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.721 -1.361 -1.267 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.327 -0.425 -1.994 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.889 -2.637 -1.565 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.168 -2.912 -0.322 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.177 -3.215 0.775 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.120 -2.043 1.040 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.445 -1.024 1.692 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.200 -2.517 -2.809 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.019 -1.979 -3.247 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.089 -0.889 -3.956 0.00 0.00 O+0 HETATM 37 C UNK 0 0.397 -2.355 -3.112 0.00 0.00 C+0 HETATM 38 C UNK 0 0.755 -3.418 -2.147 0.00 0.00 C+0 HETATM 39 C UNK 0 0.073 -4.743 -2.534 0.00 0.00 C+0 HETATM 40 C UNK 0 0.570 -5.130 -3.928 0.00 0.00 C+0 HETATM 41 C UNK 0 0.452 -5.863 -1.604 0.00 0.00 C+0 HETATM 42 N UNK 0 1.307 -1.250 -2.967 0.00 0.00 N+0 HETATM 43 C UNK 0 1.034 0.050 -2.456 0.00 0.00 C+0 HETATM 44 O UNK 0 1.466 0.989 -3.165 0.00 0.00 O+0 HETATM 45 C UNK 0 0.288 0.212 -1.167 0.00 0.00 C+0 HETATM 46 N UNK 0 1.130 -0.301 -0.063 0.00 0.00 N+0 HETATM 47 C UNK 0 2.517 -0.381 -0.178 0.00 0.00 C+0 HETATM 48 O UNK 0 3.168 -0.013 -1.185 0.00 0.00 O+0 HETATM 49 C UNK 0 3.341 -0.943 0.954 0.00 0.00 C+0 HETATM 50 C UNK 0 2.909 -0.438 2.273 0.00 0.00 C+0 HETATM 51 C UNK 0 3.697 -0.972 3.440 0.00 0.00 C+0 HETATM 52 C UNK 0 3.598 -2.430 3.571 0.00 0.00 C+0 HETATM 53 N UNK 0 4.336 -3.074 4.625 0.00 0.00 N+0 HETATM 54 O UNK 0 2.908 -3.154 2.818 0.00 0.00 O+0 HETATM 55 N UNK 0 4.709 -0.674 0.590 0.00 0.00 N+0 HETATM 56 C UNK 0 5.479 -1.552 -0.207 0.00 0.00 C+0 HETATM 57 O UNK 0 4.966 -2.637 -0.659 0.00 0.00 O+0 HETATM 58 C UNK 0 6.884 -1.314 -0.598 0.00 0.00 C+0 HETATM 59 C UNK 0 7.494 -0.155 0.096 0.00 0.00 C+0 HETATM 60 C UNK 0 7.599 -0.404 1.568 0.00 0.00 C+0 HETATM 61 C UNK 0 8.140 0.761 2.304 0.00 0.00 C+0 HETATM 62 C UNK 0 7.212 1.660 2.796 0.00 0.00 C+0 HETATM 63 C UNK 0 7.641 2.779 3.492 0.00 0.00 C+0 HETATM 64 C UNK 0 8.998 2.943 3.662 0.00 0.00 C+0 HETATM 65 O UNK 0 9.474 4.055 4.356 0.00 0.00 O+0 HETATM 66 C UNK 0 9.931 2.040 3.168 0.00 0.00 C+0 HETATM 67 C UNK 0 9.508 0.916 2.470 0.00 0.00 C+0 HETATM 68 N UNK 0 7.145 -1.433 -1.996 0.00 0.00 N+0 HETATM 69 C UNK 0 7.926 -2.432 -2.624 0.00 0.00 C+0 HETATM 70 O UNK 0 8.457 -3.329 -1.925 0.00 0.00 O+0 HETATM 71 C UNK 0 8.143 -2.460 -4.097 0.00 0.00 C+0 HETATM 72 O UNK 0 8.946 -3.513 -4.473 0.00 0.00 O+0 HETATM 73 C UNK 0 8.832 -1.149 -4.501 0.00 0.00 C+0 HETATM 74 O UNK 0 10.068 -1.065 -3.858 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.289 1.547 -0.891 0.00 0.00 C+0 HETATM 76 C UNK 0 0.011 2.573 -1.967 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.571 1.528 -0.412 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.488 2.280 0.181 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.875 1.985 1.384 0.00 0.00 O+0 HETATM 80 H UNK 0 -2.644 6.665 -2.746 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.340 5.567 -2.305 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.035 4.949 -2.732 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.963 6.010 -0.745 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.351 6.826 -0.396 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.401 4.581 0.133 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.890 5.499 1.568 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.183 5.792 1.894 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.754 4.157 2.193 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.681 3.426 -1.510 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.824 4.064 -1.445 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.523 2.263 0.584 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.021 0.510 1.890 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.232 0.907 2.041 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.677 3.073 3.104 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.399 4.738 4.849 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.139 5.980 5.489 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.380 3.322 4.484 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.651 1.725 2.799 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.342 1.851 -2.241 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.848 2.845 -1.810 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.994 1.390 -2.761 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.247 -2.352 -1.262 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.754 -1.765 1.693 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.793 -1.170 0.539 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.574 -2.612 -0.610 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.856 -2.866 1.109 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.951 -3.959 -0.092 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.678 -3.456 -1.639 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.636 -3.911 -0.427 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.493 -2.163 0.083 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.797 -4.061 0.423 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.700 -3.478 1.712 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.868 -2.418 1.727 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.691 -1.438 2.189 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.806 -2.967 -3.605 0.00 0.00 H+0 HETATM 116 H UNK 0 0.737 -2.823 -4.137 0.00 0.00 H+0 HETATM 117 H UNK 0 1.841 -3.629 -2.285 0.00 0.00 H+0 HETATM 118 H UNK 0 0.618 -3.187 -1.087 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.024 -4.606 -2.606 0.00 0.00 H+0 HETATM 120 H UNK 0 0.684 -6.234 -4.023 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.102 -4.708 -4.691 0.00 0.00 H+0 HETATM 122 H UNK 0 1.572 -4.670 -4.042 0.00 0.00 H+0 HETATM 123 H UNK 0 1.085 -6.638 -2.104 0.00 0.00 H+0 HETATM 124 H UNK 0 0.990 -5.538 -0.710 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.466 -6.439 -1.294 0.00 0.00 H+0 HETATM 126 H UNK 0 2.327 -1.413 -3.298 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.519 -0.545 -1.275 0.00 0.00 H+0 HETATM 128 H UNK 0 0.603 -0.584 0.777 0.00 0.00 H+0 HETATM 129 H UNK 0 3.202 -2.060 0.811 0.00 0.00 H+0 HETATM 130 H UNK 0 2.796 0.661 2.330 0.00 0.00 H+0 HETATM 131 H UNK 0 1.854 -0.822 2.435 0.00 0.00 H+0 HETATM 132 H UNK 0 3.259 -0.548 4.388 0.00 0.00 H+0 HETATM 133 H UNK 0 4.766 -0.668 3.407 0.00 0.00 H+0 HETATM 134 H UNK 0 4.417 -2.605 5.551 0.00 0.00 H+0 HETATM 135 H UNK 0 4.795 -3.993 4.506 0.00 0.00 H+0 HETATM 136 H UNK 0 5.106 0.223 0.911 0.00 0.00 H+0 HETATM 137 H UNK 0 7.450 -2.258 -0.146 0.00 0.00 H+0 HETATM 138 H UNK 0 6.826 0.737 -0.108 0.00 0.00 H+0 HETATM 139 H UNK 0 8.468 0.144 -0.355 0.00 0.00 H+0 HETATM 140 H UNK 0 8.391 -1.225 1.751 0.00 0.00 H+0 HETATM 141 H UNK 0 6.689 -0.744 2.015 0.00 0.00 H+0 HETATM 142 H UNK 0 6.154 1.521 2.656 0.00 0.00 H+0 HETATM 143 H UNK 0 6.973 3.520 3.904 0.00 0.00 H+0 HETATM 144 H UNK 0 9.615 4.023 5.373 0.00 0.00 H+0 HETATM 145 H UNK 0 10.985 2.144 3.286 0.00 0.00 H+0 HETATM 146 H UNK 0 10.164 0.172 2.054 0.00 0.00 H+0 HETATM 147 H UNK 0 6.724 -0.714 -2.673 0.00 0.00 H+0 HETATM 148 H UNK 0 7.205 -2.470 -4.675 0.00 0.00 H+0 HETATM 149 H UNK 0 8.884 -3.687 -5.451 0.00 0.00 H+0 HETATM 150 H UNK 0 8.944 -1.125 -5.598 0.00 0.00 H+0 HETATM 151 H UNK 0 8.160 -0.318 -4.170 0.00 0.00 H+0 HETATM 152 H UNK 0 10.713 -1.648 -4.323 0.00 0.00 H+0 HETATM 153 H UNK 0 0.357 1.952 -0.028 0.00 0.00 H+0 HETATM 154 H UNK 0 1.133 2.738 -1.929 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.339 3.565 -1.591 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.375 2.331 -2.953 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 78 89 CONECT 6 5 7 90 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 91 CONECT 10 9 11 92 93 CONECT 11 10 12 17 CONECT 12 11 13 94 CONECT 13 12 14 95 CONECT 14 13 15 16 CONECT 15 14 96 CONECT 16 14 17 97 CONECT 17 16 11 98 CONECT 18 9 19 20 CONECT 19 18 99 100 101 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 26 102 CONECT 23 22 24 25 103 CONECT 24 23 104 105 106 CONECT 25 23 107 CONECT 26 22 27 32 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 108 CONECT 30 29 31 109 110 CONECT 31 30 32 111 112 CONECT 32 31 33 26 113 CONECT 33 32 114 CONECT 34 29 35 115 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 116 CONECT 38 37 39 117 118 CONECT 39 38 40 41 119 CONECT 40 39 120 121 122 CONECT 41 39 123 124 125 CONECT 42 37 43 126 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 75 127 CONECT 46 45 47 128 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 55 129 CONECT 50 49 51 130 131 CONECT 51 50 52 132 133 CONECT 52 51 53 54 CONECT 53 52 134 135 CONECT 54 52 CONECT 55 49 56 136 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 68 137 CONECT 59 58 60 138 139 CONECT 60 59 61 140 141 CONECT 61 60 62 67 CONECT 62 61 63 142 CONECT 63 62 64 143 CONECT 64 63 65 66 CONECT 65 64 144 CONECT 66 64 67 145 CONECT 67 66 61 146 CONECT 68 58 69 147 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 73 148 CONECT 72 71 149 CONECT 73 71 74 150 151 CONECT 74 73 152 CONECT 75 45 76 77 153 CONECT 76 75 154 155 156 CONECT 77 75 78 CONECT 78 77 79 5 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 12 CONECT 95 13 CONECT 96 15 CONECT 97 16 CONECT 98 17 CONECT 99 19 CONECT 100 19 CONECT 101 19 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 24 CONECT 106 24 CONECT 107 25 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 33 CONECT 115 34 CONECT 116 37 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 40 CONECT 121 40 CONECT 122 40 CONECT 123 41 CONECT 124 41 CONECT 125 41 CONECT 126 42 CONECT 127 45 CONECT 128 46 CONECT 129 49 CONECT 130 50 CONECT 131 50 CONECT 132 51 CONECT 133 51 CONECT 134 53 CONECT 135 53 CONECT 136 55 CONECT 137 58 CONECT 138 59 CONECT 139 59 CONECT 140 60 CONECT 141 60 CONECT 142 62 CONECT 143 63 CONECT 144 65 CONECT 145 66 CONECT 146 67 CONECT 147 68 CONECT 148 71 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 74 CONECT 153 75 CONECT 154 76 CONECT 155 76 CONECT 156 76 MASTER 0 0 0 0 0 0 0 0 156 0 318 0 END SMILES for NP0023365 (Oscillapeptin G)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0023365 (Oscillapeptin G)InChI=1S/C53H77N9O17/c1-8-27(4)42-53(78)79-29(6)43(60-46(71)35(19-21-40(54)68)55-45(70)34(56-49(74)39(67)25-63)18-13-30-9-14-32(65)15-10-30)50(75)58-37(23-26(2)3)47(72)57-36-20-22-41(69)62(51(36)76)44(28(5)64)52(77)61(7)38(48(73)59-42)24-31-11-16-33(66)17-12-31/h9-12,14-17,26-29,34-39,41-44,63-67,69H,8,13,18-25H2,1-7H3,(H2,54,68)(H,55,70)(H,56,74)(H,57,72)(H,58,75)(H,59,73)(H,60,71)/t27-,28-,29-,34+,35+,36+,37+,38+,39-,41-,42+,43+,44+/m1/s1 3D Structure for NP0023365 (Oscillapeptin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H77N9O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1112.2450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1111.54374 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-(4-hydroxyphenyl)butanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-(4-hydroxyphenyl)butanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](C(C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC3=CC=C(O)C=C3)NC(=O)[C@H](O)CO)[C@@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H77N9O17/c1-8-27(4)42-53(78)79-29(6)43(60-46(71)35(19-21-40(54)68)55-45(70)34(56-49(74)39(67)25-63)18-13-30-9-14-32(65)15-10-30)50(75)58-37(23-26(2)3)47(72)57-36-20-22-41(69)62(51(36)76)44(28(5)64)52(77)61(7)38(48(73)59-42)24-31-11-16-33(66)17-12-31/h9-12,14-17,26-29,34-39,41-44,63-67,69H,8,13,18-25H2,1-7H3,(H2,54,68)(H,55,70)(H,56,74)(H,57,72)(H,58,75)(H,59,73)(H,60,71)/t27?,28?,29-,34+,35+,36+,37+,38+,39-,41-,42+,43+,44+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QLOMTVNWPCVFDT-ZWQHHCIOSA-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 | NPA018649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588293 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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