Showing NP-Card for Odilorhabdin NOSO-95179 (NP0017878)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:30:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017878 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Odilorhabdin NOSO-95179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Odilorhabdin NOSO-95179 is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on (2Z)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2R)-5-amino-2-[(2-{[(2S)-2-{[(2S,3S)-4-amino-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]pentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamidopent-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017878 (Odilorhabdin NOSO-95179)
Mrv1652307042107383D
148149 0 0 0 0 999 V2000
5.6550 -2.2125 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -1.3202 0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9221 -1.2858 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 -0.2791 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4191 0.5698 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2520 -0.2534 1.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0825 0.2677 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1354 -0.4900 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3469 -1.6328 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9336 0.0320 -1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9833 0.8502 -2.4554 N 0 0 1 0 0 0 0 0 0 0 0 0
13.0531 0.9351 -1.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1703 0.4794 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9360 0.1704 0.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3235 -0.2576 1.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2338 0.8312 1.3064 N 0 0 1 0 0 0 0 0 0 0 0 0
9.3062 0.5531 2.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4711 -0.0769 3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7111 0.5596 2.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6623 1.3009 4.2379 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7003 -2.0793 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 -2.3543 2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -2.3868 1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -2.7358 1.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4869 -2.1820 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -2.5997 -0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -1.2433 -0.9821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -0.6967 -2.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2507 0.5176 -2.6752 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1835 1.7038 -1.7812 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6862 1.5899 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5001 2.9379 0.2395 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1122 -0.2838 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 -0.0455 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8593 -0.1697 -2.8672 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -0.5291 -4.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5065 0.5004 -4.9922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7290 0.5681 -4.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1858 0.4002 -2.7003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0252 -0.4406 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -1.6447 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 0.0702 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 -0.6773 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 -0.6431 1.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2251 0.6146 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 1.3361 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 2.4243 2.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 2.4171 3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 1.3134 2.6868 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 -0.5867 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 -0.7338 -1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3886 -0.3572 0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7813 -0.2535 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3820 0.9176 1.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3316 2.2927 0.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2124 3.1921 0.6911 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1668 2.8812 -0.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8296 2.7668 -1.6112 N 0 0 1 0 0 0 0 0 0 0 0 0
-9.5657 -0.7968 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1326 -1.3110 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0030 -0.7155 -0.4751 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8534 -1.2184 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6996 -2.1980 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7090 -0.8363 2.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5706 -1.4305 3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3056 0.3332 3.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.4027 -3.2416 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 -2.2458 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9661 1.7684 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.5830 1.8301 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.0046 1.2677 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6680 -0.4350 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6722 1.1099 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2838 -0.6295 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1548 -0.5214 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6153 -1.1318 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3279 1.4049 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1888 0.4562 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9796 1.5842 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7035 0.5003 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4073 1.1298 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0187 -0.4605 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5976 1.6754 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3273 0.6853 5.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 -3.0729 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -3.8796 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -2.5249 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -0.9015 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 -1.4496 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 0.7962 -3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 0.2194 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 2.5122 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1663 2.1786 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 0.8632 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.3931 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 3.3885 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 2.8070 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -1.5590 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 -0.4822 -4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 0.1592 -5.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 1.4831 -5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0171 1.4115 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 1.1064 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -1.7972 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -1.2492 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 -1.3257 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 1.0229 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 3.2040 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 1.0979 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9072 -0.2313 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0425 -1.1510 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4436 0.6383 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8659 0.8940 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0051 2.4659 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0576 2.8479 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5881 4.2442 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7123 3.4595 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 2.0648 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5172 3.8381 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4308 3.4108 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7783 1.8110 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4125 -0.2483 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3215 -2.5022 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1026 -3.2073 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5762 -4.0382 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4814 -2.4117 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5934 -1.0724 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6507 -2.3211 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7725 0.9897 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3271 0.6089 4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1689 1.3887 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 12 1 0 0 0 0
12 13 1 0 0 0 0
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6 17 1 0 0 0 0
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17 19 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
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43 50 1 0 0 0 0
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50 52 1 0 0 0 0
52 53 1 0 0 0 0
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56 57 1 0 0 0 0
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53 59 1 0 0 0 0
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59 61 1 0 0 0 0
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62 63 2 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
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67 68 1 0 0 0 0
67 69 1 0 0 0 0
62 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
39 35 1 0 0 0 0
49 45 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
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3 77 1 0 0 0 0
6 78 1 1 0 0 0
7 79 1 0 0 0 0
10 80 1 6 0 0 0
11 81 1 0 0 0 0
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12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
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14 87 1 0 0 0 0
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15 89 1 0 0 0 0
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16 91 1 0 0 0 0
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27102 1 0 0 0 0
28103 1 6 0 0 0
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M END
3D MOL for NP0017878 (Odilorhabdin NOSO-95179)
RDKit 3D
148149 0 0 0 0 0 0 0 0999 V2000
5.6550 -2.2125 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -1.3202 0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9221 -1.2858 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 -0.2791 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4191 0.5698 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2520 -0.2534 1.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0825 0.2677 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1354 -0.4900 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3469 -1.6328 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9336 0.0320 -1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9833 0.8502 -2.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0531 0.9351 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1703 0.4794 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9360 0.1704 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3235 -0.2576 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2338 0.8312 1.3064 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 0.5531 2.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4711 -0.0769 3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7111 0.5596 2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6623 1.3009 4.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 -2.0793 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 -2.3543 2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -2.3868 1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -2.7358 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -2.1820 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -2.5997 -0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -1.2433 -0.9821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -0.6967 -2.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2507 0.5176 -2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 1.7038 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 1.5899 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 2.9379 0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 -0.2838 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4436 -0.6431 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 0.6146 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 1.3361 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 2.4243 2.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 2.4171 3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 1.3134 2.6868 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 -0.5867 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3886 -0.3572 0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7813 -0.2535 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3820 0.9176 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3316 2.2927 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2124 3.1921 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1668 2.8812 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8296 2.7668 -1.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8534 -1.2184 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0017878 (Odilorhabdin NOSO-95179)
Mrv1652307042107383D
148149 0 0 0 0 999 V2000
5.6550 -2.2125 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3235 -0.2576 1.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
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66 67 2 3 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
62 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
39 35 1 0 0 0 0
49 45 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 6 0 0 0
3 77 1 0 0 0 0
6 78 1 1 0 0 0
7 79 1 0 0 0 0
10 80 1 6 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 6 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
23 99 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
27102 1 0 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
36112 1 0 0 0 0
36113 1 0 0 0 0
37114 1 0 0 0 0
37115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
39118 1 1 0 0 0
42119 1 0 0 0 0
43120 1 6 0 0 0
44121 1 0 0 0 0
44122 1 0 0 0 0
46123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 1 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 0 0 0 0
56133 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
72148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017878
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=C(/[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H76N18O11/c1-24(55-40(69)34(32(62)20-47)60-36(65)26(48)9-2-4-14-44)35(64)53-22-33(63)56-28(11-6-16-46)41(70)61-18-8-13-31(61)39(68)59-30(19-25-21-51-23-54-25)38(67)57-27(10-3-5-15-45)37(66)58-29(42(71)72)12-7-17-52-43(49)50/h12,21,23-24,26-28,30-32,34,62H,2-11,13-20,22,44-48H2,1H3,(H,51,54)(H,53,64)(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,68)(H,60,65)(H,71,72)(H4,49,50,52)/b29-12-/t24-,26-,27-,28+,30-,31-,32-,34-/m0/s1
> <INCHI_KEY>
VQUGHNAKLLLLKI-YKEDTOGJSA-N
> <FORMULA>
C43H76N18O11
> <MOLECULAR_WEIGHT>
1021.196
> <EXACT_MASS>
1020.594095339
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
107.77302308696376
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-2-{6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]propanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamido}-5-[(diaminomethylidene)amino]pent-2-enoic acid
> <ALOGPS_LOGP>
-2.74
> <JCHEM_LOGP>
-11.66857111632228
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
6
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.746733106100323
> <JCHEM_PKA_STRONGEST_BASIC>
11.339524419695998
> <JCHEM_POLAR_SURFACE_AREA>
504.7199999999999
> <JCHEM_REFRACTIVITY>
260.8342
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-{6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]propanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]hexanamido}-5-[(diaminomethylidene)amino]pent-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017878 (Odilorhabdin NOSO-95179)
RDKit 3D
148149 0 0 0 0 0 0 0 0999 V2000
5.6550 -2.2125 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -1.3202 0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9221 -1.2858 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 -0.2791 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4191 0.5698 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2520 -0.2534 1.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0825 0.2677 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1354 -0.4900 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3469 -1.6328 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9336 0.0320 -1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9833 0.8502 -2.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0531 0.9351 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1703 0.4794 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9360 0.1704 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3235 -0.2576 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2338 0.8312 1.3064 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 0.5531 2.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4711 -0.0769 3.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7111 0.5596 2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6623 1.3009 4.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 -2.0793 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 -2.3543 2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -2.3868 1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -2.7358 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -2.1820 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -2.5997 -0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -1.2433 -0.9821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -0.6967 -2.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2507 0.5176 -2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 1.7038 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 1.5899 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 2.9379 0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 -0.2838 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 -0.0455 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8593 -0.1697 -2.8672 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -0.5291 -4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 0.5004 -4.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 0.5681 -4.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 0.4002 -2.7003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0252 -0.4406 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -1.6447 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 0.0702 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 -0.6773 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4436 -0.6431 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 0.6146 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 1.3361 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 2.4243 2.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 2.4171 3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 1.3134 2.6868 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 -0.5867 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 -0.7338 -1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3886 -0.3572 0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7813 -0.2535 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3820 0.9176 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3316 2.2927 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2124 3.1921 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1668 2.8812 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8296 2.7668 -1.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5657 -0.7968 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1326 -1.3110 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0030 -0.7155 -0.4751 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8534 -1.2184 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6996 -2.1980 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9679 -2.9724 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5838 -2.5768 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2483 -1.3810 1.6942 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7090 -0.8363 2.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5706 -1.4305 3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3056 0.3332 3.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7799 -0.5877 -2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5020 -0.9844 -3.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9127 0.4567 -3.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4027 -3.2416 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 -2.2458 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 -1.7819 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -0.3816 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2086 -2.0131 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5383 -1.2893 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8935 1.2120 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2694 -0.7787 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9661 1.7684 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3992 0.9426 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5830 1.8301 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4208 1.4055 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0046 1.2677 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6680 -0.4350 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6722 1.1099 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2838 -0.6295 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1548 -0.5214 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6153 -1.1318 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3279 1.4049 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1888 0.4562 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9796 1.5842 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7035 0.5003 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4073 1.1298 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0187 -0.4605 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5976 1.6754 4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3273 0.6853 5.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 -3.0729 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -3.8796 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -2.5249 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -0.9015 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 -1.4496 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 0.7962 -3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 0.2194 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 2.5122 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1663 2.1786 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 0.8632 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.3931 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 3.3885 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 2.8070 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -1.5590 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 -0.4822 -4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 0.1592 -5.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 1.4831 -5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -0.2462 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 1.5725 -4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 1.4115 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 1.1064 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -1.7972 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -1.2492 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 -1.3257 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 1.0229 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 3.2040 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 1.0979 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9072 -0.2313 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0425 -1.1510 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4436 0.6383 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8659 0.8940 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0051 2.4659 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0576 2.8479 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5881 4.2442 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7123 3.4595 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 2.0648 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5172 3.8381 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4308 3.4108 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7783 1.8110 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4125 -0.2483 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3215 -2.5022 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1026 -3.2073 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4814 -2.4117 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5934 -1.0724 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6507 -2.3211 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7725 0.9897 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3271 0.6089 4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1689 1.3887 -2.7522 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
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
6 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
2 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
28 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
43 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
53 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 3
67 68 1 0
67 69 1 0
62 70 1 0
70 71 2 0
70 72 1 0
39 35 1 0
49 45 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 6
3 77 1 0
6 78 1 1
7 79 1 0
10 80 1 6
11 81 1 0
11 82 1 0
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
15 89 1 0
15 90 1 0
16 91 1 0
16 92 1 0
17 93 1 6
18 94 1 0
19 95 1 0
19 96 1 0
20 97 1 0
20 98 1 0
23 99 1 0
24100 1 0
24101 1 0
27102 1 0
28103 1 6
29104 1 0
29105 1 0
30106 1 0
30107 1 0
31108 1 0
31109 1 0
32110 1 0
32111 1 0
36112 1 0
36113 1 0
37114 1 0
37115 1 0
38116 1 0
38117 1 0
39118 1 1
42119 1 0
43120 1 6
44121 1 0
44122 1 0
46123 1 0
48124 1 0
49125 1 0
52126 1 0
53127 1 1
54128 1 0
54129 1 0
55130 1 0
55131 1 0
56132 1 0
56133 1 0
57134 1 0
57135 1 0
58136 1 0
58137 1 0
61138 1 0
63139 1 0
64140 1 0
64141 1 0
65142 1 0
65143 1 0
68144 1 0
68145 1 0
69146 1 0
69147 1 0
72148 1 0
M END
PDB for NP0017878 (Odilorhabdin NOSO-95179)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 5.655 -2.212 -0.718 0.00 0.00 C+0 HETATM 2 C UNK 0 5.585 -1.320 0.553 0.00 0.00 C+0 HETATM 3 N UNK 0 6.922 -1.286 1.053 0.00 0.00 N+0 HETATM 4 C UNK 0 7.842 -0.279 0.614 0.00 0.00 C+0 HETATM 5 O UNK 0 7.419 0.570 -0.213 0.00 0.00 O+0 HETATM 6 C UNK 0 9.252 -0.253 1.116 0.00 0.00 C+0 HETATM 7 N UNK 0 10.082 0.268 0.040 0.00 0.00 N+0 HETATM 8 C UNK 0 11.135 -0.490 -0.530 0.00 0.00 C+0 HETATM 9 O UNK 0 11.347 -1.633 -0.060 0.00 0.00 O+0 HETATM 10 C UNK 0 11.934 0.032 -1.618 0.00 0.00 C+0 HETATM 11 N UNK 0 10.983 0.850 -2.455 0.00 0.00 N+0 HETATM 12 C UNK 0 13.053 0.935 -1.337 0.00 0.00 C+0 HETATM 13 C UNK 0 14.170 0.479 -0.501 0.00 0.00 C+0 HETATM 14 C UNK 0 13.936 0.170 0.937 0.00 0.00 C+0 HETATM 15 C UNK 0 15.323 -0.258 1.500 0.00 0.00 C+0 HETATM 16 N UNK 0 16.234 0.831 1.306 0.00 0.00 N+0 HETATM 17 C UNK 0 9.306 0.553 2.373 0.00 0.00 C+0 HETATM 18 O UNK 0 8.471 -0.077 3.300 0.00 0.00 O+0 HETATM 19 C UNK 0 10.711 0.560 2.973 0.00 0.00 C+0 HETATM 20 N UNK 0 10.662 1.301 4.238 0.00 0.00 N+0 HETATM 21 C UNK 0 4.700 -2.079 1.544 0.00 0.00 C+0 HETATM 22 O UNK 0 5.410 -2.354 2.611 0.00 0.00 O+0 HETATM 23 N UNK 0 3.466 -2.387 1.309 0.00 0.00 N+0 HETATM 24 C UNK 0 2.090 -2.736 1.057 0.00 0.00 C+0 HETATM 25 C UNK 0 1.487 -2.182 -0.165 0.00 0.00 C+0 HETATM 26 O UNK 0 0.327 -2.600 -0.458 0.00 0.00 O+0 HETATM 27 N UNK 0 2.104 -1.243 -0.982 0.00 0.00 N+0 HETATM 28 C UNK 0 1.536 -0.697 -2.207 0.00 0.00 C+0 HETATM 29 C UNK 0 2.251 0.518 -2.675 0.00 0.00 C+0 HETATM 30 C UNK 0 2.184 1.704 -1.781 0.00 0.00 C+0 HETATM 31 C UNK 0 2.686 1.590 -0.393 0.00 0.00 C+0 HETATM 32 N UNK 0 2.500 2.938 0.240 0.00 0.00 N+0 HETATM 33 C UNK 0 0.112 -0.284 -1.813 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.227 -0.046 -0.656 0.00 0.00 O+0 HETATM 35 N UNK 0 -0.859 -0.170 -2.867 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.668 -0.529 -4.240 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.506 0.500 -4.992 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.729 0.568 -4.070 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.186 0.400 -2.700 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.025 -0.441 -1.798 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.695 -1.645 -1.652 0.00 0.00 O+0 HETATM 42 N UNK 0 -4.140 0.070 -1.121 0.00 0.00 N+0 HETATM 43 C UNK 0 -4.979 -0.677 -0.225 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.444 -0.643 1.143 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.225 0.615 1.825 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.021 1.336 1.671 0.00 0.00 C+0 HETATM 47 N UNK 0 -3.084 2.424 2.450 0.00 0.00 N+0 HETATM 48 C UNK 0 -4.268 2.417 3.082 0.00 0.00 C+0 HETATM 49 N UNK 0 -4.938 1.313 2.687 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.424 -0.587 -0.463 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.771 -0.734 -1.674 0.00 0.00 O+0 HETATM 52 N UNK 0 -7.389 -0.357 0.507 0.00 0.00 N+0 HETATM 53 C UNK 0 -8.781 -0.254 0.600 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.382 0.918 1.245 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.332 2.293 0.833 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.212 3.192 0.691 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.167 2.881 -0.326 0.00 0.00 C+0 HETATM 58 N UNK 0 -7.830 2.767 -1.611 0.00 0.00 N+0 HETATM 59 C UNK 0 -9.566 -0.797 -0.566 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.133 -1.311 -1.584 0.00 0.00 O+0 HETATM 61 N UNK 0 -11.003 -0.716 -0.475 0.00 0.00 N+0 HETATM 62 C UNK 0 -11.853 -1.218 -1.482 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.700 -2.198 -1.332 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.968 -2.972 -0.151 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.584 -2.577 1.203 0.00 0.00 C+0 HETATM 66 N UNK 0 -13.248 -1.381 1.694 0.00 0.00 N+0 HETATM 67 C UNK 0 -12.709 -0.836 2.756 0.00 0.00 C+0 HETATM 68 N UNK 0 -11.571 -1.431 3.336 0.00 0.00 N+0 HETATM 69 N UNK 0 -13.306 0.333 3.274 0.00 0.00 N+0 HETATM 70 C UNK 0 -11.780 -0.588 -2.830 0.00 0.00 C+0 HETATM 71 O UNK 0 -12.502 -0.984 -3.760 0.00 0.00 O+0 HETATM 72 O UNK 0 -10.913 0.457 -3.090 0.00 0.00 O+0 HETATM 73 H UNK 0 5.403 -3.242 -0.433 0.00 0.00 H+0 HETATM 74 H UNK 0 6.725 -2.246 -1.087 0.00 0.00 H+0 HETATM 75 H UNK 0 5.085 -1.782 -1.527 0.00 0.00 H+0 HETATM 76 H UNK 0 5.145 -0.382 0.251 0.00 0.00 H+0 HETATM 77 H UNK 0 7.209 -2.013 1.752 0.00 0.00 H+0 HETATM 78 H UNK 0 9.538 -1.289 1.371 0.00 0.00 H+0 HETATM 79 H UNK 0 9.893 1.212 -0.309 0.00 0.00 H+0 HETATM 80 H UNK 0 12.269 -0.779 -2.336 0.00 0.00 H+0 HETATM 81 H UNK 0 10.966 1.768 -1.958 0.00 0.00 H+0 HETATM 82 H UNK 0 11.399 0.943 -3.398 0.00 0.00 H+0 HETATM 83 H UNK 0 12.583 1.830 -0.780 0.00 0.00 H+0 HETATM 84 H UNK 0 13.421 1.406 -2.307 0.00 0.00 H+0 HETATM 85 H UNK 0 15.005 1.268 -0.583 0.00 0.00 H+0 HETATM 86 H UNK 0 14.668 -0.435 -1.004 0.00 0.00 H+0 HETATM 87 H UNK 0 13.672 1.110 1.503 0.00 0.00 H+0 HETATM 88 H UNK 0 13.284 -0.630 1.193 0.00 0.00 H+0 HETATM 89 H UNK 0 15.155 -0.521 2.550 0.00 0.00 H+0 HETATM 90 H UNK 0 15.615 -1.132 0.876 0.00 0.00 H+0 HETATM 91 H UNK 0 16.328 1.405 2.195 0.00 0.00 H+0 HETATM 92 H UNK 0 17.189 0.456 1.089 0.00 0.00 H+0 HETATM 93 H UNK 0 8.980 1.584 2.289 0.00 0.00 H+0 HETATM 94 H UNK 0 7.704 0.500 3.516 0.00 0.00 H+0 HETATM 95 H UNK 0 11.407 1.130 2.339 0.00 0.00 H+0 HETATM 96 H UNK 0 11.019 -0.461 3.180 0.00 0.00 H+0 HETATM 97 H UNK 0 11.598 1.675 4.489 0.00 0.00 H+0 HETATM 98 H UNK 0 10.327 0.685 5.000 0.00 0.00 H+0 HETATM 99 H UNK 0 3.370 -3.073 2.494 0.00 0.00 H+0 HETATM 100 H UNK 0 2.062 -3.880 0.964 0.00 0.00 H+0 HETATM 101 H UNK 0 1.434 -2.525 1.950 0.00 0.00 H+0 HETATM 102 H UNK 0 3.059 -0.902 -0.746 0.00 0.00 H+0 HETATM 103 H UNK 0 1.370 -1.450 -2.935 0.00 0.00 H+0 HETATM 104 H UNK 0 1.942 0.796 -3.687 0.00 0.00 H+0 HETATM 105 H UNK 0 3.354 0.219 -2.706 0.00 0.00 H+0 HETATM 106 H UNK 0 2.821 2.512 -2.282 0.00 0.00 H+0 HETATM 107 H UNK 0 1.166 2.179 -1.789 0.00 0.00 H+0 HETATM 108 H UNK 0 2.151 0.863 0.261 0.00 0.00 H+0 HETATM 109 H UNK 0 3.764 1.393 -0.302 0.00 0.00 H+0 HETATM 110 H UNK 0 1.660 3.389 -0.233 0.00 0.00 H+0 HETATM 111 H UNK 0 2.302 2.807 1.265 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.084 -1.559 -4.451 0.00 0.00 H+0 HETATM 113 H UNK 0 0.331 -0.482 -4.644 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.814 0.159 -5.974 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.035 1.483 -5.001 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.442 -0.246 -4.307 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.236 1.573 -4.185 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.017 1.412 -2.243 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.348 1.106 -1.314 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.761 -1.797 -0.599 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.180 -1.249 1.785 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.523 -1.326 1.210 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.199 1.023 1.012 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.553 3.204 3.778 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.878 1.098 3.059 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.907 -0.231 1.500 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.043 -1.151 1.359 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.444 0.638 1.638 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.866 0.894 2.326 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.005 2.466 -0.111 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.058 2.848 1.598 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.588 4.244 0.384 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.712 3.459 1.690 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.503 2.065 -0.157 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.517 3.838 -0.436 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.431 3.411 -2.345 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.778 1.811 -2.012 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.412 -0.248 0.326 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.322 -2.502 -2.238 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.103 -3.207 -0.090 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.576 -4.038 -0.371 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.481 -2.412 1.322 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.808 -3.441 1.892 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.593 -1.072 3.247 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.651 -2.321 3.924 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.773 0.990 2.587 0.00 0.00 H+0 HETATM 147 H UNK 0 -13.327 0.609 4.281 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.169 1.389 -2.752 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 21 76 CONECT 3 2 4 77 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 17 78 CONECT 7 6 8 79 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 80 CONECT 11 10 81 82 CONECT 12 10 13 83 84 CONECT 13 12 14 85 86 CONECT 14 13 15 87 88 CONECT 15 14 16 89 90 CONECT 16 15 91 92 CONECT 17 6 18 19 93 CONECT 18 17 94 CONECT 19 17 20 95 96 CONECT 20 19 97 98 CONECT 21 2 22 23 CONECT 22 21 CONECT 23 21 24 99 CONECT 24 23 25 100 101 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 102 CONECT 28 27 29 33 103 CONECT 29 28 30 104 105 CONECT 30 29 31 106 107 CONECT 31 30 32 108 109 CONECT 32 31 110 111 CONECT 33 28 34 35 CONECT 34 33 CONECT 35 33 36 39 CONECT 36 35 37 112 113 CONECT 37 36 38 114 115 CONECT 38 37 39 116 117 CONECT 39 38 40 35 118 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 119 CONECT 43 42 44 50 120 CONECT 44 43 45 121 122 CONECT 45 44 46 49 CONECT 46 45 47 123 CONECT 47 46 48 CONECT 48 47 49 124 CONECT 49 48 45 125 CONECT 50 43 51 52 CONECT 51 50 CONECT 52 50 53 126 CONECT 53 52 54 59 127 CONECT 54 53 55 128 129 CONECT 55 54 56 130 131 CONECT 56 55 57 132 133 CONECT 57 56 58 134 135 CONECT 58 57 136 137 CONECT 59 53 60 61 CONECT 60 59 CONECT 61 59 62 138 CONECT 62 61 63 70 CONECT 63 62 64 139 CONECT 64 63 65 140 141 CONECT 65 64 66 142 143 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 144 145 CONECT 69 67 146 147 CONECT 70 62 71 72 CONECT 71 70 CONECT 72 70 148 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 3 CONECT 78 6 CONECT 79 7 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 15 CONECT 90 15 CONECT 91 16 CONECT 92 16 CONECT 93 17 CONECT 94 18 CONECT 95 19 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 23 CONECT 100 24 CONECT 101 24 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 31 CONECT 110 32 CONECT 111 32 CONECT 112 36 CONECT 113 36 CONECT 114 37 CONECT 115 37 CONECT 116 38 CONECT 117 38 CONECT 118 39 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 44 CONECT 123 46 CONECT 124 48 CONECT 125 49 CONECT 126 52 CONECT 127 53 CONECT 128 54 CONECT 129 54 CONECT 130 55 CONECT 131 55 CONECT 132 56 CONECT 133 56 CONECT 134 57 CONECT 135 57 CONECT 136 58 CONECT 137 58 CONECT 138 61 CONECT 139 63 CONECT 140 64 CONECT 141 64 CONECT 142 65 CONECT 143 65 CONECT 144 68 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 72 MASTER 0 0 0 0 0 0 0 0 148 0 298 0 END SMILES for NP0017878 (Odilorhabdin NOSO-95179)[H]OC(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=C(/[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0017878 (Odilorhabdin NOSO-95179)InChI=1S/C43H76N18O11/c1-24(55-40(69)34(32(62)20-47)60-36(65)26(48)9-2-4-14-44)35(64)53-22-33(63)56-28(11-6-16-46)41(70)61-18-8-13-31(61)39(68)59-30(19-25-21-51-23-54-25)38(67)57-27(10-3-5-15-45)37(66)58-29(42(71)72)12-7-17-52-43(49)50/h12,21,23-24,26-28,30-32,34,62H,2-11,13-20,22,44-48H2,1H3,(H,51,54)(H,53,64)(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,68)(H,60,65)(H,71,72)(H4,49,50,52)/b29-12-/t24-,26-,27-,28+,30-,31-,32-,34-/m0/s1 3D Structure for NP0017878 (Odilorhabdin NOSO-95179) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C43H76N18O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1021.1960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1020.59410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z)-2-{6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]propanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamido}-5-[(diaminomethylidene)amino]pent-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z)-2-{6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]propanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]hexanamido}-5-[(diaminomethylidene)amino]pent-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N\C(=C/CCN=C(N)N)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H76N18O11/c1-24(55-40(69)34(32(62)20-47)60-36(65)26(48)9-2-4-14-44)35(64)53-22-33(63)56-28(11-6-16-46)41(70)61-18-8-13-31(61)39(68)59-30(19-25-21-51-23-54-25)38(67)57-27(10-3-5-15-45)37(66)58-29(42(71)72)12-7-17-52-43(49)50/h12,21,23-24,26-28,30-32,34,62H,2-11,13-20,22,44-48H2,1H3,(H,51,54)(H,53,64)(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,68)(H,60,65)(H,71,72)(H4,49,50,52)/b29-12-/t24-,26-,27-,28+,30-,31-,32-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VQUGHNAKLLLLKI-YKEDTOGJSA-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 | NPA028341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 90632636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 121246409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
